Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/524/Gau-666005.inp" -scrdir="/scratch/webmo-77271/524/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 666006. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anh armonic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- C3H6 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.51025 B2 1.51025 B3 1.08772 B4 1.08772 B5 1.08772 B6 1.08772 B7 1.08772 B8 1.08772 A1 60. A2 117.6656 A3 117.6656 A4 117.6656 A5 117.6656 A6 117.6656 A7 117.6656 D1 107.61826 D2 -107.61826 D3 107.61826 D4 -107.61826 D5 107.61826 D6 -107.61826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,3) 1.5102 estimate D2E/DX2 ! ! R3 R(1,8) 1.0877 estimate D2E/DX2 ! ! R4 R(1,9) 1.0877 estimate D2E/DX2 ! ! R5 R(2,3) 1.5102 estimate D2E/DX2 ! ! R6 R(2,6) 1.0877 estimate D2E/DX2 ! ! R7 R(2,7) 1.0877 estimate D2E/DX2 ! ! R8 R(3,4) 1.0877 estimate D2E/DX2 ! ! R9 R(3,5) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,8) 117.6656 estimate D2E/DX2 ! ! A2 A(2,1,9) 117.6656 estimate D2E/DX2 ! ! A3 A(3,1,8) 117.6656 estimate D2E/DX2 ! ! A4 A(3,1,9) 117.6656 estimate D2E/DX2 ! ! A5 A(8,1,9) 115.1576 estimate D2E/DX2 ! ! A6 A(1,2,6) 117.6656 estimate D2E/DX2 ! ! A7 A(1,2,7) 117.6656 estimate D2E/DX2 ! ! A8 A(3,2,6) 117.6656 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.6656 estimate D2E/DX2 ! ! A10 A(6,2,7) 115.1576 estimate D2E/DX2 ! ! A11 A(1,3,4) 117.6656 estimate D2E/DX2 ! ! A12 A(1,3,5) 117.6656 estimate D2E/DX2 ! ! A13 A(2,3,4) 117.6656 estimate D2E/DX2 ! ! A14 A(2,3,5) 117.6656 estimate D2E/DX2 ! ! A15 A(4,3,5) 115.1576 estimate D2E/DX2 ! ! D1 D(8,1,2,6) -144.7635 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 0.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 144.7635 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 144.7635 estimate D2E/DX2 ! ! D6 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(9,1,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(9,1,3,5) -144.7635 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 144.7635 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -144.7635 estimate D2E/DX2 ! ! D12 D(7,2,3,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 1.510249 3 6 0 1.307914 0.000000 0.755125 4 1 0 1.891081 0.918173 0.755125 5 1 0 1.891081 -0.918173 0.755125 6 1 0 -0.291584 0.918173 2.015287 7 1 0 -0.291584 -0.918173 2.015287 8 1 0 -0.291584 -0.918173 -0.505037 9 1 0 -0.291584 0.918173 -0.505037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510249 0.000000 3 C 1.510249 1.510249 0.000000 4 H 2.233706 2.233706 1.087715 0.000000 5 H 2.233706 2.233706 1.087715 1.836345 0.000000 6 H 2.233706 1.087715 2.233706 2.520324 3.118365 7 H 2.233706 1.087715 2.233706 3.118365 2.520324 8 H 1.087715 2.233706 2.233706 3.118365 2.520324 9 H 1.087715 2.233706 2.233706 2.520324 3.118365 6 7 8 9 6 H 0.000000 7 H 1.836345 0.000000 8 H 3.118365 2.520324 0.000000 9 H 2.520324 3.118365 1.836345 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.871943 -0.000000 2 6 0 -0.755125 -0.435971 -0.000000 3 6 0 0.755125 -0.435971 0.000000 4 1 0 1.260162 -0.727555 0.918173 5 1 0 1.260162 -0.727555 -0.918173 6 1 0 -1.260162 -0.727555 0.918173 7 1 0 -1.260162 -0.727555 -0.918173 8 1 0 0.000000 1.455110 -0.918173 9 1 0 0.000000 1.455110 0.918173 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0669229 20.0669229 12.5798460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5559835884 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.77D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933178083 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E') (E') (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E') (E') (E") (E") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17135 -10.17092 -10.17092 -0.85137 -0.59768 Alpha occ. eigenvalues -- -0.59768 -0.49663 -0.46649 -0.36701 -0.36701 Alpha occ. eigenvalues -- -0.29807 -0.29807 Alpha virt. eigenvalues -- 0.02058 0.02747 0.02747 0.03156 0.07298 Alpha virt. eigenvalues -- 0.07977 0.07977 0.08619 0.08619 0.10170 Alpha virt. eigenvalues -- 0.14395 0.14395 0.15802 0.18846 0.18956 Alpha virt. eigenvalues -- 0.24127 0.24127 0.24851 0.24851 0.27963 Alpha virt. eigenvalues -- 0.27963 0.37610 0.39876 0.45893 0.45893 Alpha virt. eigenvalues -- 0.47705 0.47705 0.52222 0.57223 0.57223 Alpha virt. eigenvalues -- 0.58951 0.59672 0.62505 0.64660 0.64660 Alpha virt. eigenvalues -- 0.67106 0.67106 0.79726 0.91135 0.91135 Alpha virt. eigenvalues -- 0.91478 0.95464 0.95464 0.99962 1.12406 Alpha virt. eigenvalues -- 1.12406 1.12861 1.12861 1.19366 1.19366 Alpha virt. eigenvalues -- 1.25235 1.25235 1.37882 1.41197 1.65439 Alpha virt. eigenvalues -- 1.78220 1.78886 1.78886 1.79535 1.79535 Alpha virt. eigenvalues -- 2.00151 2.00151 2.18895 2.19619 2.20954 Alpha virt. eigenvalues -- 2.20954 2.23645 2.42708 2.42708 2.49467 Alpha virt. eigenvalues -- 2.49467 2.50611 2.53711 2.73543 2.75692 Alpha virt. eigenvalues -- 2.75692 2.88324 2.88324 2.89592 2.89592 Alpha virt. eigenvalues -- 2.98723 3.09858 3.18592 3.18592 3.25383 Alpha virt. eigenvalues -- 3.25383 3.42046 3.45482 3.45482 3.47492 Alpha virt. eigenvalues -- 3.57720 3.58155 3.58155 3.63027 3.63027 Alpha virt. eigenvalues -- 3.79752 3.98522 4.09603 4.27516 4.27516 Alpha virt. eigenvalues -- 4.88092 4.88092 23.83177 23.83177 24.22045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941829 0.246682 0.246682 -0.023148 -0.023148 -0.023148 2 C 0.246682 4.941829 0.246682 -0.023148 -0.023148 0.412027 3 C 0.246682 0.246682 4.941829 0.412027 0.412027 -0.023148 4 H -0.023148 -0.023148 0.412027 0.596365 -0.036240 -0.007914 5 H -0.023148 -0.023148 0.412027 -0.036240 0.596365 0.003322 6 H -0.023148 0.412027 -0.023148 -0.007914 0.003322 0.596365 7 H -0.023148 0.412027 -0.023148 0.003322 -0.007914 -0.036240 8 H 0.412027 -0.023148 -0.023148 0.003322 -0.007914 0.003322 9 H 0.412027 -0.023148 -0.023148 -0.007914 0.003322 -0.007914 7 8 9 1 C -0.023148 0.412027 0.412027 2 C 0.412027 -0.023148 -0.023148 3 C -0.023148 -0.023148 -0.023148 4 H 0.003322 0.003322 -0.007914 5 H -0.007914 -0.007914 0.003322 6 H -0.036240 0.003322 -0.007914 7 H 0.596365 -0.007914 0.003322 8 H -0.007914 0.596365 -0.036240 9 H 0.003322 -0.036240 0.596365 Mulliken charges: 1 1 C -0.166655 2 C -0.166655 3 C -0.166655 4 H 0.083327 5 H 0.083327 6 H 0.083327 7 H 0.083327 8 H 0.083327 9 H 0.083327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 Electronic spatial extent (au): = 157.4005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0597 YY= -21.0597 ZZ= -18.5414 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8394 YY= -0.8394 ZZ= 1.6789 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1420 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1420 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7638 YYYY= -91.7638 ZZZZ= -41.4710 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.5879 XXZZ= -19.9949 YYZZ= -19.9949 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.555598358841D+01 E-N=-4.237669829916D+02 KE= 1.172831192810D+02 Symmetry A1 KE= 7.415074346330D+01 Symmetry A2 KE= 2.128482088881D+00 Symmetry B1 KE= 3.708382548391D+01 Symmetry B2 KE= 3.920068244877D+00 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 0.000302120 0.000000000 0.000523287 2 6 0.000302120 -0.000000000 -0.000523287 3 6 -0.000604240 -0.000000000 0.000000000 4 1 -0.000892467 -0.003798599 0.000000000 5 1 -0.000892467 0.003798599 -0.000000000 6 1 0.000446234 -0.003798599 -0.000772899 7 1 0.000446234 0.003798599 -0.000772899 8 1 0.000446234 0.003798599 0.000772899 9 1 0.000446234 -0.003798599 0.000772899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798599 RMS 0.001850430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684997 RMS 0.001629182 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01922 0.03013 0.03013 0.03013 0.03418 Eigenvalues --- 0.03418 0.10538 0.10538 0.10992 0.16000 Eigenvalues --- 0.16000 0.16000 0.27753 0.27753 0.31325 Eigenvalues --- 0.35078 0.35078 0.35078 0.35078 0.35078 Eigenvalues --- 0.35078 RFO step: Lambda=-3.26167419D-04 EMin= 1.92186511D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00581156 RMS(Int)= 0.00002479 Iteration 2 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 ClnCor: largest displacement from symmetrization is 5.87D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85396 -0.00138 0.00000 -0.00440 -0.00440 2.84956 R2 2.85396 -0.00138 0.00000 -0.00440 -0.00440 2.84956 R3 2.05548 -0.00368 0.00000 -0.01050 -0.01050 2.04499 R4 2.05548 -0.00368 0.00000 -0.01050 -0.01050 2.04499 R5 2.85396 -0.00138 0.00000 -0.00440 -0.00440 2.84956 R6 2.05548 -0.00368 0.00000 -0.01050 -0.01050 2.04499 R7 2.05548 -0.00368 0.00000 -0.01050 -0.01050 2.04499 R8 2.05548 -0.00368 0.00000 -0.01050 -0.01050 2.04499 R9 2.05548 -0.00368 0.00000 -0.01050 -0.01050 2.04499 A1 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A2 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A3 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A4 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A5 2.00988 -0.00106 0.00000 -0.00959 -0.00959 2.00029 A6 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A7 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A8 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A9 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A10 2.00988 -0.00106 0.00000 -0.00959 -0.00959 2.00029 A11 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A12 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A13 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A14 2.05365 0.00044 0.00000 0.00396 0.00396 2.05761 A15 2.00988 -0.00106 0.00000 -0.00959 -0.00959 2.00029 D1 -2.52660 0.00067 0.00000 0.00612 0.00612 -2.52048 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.52660 -0.00067 0.00000 -0.00612 -0.00612 2.52048 D5 2.52660 -0.00067 0.00000 -0.00612 -0.00612 2.52048 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -2.52660 0.00067 0.00000 0.00612 0.00612 -2.52048 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.52660 -0.00067 0.00000 -0.00612 -0.00612 2.52048 D11 -2.52660 0.00067 0.00000 0.00612 0.00612 -2.52048 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003685 0.000002 NO RMS Force 0.001629 0.000001 NO Maximum Displacement 0.014136 0.000006 NO RMS Displacement 0.005817 0.000004 NO Predicted change in Energy=-1.633666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000672 0.000000 0.001164 2 6 0 0.000672 0.000000 1.509085 3 6 0 1.306570 -0.000000 0.755125 4 1 0 1.891132 0.910692 0.755125 5 1 0 1.891132 -0.910692 0.755125 6 1 0 -0.291609 0.910692 2.015331 7 1 0 -0.291609 -0.910692 2.015331 8 1 0 -0.291609 -0.910692 -0.505082 9 1 0 -0.291609 0.910692 -0.505082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507921 0.000000 3 C 1.507921 1.507921 0.000000 4 H 2.229721 2.229721 1.082161 0.000000 5 H 2.229721 2.229721 1.082161 1.821385 0.000000 6 H 2.229721 1.082161 2.229721 2.520412 3.109650 7 H 2.229721 1.082161 2.229721 3.109650 2.520412 8 H 1.082161 2.229721 2.229721 3.109650 2.520412 9 H 1.082161 2.229721 2.229721 2.520412 3.109650 6 7 8 9 6 H 0.000000 7 H 1.821385 0.000000 8 H 3.109650 2.520412 0.000000 9 H 2.520412 3.109650 1.821385 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.870599 -0.000000 2 6 0 -0.753961 -0.435299 -0.000000 3 6 0 0.753961 -0.435299 -0.000000 4 1 0 1.260206 -0.727580 0.910692 5 1 0 1.260206 -0.727580 -0.910692 6 1 0 -1.260206 -0.727580 0.910692 7 1 0 -1.260206 -0.727580 -0.910692 8 1 0 0.000000 1.455161 -0.910692 9 1 0 0.000000 1.455161 0.910692 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1665587 20.1665587 12.6060188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7446787910 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.75D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E') (E') (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E') (E') (E") (E") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933354229 A.U. after 7 cycles NFock= 7 Conv=0.75D-09 -V/T= 2.0051 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 0.000883712 0.000000000 0.001530634 2 6 0.000883712 -0.000000000 -0.001530634 3 6 -0.001767424 -0.000000000 0.000000000 4 1 0.000467418 -0.000132182 -0.000000000 5 1 0.000467418 0.000132182 -0.000000000 6 1 -0.000233709 -0.000132182 0.000404796 7 1 -0.000233709 0.000132182 0.000404796 8 1 -0.000233709 0.000132182 -0.000404796 9 1 -0.000233709 -0.000132182 -0.000404796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767424 RMS 0.000632077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480695 RMS 0.000229562 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-04 DEPred=-1.63D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.6818D-01 1.1255D-01 Trust test= 1.08D+00 RLast= 3.75D-02 DXMaxT set to 1.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01924 0.03017 0.03017 0.03017 0.03411 Eigenvalues --- 0.03411 0.09312 0.10498 0.10498 0.16000 Eigenvalues --- 0.16000 0.16000 0.27702 0.27702 0.30154 Eigenvalues --- 0.35078 0.35078 0.35078 0.35078 0.35078 Eigenvalues --- 0.39714 RFO step: Lambda=-1.22488065D-05 EMin= 1.92417999D-02 Quartic linear search produced a step of 0.08101. Iteration 1 RMS(Cart)= 0.00139265 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 7.94D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84956 -0.00048 -0.00036 -0.00146 -0.00182 2.84774 R2 2.84956 -0.00048 -0.00036 -0.00146 -0.00182 2.84774 R3 2.04499 0.00014 -0.00085 0.00090 0.00005 2.04504 R4 2.04499 0.00014 -0.00085 0.00090 0.00005 2.04504 R5 2.84956 -0.00048 -0.00036 -0.00146 -0.00182 2.84774 R6 2.04499 0.00014 -0.00085 0.00090 0.00005 2.04504 R7 2.04499 0.00014 -0.00085 0.00090 0.00005 2.04504 R8 2.04499 0.00014 -0.00085 0.00090 0.00005 2.04504 R9 2.04499 0.00014 -0.00085 0.00090 0.00005 2.04504 A1 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A2 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A3 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A4 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A5 2.00029 -0.00038 -0.00078 -0.00331 -0.00408 1.99621 A6 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A7 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A8 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A9 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A10 2.00029 -0.00038 -0.00078 -0.00331 -0.00408 1.99621 A11 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A12 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A13 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A14 2.05761 0.00016 0.00032 0.00136 0.00168 2.05929 A15 2.00029 -0.00038 -0.00078 -0.00331 -0.00408 1.99621 D1 -2.52048 0.00024 0.00050 0.00212 0.00261 -2.51786 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 2.52048 -0.00024 -0.00050 -0.00212 -0.00261 2.51786 D5 2.52048 -0.00024 -0.00050 -0.00212 -0.00261 2.51786 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -2.52048 0.00024 0.00050 0.00212 0.00261 -2.51786 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 2.52048 -0.00024 -0.00050 -0.00212 -0.00261 2.51786 D11 -2.52048 0.00024 0.00050 0.00212 0.00261 -2.51786 D12 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000481 0.000002 NO RMS Force 0.000230 0.000001 NO Maximum Displacement 0.002487 0.000006 NO RMS Displacement 0.001393 0.000004 NO Predicted change in Energy=-7.197191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000950 -0.000000 0.001645 2 6 0 0.000950 -0.000000 1.508604 3 6 0 1.306014 0.000000 0.755125 4 1 0 1.892448 0.909520 0.755125 5 1 0 1.892448 -0.909520 0.755125 6 1 0 -0.292267 0.909520 2.016470 7 1 0 -0.292267 -0.909520 2.016470 8 1 0 -0.292267 -0.909520 -0.506221 9 1 0 -0.292267 0.909520 -0.506221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506959 0.000000 3 C 1.506959 1.506959 0.000000 4 H 2.229960 2.229960 1.082189 0.000000 5 H 2.229960 2.229960 1.082189 1.819041 0.000000 6 H 2.229960 1.082189 2.229960 2.522692 3.110126 7 H 2.229960 1.082189 2.229960 3.110126 2.522692 8 H 1.082189 2.229960 2.229960 3.110126 2.522692 9 H 1.082189 2.229960 2.229960 2.522692 3.110126 6 7 8 9 6 H 0.000000 7 H 1.819041 0.000000 8 H 3.110126 2.522692 0.000000 9 H 2.522692 3.110126 1.819041 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.870043 0.000000 2 6 0 -0.753479 -0.435021 -0.000000 3 6 0 0.753479 -0.435021 0.000000 4 1 0 1.261346 -0.728238 0.909520 5 1 0 1.261346 -0.728238 -0.909520 6 1 0 -1.261346 -0.728238 0.909520 7 1 0 -1.261346 -0.728238 -0.909520 8 1 0 0.000000 1.456477 -0.909520 9 1 0 0.000000 1.456477 0.909520 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1816443 20.1816443 12.6096878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7664500642 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933363911 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0051 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 0.000375106 0.000000000 0.000649702 2 6 0.000375106 -0.000000000 -0.000649702 3 6 -0.000750211 -0.000000000 0.000000000 4 1 0.000238472 0.000064924 0.000000000 5 1 0.000238472 -0.000064924 -0.000000000 6 1 -0.000119236 0.000064924 0.000206523 7 1 -0.000119236 -0.000064924 0.000206523 8 1 -0.000119236 -0.000064924 -0.000206523 9 1 -0.000119236 0.000064924 -0.000206523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750211 RMS 0.000275879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183792 RMS 0.000107275 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.68D-06 DEPred=-7.20D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.8929D-01 3.4843D-02 Trust test= 1.35D+00 RLast= 1.16D-02 DXMaxT set to 1.13D-01 ITU= 1 1 0 Eigenvalues --- 0.01925 0.03019 0.03019 0.03019 0.03408 Eigenvalues --- 0.03408 0.06418 0.10480 0.10480 0.16000 Eigenvalues --- 0.16000 0.16000 0.27680 0.27680 0.29287 Eigenvalues --- 0.35078 0.35078 0.35078 0.35078 0.35078 Eigenvalues --- 0.40780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39791851D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56554 -0.56554 Iteration 1 RMS(Cart)= 0.00079622 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 4.49D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84774 -0.00016 -0.00103 0.00006 -0.00097 2.84677 R2 2.84774 -0.00016 -0.00103 0.00006 -0.00097 2.84677 R3 2.04504 0.00018 0.00003 0.00051 0.00054 2.04558 R4 2.04504 0.00018 0.00003 0.00051 0.00054 2.04558 R5 2.84774 -0.00016 -0.00103 0.00006 -0.00097 2.84677 R6 2.04504 0.00018 0.00003 0.00051 0.00054 2.04558 R7 2.04504 0.00018 0.00003 0.00051 0.00054 2.04558 R8 2.04504 0.00018 0.00003 0.00051 0.00054 2.04558 R9 2.04504 0.00018 0.00003 0.00051 0.00054 2.04558 A1 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A2 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A3 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A4 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A5 1.99621 -0.00014 -0.00231 -0.00001 -0.00231 1.99390 A6 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A7 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A8 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A9 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A10 1.99621 -0.00014 -0.00231 -0.00001 -0.00231 1.99390 A11 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A12 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A13 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A14 2.05929 0.00006 0.00095 0.00000 0.00095 2.06024 A15 1.99621 -0.00014 -0.00231 -0.00001 -0.00231 1.99390 D1 -2.51786 0.00009 0.00148 0.00000 0.00148 -2.51638 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 2.51786 -0.00009 -0.00148 -0.00000 -0.00148 2.51638 D5 2.51786 -0.00009 -0.00148 -0.00000 -0.00148 2.51638 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.51786 0.00009 0.00148 0.00000 0.00148 -2.51638 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 2.51786 -0.00009 -0.00148 -0.00000 -0.00148 2.51638 D11 -2.51786 0.00009 0.00148 0.00000 0.00148 -2.51638 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.001720 0.000006 NO RMS Displacement 0.000796 0.000004 NO Predicted change in Energy=-1.699127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001098 -0.000000 0.001902 2 6 0 0.001098 -0.000000 1.508348 3 6 0 1.305718 0.000000 0.755125 4 1 0 1.893358 0.909081 0.755125 5 1 0 1.893358 -0.909081 0.755125 6 1 0 -0.292722 0.909081 2.017259 7 1 0 -0.292722 -0.909081 2.017259 8 1 0 -0.292722 -0.909081 -0.507010 9 1 0 -0.292722 0.909081 -0.507010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506446 0.000000 3 C 1.506446 1.506446 0.000000 4 H 2.230341 2.230341 1.082474 0.000000 5 H 2.230341 2.230341 1.082474 1.818162 0.000000 6 H 2.230341 1.082474 2.230341 2.524268 3.110891 7 H 2.230341 1.082474 2.230341 3.110891 2.524268 8 H 1.082474 2.230341 2.230341 3.110891 2.524268 9 H 1.082474 2.230341 2.230341 2.524268 3.110891 6 7 8 9 6 H 0.000000 7 H 1.818162 0.000000 8 H 3.110891 2.524268 0.000000 9 H 2.524268 3.110891 1.818162 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.869747 0.000000 2 6 0 -0.753223 -0.434873 0.000000 3 6 0 0.753223 -0.434873 -0.000000 4 1 0 1.262134 -0.728693 0.909081 5 1 0 1.262134 -0.728693 -0.909081 6 1 0 -1.262134 -0.728693 0.909081 7 1 0 -1.262134 -0.728693 -0.909081 8 1 0 0.000000 1.457387 -0.909081 9 1 0 0.000000 1.457387 0.909081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1865436 20.1865436 12.6104730 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7711804004 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933365648 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0051 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 0.000010784 0.000000000 0.000018679 2 6 0.000010784 -0.000000000 -0.000018679 3 6 -0.000021569 0.000000000 -0.000000000 4 1 0.000014405 0.000021593 -0.000000000 5 1 0.000014405 -0.000021593 -0.000000000 6 1 -0.000007202 0.000021593 0.000012475 7 1 -0.000007202 -0.000021593 0.000012475 8 1 -0.000007202 -0.000021593 -0.000012475 9 1 -0.000007202 0.000021593 -0.000012475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021593 RMS 0.000014192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025954 RMS 0.000010665 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.74D-06 DEPred=-1.70D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-03 DXNew= 1.8929D-01 2.0061D-02 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 1.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01926 0.03020 0.03020 0.03020 0.03406 Eigenvalues --- 0.03406 0.06405 0.10471 0.10471 0.16000 Eigenvalues --- 0.16000 0.16000 0.27668 0.27668 0.29351 Eigenvalues --- 0.35078 0.35078 0.35078 0.35078 0.35078 Eigenvalues --- 0.35797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05850600D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14387 -0.22266 0.07879 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84677 0.00000 0.00000 0.00001 0.00001 2.84678 R2 2.84677 0.00000 0.00000 0.00001 0.00001 2.84678 R3 2.04558 0.00003 0.00007 -0.00000 0.00007 2.04565 R4 2.04558 0.00003 0.00007 -0.00000 0.00007 2.04565 R5 2.84677 0.00000 0.00000 0.00001 0.00001 2.84678 R6 2.04558 0.00003 0.00007 -0.00000 0.00007 2.04565 R7 2.04558 0.00003 0.00007 -0.00000 0.00007 2.04565 R8 2.04558 0.00003 0.00007 -0.00000 0.00007 2.04565 R9 2.04558 0.00003 0.00007 -0.00000 0.00007 2.04565 A1 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A2 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A3 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A4 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A5 1.99390 -0.00000 -0.00001 -0.00000 -0.00001 1.99388 A6 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A7 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A8 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A9 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A10 1.99390 -0.00000 -0.00001 -0.00000 -0.00001 1.99388 A11 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A12 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A13 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A14 2.06024 0.00000 0.00000 0.00000 0.00001 2.06025 A15 1.99390 -0.00000 -0.00001 -0.00000 -0.00001 1.99388 D1 -2.51638 0.00000 0.00001 0.00000 0.00001 -2.51637 D2 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 2.51638 -0.00000 -0.00001 -0.00000 -0.00001 2.51637 D5 2.51638 -0.00000 -0.00001 -0.00000 -0.00001 2.51637 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -2.51638 0.00000 0.00001 0.00000 0.00001 -2.51637 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 2.51638 -0.00000 -0.00001 -0.00000 -0.00001 2.51637 D11 -2.51638 0.00000 0.00001 0.00000 0.00001 -2.51637 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.759342D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001096 -0.000000 0.001899 2 6 0 0.001096 -0.000000 1.508350 3 6 0 1.305722 0.000000 0.755125 4 1 0 1.893388 0.909110 0.755125 5 1 0 1.893388 -0.909110 0.755125 6 1 0 -0.292737 0.909110 2.017285 7 1 0 -0.292737 -0.909110 2.017285 8 1 0 -0.292737 -0.909110 -0.507036 9 1 0 -0.292737 0.909110 -0.507036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506452 0.000000 3 C 1.506452 1.506452 0.000000 4 H 2.230381 2.230381 1.082512 0.000000 5 H 2.230381 2.230381 1.082512 1.818220 0.000000 6 H 2.230381 1.082512 2.230381 2.524320 3.110967 7 H 2.230381 1.082512 2.230381 3.110967 2.524320 8 H 1.082512 2.230381 2.230381 3.110967 2.524320 9 H 1.082512 2.230381 2.230381 2.524320 3.110967 6 7 8 9 6 H 0.000000 7 H 1.818220 0.000000 8 H 3.110967 2.524320 0.000000 9 H 2.524320 3.110967 1.818220 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.869750 0.000000 2 6 0 -0.753226 -0.434875 0.000000 3 6 0 0.753226 -0.434875 0.000000 4 1 0 1.262160 -0.728708 0.909110 5 1 0 1.262160 -0.728708 -0.909110 6 1 0 -1.262160 -0.728708 0.909110 7 1 0 -1.262160 -0.728708 -0.909110 8 1 0 0.000000 1.457417 -0.909110 9 1 0 0.000000 1.457417 0.909110 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1859911 20.1859911 12.6102412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700247387 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933365654 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0051 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 -0.000000001 0.000000000 -0.000000001 2 6 -0.000000001 -0.000000000 0.000000001 3 6 0.000000001 -0.000000000 0.000000000 4 1 0.000000039 -0.000000026 -0.000000000 5 1 0.000000039 0.000000026 -0.000000000 6 1 -0.000000020 -0.000000026 0.000000034 7 1 -0.000000020 0.000000026 0.000000034 8 1 -0.000000020 0.000000026 -0.000000034 9 1 -0.000000020 -0.000000026 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000039 RMS 0.000000022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000022 Search for a local minimum. Step number 5 out of a maximum of 50 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= -5.78D-09 DEPred=-5.76D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.83D-04 DXMaxT set to 1.13D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01926 0.03020 0.03020 0.03020 0.03406 Eigenvalues --- 0.03406 0.06386 0.10471 0.10471 0.16000 Eigenvalues --- 0.16000 0.16000 0.27668 0.27668 0.29315 Eigenvalues --- 0.35078 0.35078 0.35078 0.35078 0.35078 Eigenvalues --- 0.35731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.19029194D-13. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92574796D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R2 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R3 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R4 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R5 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R6 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R7 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R8 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R9 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A3 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A4 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A5 1.99388 -0.00000 -0.00000 -0.00000 -0.00000 1.99388 A6 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A7 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A8 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A9 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A10 1.99388 -0.00000 -0.00000 -0.00000 -0.00000 1.99388 A11 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A12 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A13 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A14 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A15 1.99388 -0.00000 -0.00000 -0.00000 -0.00000 1.99388 D1 -2.51637 0.00000 0.00000 0.00000 0.00000 -2.51637 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.51637 -0.00000 -0.00000 -0.00000 -0.00000 2.51637 D5 2.51637 -0.00000 -0.00000 -0.00000 -0.00000 2.51637 D6 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D7 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D8 -2.51637 0.00000 0.00000 0.00000 0.00000 -2.51637 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.51637 -0.00000 -0.00000 -0.00000 -0.00000 2.51637 D11 -2.51637 0.00000 0.00000 0.00000 0.00000 -2.51637 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-8.307933D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5065 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0825 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0825 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5065 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0825 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0825 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0825 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.0435 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.0435 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.0435 -DE/DX = 0.0 ! ! A4 A(3,1,9) 118.0435 -DE/DX = 0.0 ! ! A5 A(8,1,9) 114.2411 -DE/DX = 0.0 ! ! A6 A(1,2,6) 118.0435 -DE/DX = 0.0 ! ! A7 A(1,2,7) 118.0435 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.0435 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0435 -DE/DX = 0.0 ! ! A10 A(6,2,7) 114.2411 -DE/DX = 0.0 ! ! A11 A(1,3,4) 118.0435 -DE/DX = 0.0 ! ! A12 A(1,3,5) 118.0435 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.0435 -DE/DX = 0.0 ! ! A14 A(2,3,5) 118.0435 -DE/DX = 0.0 ! ! A15 A(4,3,5) 114.2411 -DE/DX = 0.0 ! ! D1 D(8,1,2,6) -144.1773 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 144.1773 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 144.1773 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) -144.1773 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 144.1773 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -144.1773 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001096 -0.000000 0.001899 2 6 0 0.001096 -0.000000 1.508350 3 6 0 1.305722 0.000000 0.755125 4 1 0 1.893388 0.909110 0.755125 5 1 0 1.893388 -0.909110 0.755125 6 1 0 -0.292737 0.909110 2.017285 7 1 0 -0.292737 -0.909110 2.017285 8 1 0 -0.292737 -0.909110 -0.507036 9 1 0 -0.292737 0.909110 -0.507036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506452 0.000000 3 C 1.506452 1.506452 0.000000 4 H 2.230381 2.230381 1.082512 0.000000 5 H 2.230381 2.230381 1.082512 1.818220 0.000000 6 H 2.230381 1.082512 2.230381 2.524320 3.110967 7 H 2.230381 1.082512 2.230381 3.110967 2.524320 8 H 1.082512 2.230381 2.230381 3.110967 2.524320 9 H 1.082512 2.230381 2.230381 2.524320 3.110967 6 7 8 9 6 H 0.000000 7 H 1.818220 0.000000 8 H 3.110967 2.524320 0.000000 9 H 2.524320 3.110967 1.818220 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.869750 -0.000000 2 6 0 -0.753226 -0.434875 0.000000 3 6 0 0.753226 -0.434875 -0.000000 4 1 0 1.262160 -0.728708 0.909110 5 1 0 1.262160 -0.728708 -0.909110 6 1 0 -1.262160 -0.728708 0.909110 7 1 0 -1.262160 -0.728708 -0.909110 8 1 0 0.000000 1.457417 -0.909110 9 1 0 0.000000 1.457417 0.909110 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1859911 20.1859911 12.6102412 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14485 0.14485 0.15802 0.18921 0.19082 Alpha virt. eigenvalues -- 0.24199 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64830 0.64830 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80032 0.91038 0.91038 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00381 1.13004 Alpha virt. eigenvalues -- 1.13004 1.13306 1.13306 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79303 1.79323 1.79323 1.79800 1.79800 Alpha virt. eigenvalues -- 2.00112 2.00112 2.20166 2.20302 2.22764 Alpha virt. eigenvalues -- 2.22764 2.24378 2.42774 2.42774 2.49924 Alpha virt. eigenvalues -- 2.49924 2.50547 2.54479 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88505 2.88505 2.89679 2.89679 Alpha virt. eigenvalues -- 2.98737 3.09536 3.18236 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25386 3.42268 3.45285 3.45285 3.47285 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62825 Alpha virt. eigenvalues -- 3.80639 3.99505 4.10671 4.28945 4.28945 Alpha virt. eigenvalues -- 4.89526 4.89526 23.84495 23.84495 24.23036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932831 0.248925 0.248925 -0.022876 -0.022876 -0.022876 2 C 0.248925 4.932831 0.248925 -0.022876 -0.022876 0.412698 3 C 0.248925 0.248925 4.932831 0.412698 0.412698 -0.022876 4 H -0.022876 -0.022876 0.412698 0.597491 -0.037602 -0.007921 5 H -0.022876 -0.022876 0.412698 -0.037602 0.597491 0.003361 6 H -0.022876 0.412698 -0.022876 -0.007921 0.003361 0.597491 7 H -0.022876 0.412698 -0.022876 0.003361 -0.007921 -0.037602 8 H 0.412698 -0.022876 -0.022876 0.003361 -0.007921 0.003361 9 H 0.412698 -0.022876 -0.022876 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.022876 0.412698 0.412698 2 C 0.412698 -0.022876 -0.022876 3 C -0.022876 -0.022876 -0.022876 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037602 0.003361 -0.007921 7 H 0.597491 -0.007921 0.003361 8 H -0.007921 0.597491 -0.037602 9 H 0.003361 -0.037602 0.597491 Mulliken charges: 1 1 C -0.164571 2 C -0.164571 3 C -0.164571 4 H 0.082286 5 H 0.082286 6 H 0.082286 7 H 0.082286 8 H 0.082286 9 H 0.082286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 156.8548 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9686 ZZ= -18.6032 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1776 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1471 YYYY= -91.1471 ZZZZ= -41.1498 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9165 YYZZ= -19.9165 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.577002473871D+01 E-N=-4.242330528627D+02 KE= 1.173388202347D+02 Symmetry A1 KE= 7.417278063984D+01 Symmetry A2 KE= 2.137806934121D+00 Symmetry B1 KE= 3.708995664742D+01 Symmetry B2 KE= 3.938276013278D+00 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.50645168 B2=1.50645168 B3=1.08251249 B4=1.08251249 B5=1.08251249 B6=1.08251249 B7=1.08251249 B8=1.08251249 A1=60. A2=118.04349738 A3=118.04349738 A4=118.04349738 A5=118.04349738 A6=118.04349738 A7=118.04349738 D1=107.91134505 D2=-107.91134505 D3=107.91134505 D4=-107.91134505 D5=107.91134505 D6=-107.91134505 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C3H6\ESSELMAN\22-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FR EQ(Anharmonic,vibrot) int=ultrafine\\C3H6\\0,1\C,0.001096216,0.,0.0018 987018\C,0.001096216,0.,1.5083503792\C,1.3057216382,0.,0.7551245405\H, 1.893388351,0.9091100732,0.7551245405\H,1.893388351,-0.9091100732,0.75 51245405\H,-0.2927371404,0.9091100732,2.0172846814\H,-0.2927371404,-0. 9091100732,2.0172846814\H,-0.2927371404,-0.9091100732,-0.5070356005\H, -0.2927371404,0.9091100732,-0.5070356005\\Version=ES64L-G16RevC.01\Sta te=1-A1'\HF=-117.9333657\RMSD=9.690e-09\RMSF=2.216e-08\Dipole=0.,0.,0. \Quadrupole=-0.586215,1.17243,-0.586215,0.,0.,0.\PG=D03H [3C2(C1),3SGV (H2)]\\@ The archive entry for this job was punched. The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 55.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 22 13:06:55 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" ---- C3H6 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.001096216,0.,0.0018987018 C,0,0.001096216,0.,1.5083503792 C,0,1.3057216382,0.,0.7551245405 H,0,1.893388351,0.9091100732,0.7551245405 H,0,1.893388351,-0.9091100732,0.7551245405 H,0,-0.2927371404,0.9091100732,2.0172846814 H,0,-0.2927371404,-0.9091100732,2.0172846814 H,0,-0.2927371404,-0.9091100732,-0.5070356005 H,0,-0.2927371404,0.9091100732,-0.5070356005 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5065 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5065 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0825 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0825 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.0435 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.0435 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 118.0435 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 118.0435 calculate D2E/DX2 analytically ! ! A5 A(8,1,9) 114.2411 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 118.0435 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 118.0435 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 118.0435 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.0435 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 114.2411 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 118.0435 calculate D2E/DX2 analytically ! ! A12 A(1,3,5) 118.0435 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.0435 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 118.0435 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 114.2411 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,6) -144.1773 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 144.1773 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 144.1773 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,5) -144.1773 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 144.1773 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -144.1773 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.001096 -0.000000 0.001899 2 6 0 0.001096 -0.000000 1.508350 3 6 0 1.305722 0.000000 0.755125 4 1 0 1.893388 0.909110 0.755125 5 1 0 1.893388 -0.909110 0.755125 6 1 0 -0.292737 0.909110 2.017285 7 1 0 -0.292737 -0.909110 2.017285 8 1 0 -0.292737 -0.909110 -0.507036 9 1 0 -0.292737 0.909110 -0.507036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506452 0.000000 3 C 1.506452 1.506452 0.000000 4 H 2.230381 2.230381 1.082512 0.000000 5 H 2.230381 2.230381 1.082512 1.818220 0.000000 6 H 2.230381 1.082512 2.230381 2.524320 3.110967 7 H 2.230381 1.082512 2.230381 3.110967 2.524320 8 H 1.082512 2.230381 2.230381 3.110967 2.524320 9 H 1.082512 2.230381 2.230381 2.524320 3.110967 6 7 8 9 6 H 0.000000 7 H 1.818220 0.000000 8 H 3.110967 2.524320 0.000000 9 H 2.524320 3.110967 1.818220 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.869750 -0.000000 2 6 0 -0.753226 -0.434875 0.000000 3 6 0 0.753226 -0.434875 0.000000 4 1 0 1.262160 -0.728708 0.909110 5 1 0 1.262160 -0.728708 -0.909110 6 1 0 -1.262160 -0.728708 0.909110 7 1 0 -1.262160 -0.728708 -0.909110 8 1 0 0.000000 1.457417 -0.909110 9 1 0 0.000000 1.457417 0.909110 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1859911 20.1859911 12.6102412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700247387 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933365654 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48360117D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=38977994. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.40D-14 1.11D-08 XBig12= 2.37D+01 2.39D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.40D-14 1.11D-08 XBig12= 3.91D+00 7.00D-01. 9 vectors produced by pass 2 Test12= 1.40D-14 1.11D-08 XBig12= 4.52D-01 1.69D-01. 9 vectors produced by pass 3 Test12= 1.40D-14 1.11D-08 XBig12= 7.23D-03 1.90D-02. 9 vectors produced by pass 4 Test12= 1.40D-14 1.11D-08 XBig12= 9.00D-05 2.26D-03. 9 vectors produced by pass 5 Test12= 1.40D-14 1.11D-08 XBig12= 2.80D-07 1.36D-04. 5 vectors produced by pass 6 Test12= 1.40D-14 1.11D-08 XBig12= 9.06D-10 5.02D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 1.11D-08 XBig12= 6.22D-12 6.03D-07. 2 vectors produced by pass 8 Test12= 1.40D-14 1.11D-08 XBig12= 1.80D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 34.90 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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14485 0.14485 0.15802 0.18921 0.19082 Alpha virt. eigenvalues -- 0.24199 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64830 0.64830 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80032 0.91038 0.91038 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00381 1.13004 Alpha virt. eigenvalues -- 1.13004 1.13306 1.13306 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79303 1.79323 1.79323 1.79800 1.79800 Alpha virt. eigenvalues -- 2.00112 2.00112 2.20166 2.20302 2.22764 Alpha virt. eigenvalues -- 2.22764 2.24378 2.42774 2.42774 2.49924 Alpha virt. eigenvalues -- 2.49924 2.50547 2.54479 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88505 2.88505 2.89679 2.89679 Alpha virt. eigenvalues -- 2.98737 3.09536 3.18236 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25386 3.42268 3.45285 3.45285 3.47285 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62825 Alpha virt. eigenvalues -- 3.80639 3.99505 4.10671 4.28945 4.28945 Alpha virt. eigenvalues -- 4.89526 4.89526 23.84495 23.84495 24.23036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932831 0.248925 0.248925 -0.022876 -0.022876 -0.022876 2 C 0.248925 4.932831 0.248925 -0.022876 -0.022876 0.412698 3 C 0.248925 0.248925 4.932831 0.412698 0.412698 -0.022876 4 H -0.022876 -0.022876 0.412698 0.597491 -0.037602 -0.007921 5 H -0.022876 -0.022876 0.412698 -0.037602 0.597491 0.003361 6 H -0.022876 0.412698 -0.022876 -0.007921 0.003361 0.597491 7 H -0.022876 0.412698 -0.022876 0.003361 -0.007921 -0.037602 8 H 0.412698 -0.022876 -0.022876 0.003361 -0.007921 0.003361 9 H 0.412698 -0.022876 -0.022876 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.022876 0.412698 0.412698 2 C 0.412698 -0.022876 -0.022876 3 C -0.022876 -0.022876 -0.022876 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037602 0.003361 -0.007921 7 H 0.597491 -0.007921 0.003361 8 H -0.007921 0.597491 -0.037602 9 H 0.003361 -0.037602 0.597491 Mulliken charges: 1 1 C -0.164571 2 C -0.164571 3 C -0.164571 4 H 0.082286 5 H 0.082286 6 H 0.082286 7 H 0.082286 8 H 0.082286 9 H 0.082286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 APT charges: 1 1 C 0.016166 2 C 0.016162 3 C 0.016162 4 H -0.008081 5 H -0.008081 6 H -0.008081 7 H -0.008081 8 H -0.008080 9 H -0.008080 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000005 2 C 0.000001 3 C 0.000001 Electronic spatial extent (au): = 156.8548 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9686 ZZ= -18.6032 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1776 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1471 YYYY= -91.1471 ZZZZ= -41.1498 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9165 YYZZ= -19.9165 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.577002473871D+01 E-N=-4.242330510041D+02 KE= 1.173388197936D+02 Symmetry A1 KE= 7.417278052906D+01 Symmetry A2 KE= 2.137806846231D+00 Symmetry B1 KE= 3.708995655371D+01 Symmetry B2 KE= 3.938275864575D+00 Exact polarizability: 36.349 -0.000 36.349 0.000 -0.000 31.994 Approx polarizability: 48.898 0.000 48.898 0.000 -0.000 43.970 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 --- -1.6422 -1.6283 -0.0048 -0.0020 0.0049 1.9535 Low frequencies --- 744.4016 744.4016 862.9451 Diagonal vibrational polarizability: 1.0160950 1.0160609 0.1030023 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 E" E" A2" Frequencies -- 744.4015 744.4016 862.9451 Red. masses -- 1.0217 1.0217 1.0446 Frc consts -- 0.3336 0.3336 0.4583 IR Inten -- 0.0000 0.0000 0.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.03 2 6 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 3 6 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 -0.03 4 1 -0.33 -0.25 0.09 0.13 -0.33 -0.16 -0.31 0.18 0.20 5 1 0.33 0.25 0.09 -0.13 0.33 -0.16 0.31 -0.18 0.20 6 1 0.33 -0.25 0.09 0.13 0.33 0.16 0.31 0.18 0.20 7 1 -0.33 0.25 0.09 -0.13 -0.33 0.16 -0.31 -0.18 0.20 8 1 0.00 -0.32 -0.18 0.44 0.00 0.00 -0.00 0.36 0.20 9 1 -0.00 0.32 -0.18 -0.44 -0.00 0.00 -0.00 -0.36 0.20 4 5 6 E' E' E' Frequencies -- 872.0604 872.0605 1052.1445 Red. masses -- 3.9233 3.9233 1.2464 Frc consts -- 1.7579 1.7579 0.8130 IR Inten -- 19.4990 19.4977 10.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.00 -0.00 0.00 0.31 0.00 -0.12 -0.00 -0.00 2 6 -0.16 -0.26 -0.00 0.26 -0.13 0.00 -0.01 0.06 0.00 3 6 -0.16 0.26 -0.00 -0.26 -0.13 -0.00 -0.01 -0.06 0.00 4 1 -0.09 0.29 -0.03 -0.29 -0.25 -0.02 0.14 0.25 0.02 5 1 -0.09 0.29 0.03 -0.29 -0.25 0.02 0.14 0.25 -0.02 6 1 -0.09 -0.29 0.03 0.29 -0.25 -0.02 0.14 -0.25 -0.02 7 1 -0.09 -0.29 -0.03 0.29 -0.25 0.02 0.14 -0.25 0.02 8 1 0.42 0.00 0.00 0.00 0.26 -0.03 0.57 -0.00 -0.00 9 1 0.42 -0.00 0.00 0.00 0.26 0.03 0.57 0.00 -0.00 7 8 9 E' A2' A1" Frequencies -- 1052.1447 1090.1480 1150.9831 Red. masses -- 1.2464 1.4266 1.0078 Frc consts -- 0.8130 0.9989 0.7866 IR Inten -- 10.0568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.11 0.00 0.00 0.00 -0.00 -0.00 2 6 0.06 -0.08 0.00 0.06 -0.10 -0.00 0.00 0.00 0.00 3 6 -0.06 -0.08 -0.00 0.06 0.10 -0.00 -0.00 0.00 -0.00 4 1 0.25 0.43 -0.01 -0.20 -0.35 -0.00 0.20 0.35 0.00 5 1 0.25 0.43 0.01 -0.20 -0.35 0.00 -0.20 -0.35 0.00 6 1 -0.25 0.43 -0.01 -0.20 0.35 0.00 0.20 -0.35 -0.00 7 1 -0.25 0.43 0.01 -0.20 0.35 -0.00 -0.20 0.35 -0.00 8 1 0.00 -0.01 -0.02 0.40 -0.00 0.00 0.41 -0.00 -0.00 9 1 0.00 -0.01 0.02 0.40 0.00 0.00 -0.41 -0.00 0.00 10 11 12 A1' E" E" Frequencies -- 1205.6044 1213.5763 1213.5763 Red. masses -- 2.7977 1.4487 1.4487 Frc consts -- 2.3958 1.2571 1.2571 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.00 -0.00 -0.00 0.16 -0.00 0.00 -0.00 2 6 -0.20 -0.12 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.14 3 6 0.20 -0.12 0.00 -0.00 -0.00 -0.08 0.00 -0.00 -0.14 4 1 0.32 -0.18 -0.06 -0.01 0.39 0.04 -0.40 0.01 0.08 5 1 0.32 -0.18 0.06 0.01 -0.39 0.04 0.40 -0.01 0.08 6 1 -0.32 -0.18 -0.06 0.01 0.39 0.04 -0.40 -0.01 -0.08 7 1 -0.32 -0.18 0.06 -0.01 -0.39 0.04 0.40 0.01 -0.08 8 1 -0.00 0.37 0.06 0.00 -0.40 -0.09 0.39 0.00 0.00 9 1 0.00 0.37 -0.06 -0.00 0.40 -0.09 -0.39 -0.00 0.00 13 14 15 E' E' A1' Frequencies -- 1475.9306 1475.9307 1519.8777 Red. masses -- 1.0871 1.0871 1.3017 Frc consts -- 1.3952 1.3952 1.7716 IR Inten -- 0.8410 0.8411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 2 6 -0.05 -0.02 -0.00 -0.02 -0.03 -0.00 -0.08 -0.05 0.00 3 6 -0.05 0.02 -0.00 0.02 -0.03 0.00 0.08 -0.05 -0.00 4 1 0.36 -0.20 -0.29 -0.20 0.13 0.17 -0.27 0.16 0.25 5 1 0.36 -0.20 0.29 -0.20 0.13 -0.17 -0.27 0.16 -0.25 6 1 0.36 0.20 0.29 0.20 0.13 0.17 0.27 0.16 0.25 7 1 0.36 0.20 -0.29 0.20 0.13 -0.17 0.27 0.16 -0.25 8 1 0.02 0.00 0.00 0.00 0.47 0.33 0.00 -0.31 -0.25 9 1 0.02 0.00 -0.00 -0.00 0.47 -0.33 -0.00 -0.31 0.25 16 17 18 E' E' A1' Frequencies -- 3123.4772 3123.4775 3129.8394 Red. masses -- 1.0502 1.0502 1.0614 Frc consts -- 6.0365 6.0365 6.1261 IR Inten -- 25.8234 25.8233 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.04 -0.00 2 6 -0.04 -0.02 -0.00 0.02 0.01 0.00 0.03 0.02 -0.00 3 6 -0.04 0.02 -0.00 -0.02 0.01 -0.00 -0.03 0.02 0.00 4 1 0.23 -0.13 0.43 0.13 -0.08 0.25 0.18 -0.10 0.35 5 1 0.23 -0.13 -0.43 0.13 -0.08 -0.25 0.18 -0.10 -0.35 6 1 0.23 0.13 -0.43 -0.13 -0.08 0.25 -0.18 -0.10 0.35 7 1 0.23 0.13 0.43 -0.13 -0.08 -0.25 -0.18 -0.10 -0.35 8 1 0.00 -0.00 0.00 0.00 -0.30 0.49 -0.00 0.21 -0.35 9 1 0.00 -0.00 -0.00 -0.00 -0.30 -0.49 0.00 0.21 0.35 19 20 21 E" E" A2" Frequencies -- 3196.6069 3196.6071 3218.4814 Red. masses -- 1.1197 1.1197 1.1155 Frc consts -- 6.7413 6.7413 6.8082 IR Inten -- 0.0000 0.0000 31.3172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.00 -0.06 2 6 0.00 0.00 0.07 -0.00 -0.00 0.04 -0.00 -0.00 -0.06 3 6 -0.00 0.00 -0.07 -0.00 0.00 0.04 -0.00 0.00 -0.06 4 1 0.23 -0.14 0.42 -0.14 0.07 -0.24 0.19 -0.11 0.34 5 1 -0.23 0.14 0.42 0.14 -0.07 -0.24 -0.19 0.11 0.34 6 1 0.23 0.14 -0.42 0.14 0.07 -0.24 -0.19 -0.11 0.34 7 1 -0.23 -0.14 -0.42 -0.14 -0.07 -0.24 0.19 0.11 0.34 8 1 0.00 0.00 -0.00 0.00 -0.31 0.48 0.00 -0.22 0.34 9 1 -0.00 -0.00 -0.00 -0.00 0.31 0.48 0.00 0.22 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.405628 89.405628 143.117104 X 1.000000 0.000000 0.000000 Y -0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.96877 0.96877 0.60520 Rotational constants (GHZ): 20.18599 20.18599 12.61024 Zero-point vibrational energy 212542.2 (Joules/Mol) 50.79880 (Kcal/Mol) Vibrational temperatures: 1071.03 1071.03 1241.59 1254.70 1254.70 (Kelvin) 1513.80 1513.80 1568.48 1656.01 1734.60 1746.07 1746.07 2123.53 2123.54 2186.77 4493.99 4493.99 4503.14 4599.20 4599.20 4630.68 Zero-point correction= 0.080953 (Hartree/Particle) Thermal correction to Energy= 0.084330 Thermal correction to Enthalpy= 0.085274 Thermal correction to Gibbs Free Energy= 0.058358 Sum of electronic and zero-point Energies= -117.852413 Sum of electronic and thermal Energies= -117.849036 Sum of electronic and thermal Enthalpies= -117.848092 Sum of electronic and thermal Free Energies= -117.875008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.918 11.088 56.650 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.135 Rotational 0.889 2.981 18.103 Vibrational 51.140 5.126 1.412 Q Log10(Q) Ln(Q) Total Bot 0.143681D-26 -26.842601 -61.807372 Total V=0 0.247274D+11 10.393178 23.931176 Vib (Bot) 0.664414D-37 -37.177561 -85.604499 Vib (V=0) 0.114345D+01 0.058217 0.134050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030056 16.187301 Rotational 0.201792D+04 3.304905 7.609825 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: D3H NOTE: Degenerate modes will be reoriented, following the conventions from: L. Henry, G. Amat, J. Mol. Spectrosc. 1961, 5, 319 Symmetric top - Cn axis: Z 1 2 3 4 5 1 0.108727D-06 0.168719D-08 -0.134302D-05 0.142917D+00 0.249369D-06 2 -0.237089D-08 -0.226809D-07 0.107691D-09 -0.272539D-06 0.156985D+00 3 0.286785D-01 -0.378586D-06 -0.326643D-01 -0.289482D-06 0.831903D-09 4 -0.385471D-07 0.483066D-07 0.735906D-06 -0.820093D-01 0.129861D+00 5 -0.100001D-06 0.124017D-09 0.123564D-05 -0.129861D+00 -0.679421D-01 6 -0.143396D-01 -0.248361D-01 -0.326643D-01 -0.302950D-06 0.269218D-08 7 -0.350331D-07 -0.510178D-07 0.736105D-06 -0.820088D-01 -0.129861D+00 8 0.101348D-06 0.363711D-08 -0.123575D-05 0.129861D+00 -0.679416D-01 9 -0.143389D-01 0.248365D-01 -0.326643D-01 -0.304393D-06 -0.352780D-08 10 -0.327748D+00 0.127836D+00 -0.301501D+00 -0.437278D-01 -0.148263D+00 11 -0.250626D+00 -0.327746D+00 0.174071D+00 0.148265D+00 -0.127473D+00 12 0.892403D-01 -0.154574D+00 0.194464D+00 -0.150747D-01 -0.870450D-02 13 0.327748D+00 -0.127836D+00 0.301502D+00 -0.437227D-01 -0.148263D+00 14 0.250626D+00 0.327747D+00 -0.174073D+00 0.148261D+00 -0.127473D+00 15 0.892403D-01 -0.154574D+00 0.194464D+00 0.150782D-01 0.870452D-02 16 0.327751D+00 0.127827D+00 0.301502D+00 -0.437232D-01 0.148262D+00 17 -0.250617D+00 0.327753D+00 0.174073D+00 -0.148261D+00 -0.127474D+00 18 0.892444D-01 0.154571D+00 0.194464D+00 0.150782D-01 -0.870446D-02 19 -0.327752D+00 -0.127827D+00 -0.301501D+00 -0.437283D-01 0.148262D+00 20 0.250617D+00 -0.327753D+00 -0.174071D+00 -0.148264D+00 -0.127474D+00 21 0.892444D-01 0.154571D+00 0.194464D+00 -0.150747D-01 0.870445D-02 22 0.578764D-05 0.439848D+00 -0.178184D-05 0.213073D+00 0.339616D-06 23 -0.317058D+00 0.418043D-05 0.348144D+00 0.310157D-05 0.129325D+00 24 -0.178485D+00 0.233643D-05 0.194464D+00 0.189062D-05 -0.174089D-01 25 -0.583455D-05 -0.439848D+00 -0.178162D-05 0.213073D+00 0.382962D-06 26 0.317058D+00 -0.419520D-05 -0.348144D+00 -0.354826D-05 0.129325D+00 27 -0.178485D+00 0.237884D-05 0.194464D+00 0.183036D-05 0.174089D-01 6 7 8 9 10 1 -0.105700D+00 0.815558D-07 -0.943528D-01 -0.180871D-08 0.915022D-08 2 -0.142336D-07 -0.209141D-01 0.145775D-07 0.211775D-06 0.139286D+00 3 -0.400469D-08 0.256030D-09 0.513287D-07 0.688599D-11 0.474981D-10 4 -0.107395D-01 -0.548256D-01 0.471762D-01 -0.155653D-06 -0.120625D+00 5 0.548257D-01 0.740463D-01 -0.817117D-01 -0.135977D-06 -0.696430D-01 6 0.283117D-07 -0.257544D-07 -0.351073D-07 -0.805583D-07 -0.687561D-06 7 -0.107394D-01 0.548256D-01 0.471763D-01 0.157462D-06 0.120625D+00 8 -0.548256D-01 0.740464D-01 0.817117D-01 -0.132844D-06 -0.696430D-01 9 0.278681D-07 0.254983D-07 -0.351070D-07 0.805734D-07 0.687668D-06 10 0.122970D+00 -0.224149D+00 -0.167610D+00 -0.203330D+00 0.190769D+00 11 0.224148D+00 -0.381795D+00 -0.290309D+00 -0.352178D+00 -0.110138D+00 12 0.137716D-01 0.795115D-02 -0.506221D-08 -0.710660D-07 -0.367518D-01 13 0.122970D+00 -0.224149D+00 -0.167610D+00 0.203330D+00 0.190764D+00 14 0.224149D+00 -0.381795D+00 -0.290309D+00 0.352178D+00 -0.110139D+00 15 -0.137717D-01 -0.795123D-02 0.964370D-07 -0.432916D-07 0.367510D-01 16 0.122971D+00 0.224149D+00 -0.167610D+00 -0.203330D+00 -0.190764D+00 17 -0.224150D+00 -0.381794D+00 0.290309D+00 0.352178D+00 -0.110139D+00 18 -0.137717D-01 0.795125D-02 0.945593D-07 0.432043D-07 -0.367510D-01 19 0.122971D+00 0.224149D+00 -0.167610D+00 0.203330D+00 -0.190769D+00 20 -0.224149D+00 -0.381795D+00 0.290309D+00 -0.352178D+00 -0.110138D+00 21 0.137716D-01 -0.795117D-02 -0.318438D-08 0.709785D-07 0.367518D-01 22 0.511206D+00 -0.557226D-06 0.335221D+00 -0.406661D+00 -0.126382D-05 23 -0.178261D-06 0.644210D-02 -0.178710D-07 0.265563D-06 0.220278D+00 24 -0.143841D-06 0.159022D-01 0.219973D-07 0.400798D-07 0.367514D-01 25 0.511206D+00 -0.260267D-06 0.335221D+00 0.406661D+00 0.119880D-05 26 0.194162D-06 0.644210D-02 0.534165D-07 0.265764D-06 0.220278D+00 27 -0.169573D-06 -0.159022D-01 0.201206D-07 -0.401671D-07 -0.367514D-01 11 12 13 14 15 1 -0.895074D-08 -0.475325D-09 -0.132210D-01 -0.128643D-07 -0.119537D-08 2 -0.322255D-09 0.779786D-06 -0.631842D-07 0.651598D-01 -0.827404D-01 3 0.135856D+00 -0.715356D-05 0.801215D-08 -0.338137D-09 -0.280197D-10 4 -0.605546D-08 -0.697072D-06 -0.521751D-01 0.224900D-01 0.716553D-01 5 0.745339D-07 -0.381278D-06 -0.224901D-01 0.262057D-01 0.413703D-01 6 -0.679220D-01 0.117659D+00 -0.285026D-08 0.571449D-08 -0.217240D-07 7 -0.524321D-08 0.697387D-06 -0.521751D-01 -0.224901D-01 -0.716553D-01 8 -0.740487D-07 -0.382001D-06 0.224901D-01 0.262058D-01 0.413703D-01 9 -0.679344D-01 -0.117652D+00 -0.226623D-08 -0.537669D-08 0.216663D-07 10 -0.463824D-02 -0.330879D+00 0.342405D+00 0.188947D+00 0.237660D+00 11 0.325545D+00 0.460273D-02 -0.188947D+00 -0.124228D+00 -0.137213D+00 12 0.366095D-01 0.634014D-01 -0.274342D+00 -0.158392D+00 -0.222050D+00 13 0.463843D-02 0.330881D+00 0.342405D+00 0.188947D+00 0.237660D+00 14 -0.325544D+00 -0.460420D-02 -0.188947D+00 -0.124228D+00 -0.137213D+00 15 0.366094D-01 0.634019D-01 0.274342D+00 0.158392D+00 0.222050D+00 16 0.460358D-02 -0.330881D+00 0.342406D+00 -0.188947D+00 -0.237660D+00 17 0.325544D+00 -0.463848D-02 0.188947D+00 -0.124228D+00 -0.137213D+00 18 0.366028D-01 -0.634057D-01 0.274342D+00 -0.158391D+00 -0.222050D+00 19 -0.460340D-02 0.330879D+00 0.342406D+00 -0.188947D+00 -0.237660D+00 20 -0.325544D+00 0.463702D-02 0.188947D+00 -0.124228D+00 -0.137213D+00 21 0.366028D-01 -0.634052D-01 -0.274342D+00 0.158391D+00 0.222050D+00 22 0.169363D-04 0.322876D+00 0.151394D-01 -0.463532D-08 -0.177249D-06 23 -0.333548D+00 0.189271D-04 0.412486D-06 -0.451494D+00 0.274426D+00 24 -0.732121D-01 0.411775D-05 0.291194D-06 -0.316783D+00 0.222050D+00 25 -0.170641D-04 -0.322876D+00 0.151395D-01 0.360810D-07 0.185743D-06 26 0.333548D+00 -0.161999D-04 0.461568D-06 -0.451494D+00 0.274426D+00 27 -0.732121D-01 0.359294D-05 -0.321448D-06 0.316783D+00 -0.222050D+00 16 17 18 19 20 1 -0.403267D-04 0.291212D-09 -0.521805D-10 0.213255D-09 -0.228230D-09 2 0.170142D-06 0.494505D-01 -0.391302D-01 -0.518337D-07 -0.349822D-09 3 0.112084D-06 -0.256606D-09 -0.176163D-09 0.389384D-06 -0.778537D-01 4 -0.370975D-01 0.213946D-01 0.338887D-01 0.288574D-08 -0.395397D-07 5 -0.213950D-01 0.123925D-01 0.195656D-01 0.842560D-09 -0.232655D-07 6 -0.111192D-07 0.469748D-07 -0.375754D-07 0.674229D-01 0.389270D-01 7 -0.370976D-01 -0.213944D-01 -0.338887D-01 -0.330561D-08 -0.390506D-07 8 0.213950D-01 0.123924D-01 0.195656D-01 0.133118D-08 0.234096D-07 9 -0.106718D-07 -0.467166D-07 0.372269D-07 -0.674233D-01 0.389263D-01 10 0.220585D+00 0.126899D+00 0.176511D+00 0.218820D+00 -0.128793D+00 11 -0.126902D+00 -0.740494D-01 -0.101909D+00 -0.128795D+00 0.700987D-01 12 0.415186D+00 0.239701D+00 0.338701D+00 0.395623D+00 -0.228409D+00 13 0.220585D+00 0.126898D+00 0.176511D+00 -0.218820D+00 0.128794D+00 14 -0.126902D+00 -0.740492D-01 -0.101909D+00 0.128795D+00 -0.700989D-01 15 -0.415186D+00 -0.239700D+00 -0.338701D+00 0.395623D+00 -0.228410D+00 16 0.220584D+00 -0.126900D+00 -0.176511D+00 0.218819D+00 0.128796D+00 17 0.126902D+00 -0.740500D-01 -0.101909D+00 0.128795D+00 0.701002D-01 18 -0.415184D+00 0.239703D+00 0.338701D+00 -0.395620D+00 -0.228414D+00 19 0.220585D+00 -0.126900D+00 -0.176511D+00 -0.218819D+00 -0.128795D+00 20 0.126902D+00 -0.740502D-01 -0.101909D+00 -0.128795D+00 -0.700999D-01 21 0.415184D+00 -0.239704D+00 -0.338701D+00 -0.395620D+00 -0.228413D+00 22 0.784303D-03 0.210059D-07 -0.380235D-07 0.426012D-02 0.369148D-07 23 -0.613357D-06 -0.293855D+00 0.203811D+00 0.176991D-05 -0.293180D+00 24 0.100606D-05 0.479419D+00 -0.338690D+00 -0.279239D-05 0.456825D+00 25 0.784303D-03 -0.258440D-07 0.383939D-07 -0.426012D-02 -0.575226D-08 26 -0.141113D-05 -0.293855D+00 0.203811D+00 -0.116299D-05 0.293180D+00 27 -0.229757D-05 -0.479419D+00 0.338690D+00 -0.177733D-05 0.456825D+00 21 1 -0.209831D-08 2 0.236526D-09 3 -0.541097D-01 4 -0.219351D-07 5 -0.137940D-07 6 -0.541100D-01 7 -0.215269D-07 8 0.135583D-07 9 -0.541100D-01 10 0.182007D+00 11 -0.105082D+00 12 0.322140D+00 13 -0.182007D+00 14 0.105082D+00 15 0.322139D+00 16 -0.182007D+00 17 -0.105082D+00 18 0.322139D+00 19 0.182007D+00 20 0.105082D+00 21 0.322140D+00 22 0.244286D-07 23 -0.210162D+00 24 0.322137D+00 25 0.244051D-07 26 0.210162D+00 27 0.322137D+00 1 2 3 4 5 1 0.168862D-08 0.108727D-06 -0.134302D-05 -0.434503D-08 -0.142917D+00 2 -0.226809D-07 -0.237059D-08 0.107691D-09 -0.156951D+00 0.351337D-08 3 0.266589D-09 0.286785D-01 -0.326643D-01 -0.832222D-09 0.289482D-06 4 0.483061D-07 -0.385478D-07 0.735906D-06 -0.129834D+00 0.820090D-01 5 0.122696D-09 -0.100001D-06 0.123564D-05 0.679274D-01 0.129861D+00 6 -0.248363D-01 -0.143392D-01 -0.326643D-01 -0.269213D-08 0.302950D-06 7 -0.510183D-07 -0.350324D-07 0.736105D-06 0.129834D+00 0.820090D-01 8 0.363845D-08 0.101348D-06 -0.123575D-05 0.679274D-01 -0.129861D+00 9 0.248363D-01 -0.143392D-01 -0.326643D-01 0.352653D-08 0.304393D-06 10 0.127831D+00 -0.327750D+00 -0.301501D+00 0.148231D+00 0.437281D-01 11 -0.327750D+00 -0.250622D+00 0.174071D+00 0.127446D+00 -0.148264D+00 12 -0.154572D+00 0.892423D-01 0.194464D+00 0.870262D-02 0.150747D-01 13 -0.127831D+00 0.327750D+00 0.301502D+00 0.148231D+00 0.437229D-01 14 0.327750D+00 0.250622D+00 -0.174073D+00 0.127446D+00 -0.148261D+00 15 -0.154572D+00 0.892424D-01 0.194464D+00 -0.870264D-02 -0.150782D-01 16 0.127831D+00 0.327750D+00 0.301502D+00 -0.148231D+00 0.437229D-01 17 0.327750D+00 -0.250622D+00 0.174073D+00 0.127446D+00 0.148261D+00 18 0.154572D+00 0.892424D-01 0.194464D+00 0.870263D-02 -0.150782D-01 19 -0.127831D+00 -0.327750D+00 -0.301501D+00 -0.148231D+00 0.437281D-01 20 -0.327750D+00 0.250622D+00 -0.174071D+00 0.127446D+00 0.148264D+00 21 0.154572D+00 0.892423D-01 0.194464D+00 -0.870262D-02 0.150747D-01 22 0.439848D+00 -0.229073D-07 -0.178184D-05 0.256787D-07 -0.213073D+00 23 -0.801572D-08 -0.317058D+00 0.348144D+00 -0.129297D+00 -0.332320D-05 24 -0.214224D-07 -0.178485D+00 0.194464D+00 0.174051D-01 -0.186079D-05 25 -0.439848D+00 -0.240032D-07 -0.178162D-05 -0.176579D-07 -0.213073D+00 26 -0.675262D-08 0.317058D+00 -0.348144D+00 -0.129297D+00 0.332664D-05 27 0.209933D-07 -0.178485D+00 0.194464D+00 -0.174051D-01 -0.186020D-05 6 7 8 9 10 1 -0.290367D-08 -0.105700D+00 -0.943528D-01 -0.180871D-08 0.915022D-08 2 -0.209129D-01 0.247595D-08 0.145775D-07 0.211775D-06 0.139286D+00 3 0.256012D-09 -0.400469D-08 0.513287D-07 0.688599D-11 0.474981D-10 4 -0.548225D-01 -0.107394D-01 0.471762D-01 -0.155653D-06 -0.120625D+00 5 0.740421D-01 0.548256D-01 -0.817117D-01 -0.135977D-06 -0.696430D-01 6 -0.257529D-07 0.283117D-07 -0.351073D-07 -0.805583D-07 -0.687561D-06 7 0.548225D-01 -0.107394D-01 0.471763D-01 0.157462D-06 0.120625D+00 8 0.740421D-01 -0.548256D-01 0.817117D-01 -0.132844D-06 -0.696430D-01 9 0.254969D-07 0.278681D-07 -0.351070D-07 0.805734D-07 0.687668D-06 10 -0.224136D+00 0.122971D+00 -0.167610D+00 -0.203330D+00 0.190769D+00 11 -0.381773D+00 0.224149D+00 -0.290309D+00 -0.352178D+00 -0.110138D+00 12 0.795071D-02 0.137716D-01 -0.506221D-08 -0.710660D-07 -0.367518D-01 13 -0.224136D+00 0.122970D+00 -0.167610D+00 0.203330D+00 0.190764D+00 14 -0.381772D+00 0.224149D+00 -0.290309D+00 0.352178D+00 -0.110139D+00 15 -0.795078D-02 -0.137717D-01 0.964370D-07 -0.432916D-07 0.367510D-01 16 0.224136D+00 0.122970D+00 -0.167610D+00 -0.203330D+00 -0.190764D+00 17 -0.381772D+00 -0.224149D+00 0.290309D+00 0.352178D+00 -0.110139D+00 18 0.795078D-02 -0.137717D-01 0.945593D-07 0.432043D-07 -0.367510D-01 19 0.224136D+00 0.122971D+00 -0.167610D+00 0.203330D+00 -0.190769D+00 20 -0.381773D+00 -0.224149D+00 0.290309D+00 -0.352178D+00 -0.110138D+00 21 -0.795071D-02 0.137716D-01 -0.318438D-08 0.709785D-07 0.367518D-01 22 -0.148737D-06 0.511206D+00 0.335221D+00 -0.406661D+00 -0.126382D-05 23 0.644173D-02 -0.183408D-06 -0.178710D-07 0.265563D-06 0.220278D+00 24 0.159012D-01 -0.156547D-06 0.219973D-07 0.400798D-07 0.367514D-01 25 0.148205D-06 0.511206D+00 0.335221D+00 0.406661D+00 0.119880D-05 26 0.644173D-02 0.189015D-06 0.534165D-07 0.265764D-06 0.220278D+00 27 -0.159012D-01 -0.156868D-06 0.201206D-07 -0.401671D-07 -0.367514D-01 11 12 13 14 15 1 -0.475797D-09 0.895072D-08 0.700844D-10 0.132210D-01 -0.119537D-08 2 0.779786D-06 0.363314D-09 -0.651593D-01 0.128911D-09 -0.827404D-01 3 -0.856464D-10 -0.135856D+00 0.338142D-09 -0.801215D-08 -0.280197D-10 4 -0.697073D-06 0.601875D-08 -0.224899D-01 0.521751D-01 0.716553D-01 5 -0.381274D-06 -0.745540D-07 -0.262056D-01 0.224901D-01 0.413703D-01 6 0.117655D+00 0.679282D-01 -0.571445D-08 0.285026D-08 -0.217240D-07 7 0.697387D-06 0.527993D-08 0.224899D-01 0.521751D-01 -0.716553D-01 8 -0.382005D-06 0.740286D-07 -0.262056D-01 -0.224901D-01 0.413703D-01 9 -0.117655D+00 0.679282D-01 0.537664D-08 0.226624D-08 0.216663D-07 10 -0.330879D+00 0.462082D-02 -0.188945D+00 -0.342406D+00 0.237660D+00 11 0.461987D-02 -0.325544D+00 0.124227D+00 0.188947D+00 -0.137213D+00 12 0.634033D-01 -0.366061D-01 0.158390D+00 0.274342D+00 -0.222050D+00 13 0.330881D+00 -0.462101D-02 -0.188946D+00 -0.342406D+00 0.237660D+00 14 -0.462134D-02 0.325544D+00 0.124227D+00 0.188947D+00 -0.137213D+00 15 0.634038D-01 -0.366061D-01 -0.158390D+00 -0.274342D+00 0.222050D+00 16 -0.330881D+00 -0.462100D-02 0.188946D+00 -0.342406D+00 -0.237660D+00 17 -0.462133D-02 -0.325544D+00 0.124227D+00 -0.188947D+00 -0.137213D+00 18 -0.634038D-01 -0.366061D-01 0.158390D+00 -0.274342D+00 -0.222050D+00 19 0.330879D+00 0.462082D-02 0.188945D+00 -0.342406D+00 -0.237660D+00 20 0.461988D-02 0.325544D+00 0.124227D+00 -0.188947D+00 -0.137213D+00 21 -0.634033D-01 -0.366061D-01 -0.158390D+00 0.274342D+00 0.222050D+00 22 0.322876D+00 0.646482D-07 0.192859D-07 -0.151394D-01 -0.177249D-06 23 0.136421D-05 0.333548D+00 0.451491D+00 0.244262D-07 0.274426D+00 24 0.262788D-06 0.732121D-01 0.316781D+00 0.153584D-07 0.222050D+00 25 -0.322876D+00 0.631293D-07 -0.214301D-07 -0.151395D-01 0.185743D-06 26 0.136294D-05 -0.333548D+00 0.451491D+00 -0.246551D-07 0.274426D+00 27 -0.262020D-06 0.732121D-01 -0.316781D+00 0.148964D-07 -0.222050D+00 16 17 18 19 20 1 0.152271D-09 -0.403267D-04 -0.521805D-10 0.213254D-09 -0.228231D-09 2 0.494505D-01 -0.233748D-09 -0.391302D-01 -0.518337D-07 -0.349563D-09 3 -0.256220D-09 0.112084D-06 -0.176163D-09 -0.186768D-10 -0.778537D-01 4 0.213945D-01 -0.370975D-01 0.338887D-01 0.288554D-08 -0.395397D-07 5 0.123924D-01 -0.213950D-01 0.195656D-01 0.842443D-09 -0.232655D-07 6 0.469747D-07 -0.111194D-07 -0.375754D-07 0.674231D-01 0.389266D-01 7 -0.213945D-01 -0.370975D-01 -0.338887D-01 -0.330580D-08 -0.390506D-07 8 0.123924D-01 0.213950D-01 0.195656D-01 0.133130D-08 0.234096D-07 9 -0.467166D-07 -0.106716D-07 0.372269D-07 -0.674231D-01 0.389266D-01 10 0.126899D+00 0.220585D+00 0.176511D+00 0.218819D+00 -0.128794D+00 11 -0.740498D-01 -0.126902D+00 -0.101909D+00 -0.128795D+00 0.700993D-01 12 0.239702D+00 0.415185D+00 0.338701D+00 0.395621D+00 -0.228411D+00 13 0.126899D+00 0.220585D+00 0.176511D+00 -0.218819D+00 0.128795D+00 14 -0.740496D-01 -0.126902D+00 -0.101909D+00 0.128795D+00 -0.700995D-01 15 -0.239702D+00 -0.415185D+00 -0.338701D+00 0.395621D+00 -0.228412D+00 16 -0.126899D+00 0.220585D+00 -0.176511D+00 0.218819D+00 0.128795D+00 17 -0.740496D-01 0.126902D+00 -0.101909D+00 0.128795D+00 0.700995D-01 18 0.239702D+00 -0.415185D+00 0.338701D+00 -0.395621D+00 -0.228412D+00 19 -0.126899D+00 0.220585D+00 -0.176511D+00 -0.218819D+00 -0.128794D+00 20 -0.740498D-01 0.126902D+00 -0.101909D+00 -0.128795D+00 -0.700993D-01 21 -0.239702D+00 0.415185D+00 -0.338701D+00 -0.395621D+00 -0.228411D+00 22 0.237081D-07 0.784303D-03 -0.380235D-07 0.426012D-02 0.156069D-07 23 -0.293855D+00 0.399082D-06 0.203811D+00 0.303506D-06 -0.293180D+00 24 0.479419D+00 -0.645722D-06 -0.338690D+00 -0.507479D-06 0.456825D+00 25 -0.231418D-07 0.784303D-03 0.383939D-07 -0.426012D-02 0.155557D-07 26 -0.293855D+00 -0.398690D-06 0.203811D+00 0.303412D-06 0.293180D+00 27 -0.479419D+00 -0.645796D-06 0.338690D+00 0.507586D-06 0.456825D+00 21 1 -0.209831D-08 2 0.236526D-09 3 -0.541097D-01 4 -0.219351D-07 5 -0.137940D-07 6 -0.541100D-01 7 -0.215269D-07 8 0.135583D-07 9 -0.541100D-01 10 0.182007D+00 11 -0.105082D+00 12 0.322140D+00 13 -0.182007D+00 14 0.105082D+00 15 0.322139D+00 16 -0.182007D+00 17 -0.105082D+00 18 0.322139D+00 19 0.182007D+00 20 0.105082D+00 21 0.322140D+00 22 0.244286D-07 23 -0.210162D+00 24 0.322137D+00 25 0.244051D-07 26 0.210162D+00 27 0.322137D+00 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : D3H Rotor Type : Oblate Symmetric Top Inertia moments : X= 25.03613 , Y= 25.03613 , Z= 40.07687 Representation : IIIl Representation, Iy < Ix < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Z from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A1' ------------------ 3 Vibrations with frequencies: 3129.84 1519.88 1205.60 Representation A1" ------------------ 1 Vibrations with frequencies: 1150.98 Representation A2' ------------------ Z Rotation 1 Vibrations with frequencies: 1090.15 Representation A2" ------------------ Z Translation 2 Vibrations with frequencies: 3218.48 862.95 Representation E' (doubly degenerate) ------------------------------------- X Translation Y Translation 4 Vibrations with frequencies: 3123.48 1475.93 1052.14 872.06 Representation E" (doubly degenerate) ------------------------------------- X Rotation Y Rotation 3 Vibrations with frequencies: 3196.61 1213.58 744.40 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 14a| 14b| 7| 11a| 11b| 10a| 10b| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 3| 13a| 13b| 9a| 9b| 2| 8a| 8b| 1| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 19| 20| 21| (A) | 12a| 12b| 6| ----+------+------+------+ NOTE: Degenerate modes are referenced by the same number in the following Normal modes will be READ in ASCENDING order (imag. freq. first) WARNING: Symmetry operations not available for non-Abelian groups. ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 -0.589453D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.389493D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.195520D-01 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 -0.214044D-01 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.595227D+00 12b -0.404798D-01 -0.688955D+00 -0.141160D+00 0.000000D+00 0.000000D+00 13a 0.813012D+00 -0.177617D+00 0.364792D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.304934D+00 14a -0.443542D-02 -0.273241D+00 -0.606146D-01 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 6 7 8a 8b 9a 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.305413D-01 -0.706965D+00 0.000000D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b -0.732122D+00 -0.130014D-01 0.000000D+00 0.000000D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b -0.564106D+00 0.363370D+00 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.106332D+00 -0.391866D-01 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.214438D-01 0.000000D+00 0.480180D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.214445D-01 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 -0.100596D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 -0.100583D+00 0.000000D+00 -0.106690D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.640395D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.640395D+00 0.000000D+00 -0.231333D+00 9b 10a 10b 11a 11b 9b 0.000000D+00 10a 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.000000D+00 -0.453355D+00 0.000000D+00 -0.184960D-01 0.000000D+00 12b -0.480182D+00 0.000000D+00 0.453352D+00 0.000000D+00 -0.184956D-01 13a 0.106690D+00 0.000000D+00 0.211848D+00 0.000000D+00 0.328516D+00 13b 0.000000D+00 -0.211848D+00 0.000000D+00 0.328516D+00 0.000000D+00 14a 0.231333D+00 0.000000D+00 0.154157D+00 0.000000D+00 -0.349000D-01 14b 0.000000D+00 -0.154158D+00 0.000000D+00 -0.348999D-01 0.000000D+00 12a 12b 13a 13b 14a 12a 0.000000D+00 12b 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.589453D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.389493D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 0.195524D-01 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.214049D-01 0.000000D+00 12a 0.404804D-01 0.688955D+00 0.141161D+00 0.000000D+00 0.000000D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.595229D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.304934D+00 13b -0.813015D+00 0.177618D+00 -0.364792D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 14b 0.445434D-02 0.273241D+00 0.606147D-01 0.000000D+00 0.000000D+00 6 7 8a 8b 9a 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8a 0.305414D-01 -0.706965D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9a 0.732124D+00 0.130016D-01 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10a 0.564104D+00 -0.363370D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.106332D+00 -0.391865D-01 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.214432D-01 0.000000D+00 12b 0.000000D+00 0.000000D+00 -0.214437D-01 0.000000D+00 -0.480178D+00 13a 0.000000D+00 0.000000D+00 0.100584D+00 0.000000D+00 0.106690D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 -0.100572D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 -0.640395D+00 0.000000D+00 0.231333D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.640395D+00 0.000000D+00 9b 10a 10b 11a 11b 9b 0.000000D+00 10a 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a -0.480179D+00 0.000000D+00 0.453355D+00 0.000000D+00 -0.184957D-01 12b 0.000000D+00 0.453355D+00 0.000000D+00 0.184961D-01 0.000000D+00 13a 0.000000D+00 0.211847D+00 0.000000D+00 -0.328516D+00 0.000000D+00 13b 0.106690D+00 0.000000D+00 0.211848D+00 0.000000D+00 0.328515D+00 14a 0.000000D+00 0.154157D+00 0.000000D+00 0.348999D-01 0.000000D+00 14b 0.231333D+00 0.000000D+00 0.154157D+00 0.000000D+00 -0.348999D-01 12a 12b 13a 13b 14a 12a 0.000000D+00 12b 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 -0.546062D+00 -0.837323D+00 0.265946D-01 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.516802D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.856105D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8a 8b 9a 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.146544D-02 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.263368D-01 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.263369D-01 0.000000D+00 -0.723470D-01 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.548237D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.548237D+00 0.000000D+00 0.816540D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.619021D-01 0.000000D+00 11b 0.000000D+00 0.000000D+00 -0.619021D-01 0.000000D+00 -0.154677D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 10a 10b 11a 11b 9b 0.000000D+00 10a -0.816540D+00 0.000000D+00 10b 0.000000D+00 0.994965D-01 0.000000D+00 11a -0.154677D+00 0.000000D+00 -0.148443D+00 0.000000D+00 11b 0.000000D+00 -0.148443D+00 0.000000D+00 -0.974316D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 12b 13a 13b 14a 12a 0.000000D+00 12b 0.755250D-02 0.000000D+00 13a -0.281908D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.281908D+00 0.651224D+00 0.000000D+00 14a -0.393974D+00 0.000000D+00 0.000000D+00 0.134061D+00 0.000000D+00 14b 0.000000D+00 0.393974D+00 -0.134061D+00 0.000000D+00 -0.843291D+00 48 Coriolis couplings larger than .100D-02 along the X axis 48 Coriolis couplings larger than .100D-02 along the Y axis 30 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 4.29485 -0.00000 4.29486 0.00000 -0.00000 1.14196 Q( 2) -2.61356 0.00000 -2.61356 -0.00000 -0.00000 -0.34438 Q( 3) 5.89840 0.00000 5.89841 -0.00002 0.00000 12.60495 Q( 4) -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 Q( 5) 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Q( 6) -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Q( 7) 0.00000 0.00006 0.00000 -0.00000 0.00000 0.00000 Q( 8a) -0.00000 0.51786 0.00000 0.00000 0.00000 0.00000 Q( 8b) -0.51792 -0.00000 0.51780 -0.00000 -0.00000 -0.00002 Q( 9a) 0.00000 1.10965 -0.00000 -0.00000 -0.00000 -0.00000 Q( 9b) 1.10965 -0.00000 -1.10966 -0.00000 -0.00000 -0.00000 Q( 10a) 0.00000 -0.29879 -0.00000 -0.00000 0.00000 0.00000 Q( 10b) -0.29880 -0.00000 0.29879 0.00000 -0.00000 -0.00001 Q( 11a) -0.00001 -6.20388 0.00001 0.00000 -0.00000 -0.00000 Q( 11b) 6.20388 -0.00001 -6.20387 0.00000 -0.00000 0.00000 Q( 12a) 0.00000 -0.00000 0.00000 -1.58829 0.00001 0.00000 Q( 12b) -0.00000 0.00000 0.00000 -0.00001 -1.58829 -0.00000 Q( 13a) 0.00000 -0.00000 -0.00000 -0.00019 3.60859 -0.00000 Q( 13b) 0.00003 0.00000 0.00003 3.60859 0.00019 0.00007 Q( 14a) -0.00000 -0.00000 0.00000 0.00001 0.67502 -0.00000 Q( 14b) -0.00000 -0.00000 -0.00000 0.67502 -0.00001 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(x) C(z) Q( 1) -0.00083 -0.00083 -0.00000 Q( 2) 0.00011 0.00011 -0.00000 Q( 3) -0.00077 -0.00077 -0.00087 Q( 4) 0.00130 0.00130 -0.00000 Q( 5) 0.00154 0.00154 -0.00000 Q( 6) -0.00095 -0.00095 -0.00000 Q( 7) 0.00198 0.00198 -0.00000 Q( 8) -0.00080 -0.00080 -0.00012 Q( 9) -0.00004 -0.00004 -0.00117 Q( 10) 0.00019 0.00019 0.00122 Q( 11) -0.00062 -0.00062 0.00012 Q( 12) -0.00097 -0.00097 -0.00001 Q( 13) -0.00126 -0.00126 -0.00014 Q( 14) 0.00119 0.00119 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(x) C(z) Q( 1) -24.75169 -24.75169 -0.08272 Q( 2) 3.39436 3.39436 -0.01549 Q( 3) -23.20538 -23.20538 -26.16382 Q( 4) 38.88738 38.88738 -0.00000 Q( 5) 46.03011 46.03011 -0.00000 Q( 6) -28.60391 -28.60391 -0.00000 Q( 7) 59.31751 59.31751 -0.00000 Q( 8) -24.08477 -24.08477 -3.63834 Q( 9) -1.18929 -1.18929 -35.05806 Q( 10) 5.75973 5.75973 36.47259 Q( 11) -18.43879 -18.43879 3.59907 Q( 12) -29.15466 -29.15466 -0.25080 Q( 13) -37.77298 -37.77298 -4.26042 Q( 14) 35.56137 35.56137 0.67959 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.3904751491D-05 -0.1170615047D+00 TauP bbaa -0.3904753048D-05 -0.1170615514D+00 TauP bbbb -0.3904752924D-05 -0.1170615477D+00 TauP ccaa -0.1367863554D-05 -0.4100751769D-01 TauP ccbb -0.1367864244D-05 -0.4100753839D-01 TauP cccc -0.8133533043D-06 -0.2438371863D-01 Symmetric Top Reduction ----------------------- Asymmetry parameter | Reference formula Kappa : 0.1000000000D+01 | [2B-A-C]/[A-C] Delta : 0.1000000000D+01 | [B-C]/[A-C] BP : 0.3470782748D-13 | [B'-C']/[2A'-B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9761881044D-06 0.2926538313D-01 D JK : -0.1268444259D-05 -0.3802700224D-01 D K : 0.4955944811D-06 0.1485754877D-01 d 1 : -0.8954252932D-13 -0.2684417496D-08 d 2 : 0.2624889927D-13 0.7869222032D-09 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.673332184 0.673332184 20185.99105 b 0.673332184 0.673332184 20185.99105 c 0.420632370 0.420632370 12610.24120 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.9761882310D-06 0.2926538692D-01 DJK -0.1268444340D-05 -0.3802700465D-01 DK 0.4955944350D-06 0.1485754739D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9761881044D-06 0.2926538313D-01 DJK -0.1268444259D-05 -0.3802700224D-01 DK 0.4955944811D-06 0.1485754877D-01 dJ 0.8954252932D-13 0.2684417496D-08 R5 0.1610610968D-14 0.4828490208D-10 R6 0.2624889927D-13 0.7869222032D-09 Test of Wilson Centrifugal Distortion Planarity Relations 2*DJ + 3*DJK + 4*DK = 0 Value = 0.1294211823D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019234 0.019234 0.100550 2 0.039608 0.039660 0.426391 3 0.049933 0.050231 0.677666 4 0.052303 0.052709 0.743511 5 0.055222 0.055798 0.828809 6 0.018704 0.018704 0.095087 7 0.069761 0.071963 1.322693 8 0.019273 0.019273 0.100960 9 0.040788 0.040853 0.452161 10 0.057216 0.057934 0.889763 11 0.069032 0.071116 1.295186 12 0.018832 0.018832 0.096393 13 0.049605 0.049890 0.668792 14 0.080870 0.085450 1.777505 15 0.019273 0.019273 0.100960 16 0.040788 0.040853 0.452161 17 0.057216 0.057934 0.889763 18 0.069032 0.071116 1.295186 19 0.018832 0.018832 0.096393 20 0.049605 0.049890 0.668792 21 0.080870 0.085450 1.777505 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.026712 0.027002 Y(1) (Angs) 0.030009 0.030279 Z(1) (Angs) 0.018524 0.018610 X(2) (Angs) 0.029220 0.029494 Y(2) (Angs) 0.027573 0.027857 Z(2) (Angs) 0.018524 0.018610 X(3) (Angs) 0.029220 0.029494 Y(3) (Angs) 0.027573 0.027857 Z(3) (Angs) 0.018524 0.018610 X(4) (Angs) 0.112079 0.113262 Y(4) (Angs) 0.119268 0.120673 Z(4) (Angs) 0.082212 0.082622 X(5) (Angs) 0.112079 0.113262 Y(5) (Angs) 0.119268 0.120673 Z(5) (Angs) 0.082212 0.082622 X(6) (Angs) 0.112079 0.113262 Y(6) (Angs) 0.119268 0.120673 Z(6) (Angs) 0.082212 0.082622 X(7) (Angs) 0.112079 0.113262 Y(7) (Angs) 0.119268 0.120673 Z(7) (Angs) 0.082212 0.082622 X(8) (Angs) 0.122705 0.124214 Y(8) (Angs) 0.108305 0.109368 Z(8) (Angs) 0.082212 0.082622 X(9) (Angs) 0.122705 0.124214 Y(9) (Angs) 0.108305 0.109368 Z(9) (Angs) 0.082212 0.082622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000011 -0.000000000 0.000000018 2 6 0.000000011 0.000000000 -0.000000018 3 6 -0.000000021 0.000000000 0.000000000 4 1 0.000000032 -0.000000028 0.000000000 5 1 0.000000032 0.000000028 0.000000000 6 1 -0.000000016 -0.000000028 0.000000028 7 1 -0.000000016 0.000000028 0.000000028 8 1 -0.000000016 0.000000028 -0.000000028 9 1 -0.000000016 -0.000000028 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000032 RMS 0.000000021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698778905 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000061 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933362359 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48355945D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25129 0.25129 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47650 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62892 0.64830 0.64831 Alpha virt. eigenvalues -- 0.67510 0.67511 0.80032 0.91032 0.91036 Alpha virt. eigenvalues -- 0.91660 0.95126 0.95127 1.00380 1.12952 Alpha virt. eigenvalues -- 1.12953 1.13358 1.13358 1.19270 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79292 1.79324 1.79331 1.79799 1.79799 Alpha virt. eigenvalues -- 2.00111 2.00111 2.20164 2.20302 2.22761 Alpha virt. eigenvalues -- 2.22763 2.24377 2.42771 2.42771 2.49922 Alpha virt. eigenvalues -- 2.49927 2.50548 2.54476 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76105 2.88499 2.88501 2.89680 2.89681 Alpha virt. eigenvalues -- 2.98742 3.09537 3.18234 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45285 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62828 Alpha virt. eigenvalues -- 3.80637 3.99505 4.10670 4.28942 4.28942 Alpha virt. eigenvalues -- 4.89523 4.89524 23.84494 23.84494 24.23033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932818 0.248932 0.248932 -0.022637 -0.023116 -0.023116 2 C 0.248932 4.932871 0.248893 -0.022850 -0.022897 0.412867 3 C 0.248932 0.248893 4.932871 0.412517 0.412867 -0.022897 4 H -0.022637 -0.022850 0.412517 0.597423 -0.037602 -0.007921 5 H -0.023116 -0.022897 0.412867 -0.037602 0.597559 0.003391 6 H -0.023116 0.412867 -0.022897 -0.007921 0.003391 0.597559 7 H -0.022637 0.412517 -0.022850 0.003331 -0.007921 -0.037602 8 H 0.412693 -0.022660 -0.023092 0.003346 -0.007975 0.003376 9 H 0.412693 -0.023092 -0.022660 -0.007867 0.003376 -0.007975 7 8 9 1 C -0.022637 0.412693 0.412693 2 C 0.412517 -0.022660 -0.023092 3 C -0.022850 -0.023092 -0.022660 4 H 0.003331 0.003346 -0.007867 5 H -0.007921 -0.007975 0.003376 6 H -0.037602 0.003376 -0.007975 7 H 0.597423 -0.007867 0.003346 8 H -0.007867 0.597493 -0.037601 9 H 0.003346 -0.037601 0.597493 Mulliken charges: 1 1 C -0.164564 2 C -0.164581 3 C -0.164581 4 H 0.082258 5 H 0.082318 6 H 0.082318 7 H 0.082258 8 H 0.082287 9 H 0.082287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C -0.000005 3 C -0.000005 APT charges: 1 1 C 0.016175 2 C 0.016160 3 C 0.016160 4 H -0.008089 5 H -0.008075 6 H -0.008075 7 H -0.008089 8 H -0.008084 9 H -0.008084 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C -0.000003 3 C -0.000003 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= 0.0000 XZ= -0.0098 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0000 XZ= -0.0098 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1774 ZZZ= -0.0000 XYY= -0.0000 XXY= -2.1775 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1478 YYYY= -91.1476 ZZZZ= -41.1503 XXXY= -0.0000 XXXZ= 0.0239 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0085 ZZZY= -0.0000 XXYY= -30.3823 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= -0.0000 YYXZ= 0.0080 ZZXY= 0.0000 N-N= 7.576987789051D+01 E-N=-4.242326987669D+02 KE= 1.173387596262D+02 Exact polarizability: 36.349 0.000 36.349 -0.011 -0.000 31.994 Approx polarizability: 48.899 0.000 48.899 -0.018 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000009131 -0.000000000 2 6 -0.000001273 -0.000004013 0.000118079 3 6 0.000001273 -0.000004013 -0.000118079 4 1 -0.000052922 0.000131603 0.000057293 5 1 0.000049177 -0.000130270 0.000066250 6 1 -0.000049177 -0.000130270 -0.000066250 7 1 0.000052922 0.000131603 -0.000057293 8 1 -0.000175753 -0.000001885 0.000005070 9 1 0.000175753 -0.000001885 -0.000005070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175753 RMS 0.000082597 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698778571 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000061 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933362359 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48355945D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25129 0.25129 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47650 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62892 0.64830 0.64831 Alpha virt. eigenvalues -- 0.67510 0.67511 0.80032 0.91032 0.91036 Alpha virt. eigenvalues -- 0.91660 0.95126 0.95127 1.00380 1.12952 Alpha virt. eigenvalues -- 1.12953 1.13358 1.13358 1.19270 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79292 1.79324 1.79331 1.79799 1.79799 Alpha virt. eigenvalues -- 2.00111 2.00111 2.20164 2.20302 2.22761 Alpha virt. eigenvalues -- 2.22763 2.24377 2.42771 2.42771 2.49922 Alpha virt. eigenvalues -- 2.49927 2.50548 2.54476 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76105 2.88499 2.88501 2.89680 2.89681 Alpha virt. eigenvalues -- 2.98742 3.09537 3.18234 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45285 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62828 Alpha virt. eigenvalues -- 3.80637 3.99505 4.10670 4.28942 4.28942 Alpha virt. eigenvalues -- 4.89523 4.89524 23.84494 23.84494 24.23033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932818 0.248932 0.248932 -0.023116 -0.022637 -0.022637 2 C 0.248932 4.932871 0.248893 -0.022897 -0.022850 0.412517 3 C 0.248932 0.248893 4.932871 0.412867 0.412517 -0.022850 4 H -0.023116 -0.022897 0.412867 0.597559 -0.037602 -0.007921 5 H -0.022637 -0.022850 0.412517 -0.037602 0.597423 0.003331 6 H -0.022637 0.412517 -0.022850 -0.007921 0.003331 0.597423 7 H -0.023116 0.412867 -0.022897 0.003391 -0.007921 -0.037602 8 H 0.412693 -0.023092 -0.022660 0.003376 -0.007867 0.003346 9 H 0.412693 -0.022660 -0.023092 -0.007975 0.003346 -0.007867 7 8 9 1 C -0.023116 0.412693 0.412693 2 C 0.412867 -0.023092 -0.022660 3 C -0.022897 -0.022660 -0.023092 4 H 0.003391 0.003376 -0.007975 5 H -0.007921 -0.007867 0.003346 6 H -0.037602 0.003346 -0.007867 7 H 0.597559 -0.007975 0.003376 8 H -0.007975 0.597493 -0.037601 9 H 0.003376 -0.037601 0.597493 Mulliken charges: 1 1 C -0.164564 2 C -0.164581 3 C -0.164581 4 H 0.082318 5 H 0.082258 6 H 0.082258 7 H 0.082318 8 H 0.082287 9 H 0.082287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C -0.000005 3 C -0.000005 APT charges: 1 1 C 0.016175 2 C 0.016160 3 C 0.016160 4 H -0.008075 5 H -0.008089 6 H -0.008089 7 H -0.008075 8 H -0.008084 9 H -0.008084 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C -0.000003 3 C -0.000003 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= -0.0000 XZ= 0.0098 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0000 XZ= 0.0098 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1774 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1775 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1478 YYYY= -91.1476 ZZZZ= -41.1503 XXXY= 0.0000 XXXZ= -0.0239 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0085 ZZZY= 0.0000 XXYY= -30.3823 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= 0.0000 YYXZ= -0.0080 ZZXY= -0.0000 N-N= 7.576987785708D+01 E-N=-4.242326986981D+02 KE= 1.173387596230D+02 Exact polarizability: 36.349 -0.000 36.349 0.011 0.000 31.994 Approx polarizability: 48.899 -0.000 48.899 0.018 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000009130 0.000000000 2 6 -0.000001272 -0.000004013 -0.000118079 3 6 0.000001272 -0.000004013 0.000118079 4 1 0.000049177 -0.000130270 -0.000066250 5 1 -0.000052922 0.000131603 -0.000057293 6 1 0.000052922 0.000131603 0.000057293 7 1 -0.000049177 -0.000130270 0.000066250 8 1 0.000175753 -0.000001884 0.000005069 9 1 -0.000175753 -0.000001884 -0.000005069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175753 RMS 0.000082597 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698778737 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000061 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933362357 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48354011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25129 0.25129 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47650 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62892 0.64830 0.64831 Alpha virt. eigenvalues -- 0.67510 0.67511 0.80032 0.91032 0.91036 Alpha virt. eigenvalues -- 0.91660 0.95126 0.95127 1.00380 1.12952 Alpha virt. eigenvalues -- 1.12953 1.13358 1.13358 1.19270 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79292 1.79324 1.79331 1.79799 1.79799 Alpha virt. eigenvalues -- 2.00111 2.00111 2.20164 2.20302 2.22761 Alpha virt. eigenvalues -- 2.22763 2.24377 2.42771 2.42771 2.49922 Alpha virt. eigenvalues -- 2.49927 2.50548 2.54476 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76105 2.88499 2.88501 2.89680 2.89681 Alpha virt. eigenvalues -- 2.98742 3.09537 3.18234 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45285 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62828 Alpha virt. eigenvalues -- 3.80637 3.99505 4.10670 4.28942 4.28942 Alpha virt. eigenvalues -- 4.89523 4.89524 23.84494 23.84494 24.23033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932821 0.248932 0.248932 -0.022764 -0.022986 -0.022764 2 C 0.248932 4.932870 0.248893 -0.023138 -0.022612 0.412794 3 C 0.248932 0.248893 4.932870 0.412794 0.412592 -0.023138 4 H -0.022764 -0.023138 0.412794 0.597529 -0.037602 -0.007984 5 H -0.022986 -0.022612 0.412592 -0.037602 0.597451 0.003361 6 H -0.022764 0.412794 -0.023138 -0.007984 0.003361 0.597529 7 H -0.022986 0.412592 -0.022612 0.003361 -0.007859 -0.037602 8 H 0.412893 -0.023028 -0.023028 0.003387 -0.007952 0.003387 9 H 0.412490 -0.022724 -0.022724 -0.007890 0.003335 -0.007890 7 8 9 1 C -0.022986 0.412893 0.412490 2 C 0.412592 -0.023028 -0.022724 3 C -0.022612 -0.023028 -0.022724 4 H 0.003361 0.003387 -0.007890 5 H -0.007859 -0.007952 0.003335 6 H -0.037602 0.003387 -0.007890 7 H 0.597451 -0.007952 0.003335 8 H -0.007952 0.597574 -0.037602 9 H 0.003335 -0.037602 0.597417 Mulliken charges: 1 1 C -0.164567 2 C -0.164579 3 C -0.164579 4 H 0.082306 5 H 0.082272 6 H 0.082306 7 H 0.082272 8 H 0.082319 9 H 0.082251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C -0.000002 3 C -0.000002 APT charges: 1 1 C 0.016167 2 C 0.016164 3 C 0.016164 4 H -0.008078 5 H -0.008085 6 H -0.008078 7 H -0.008085 8 H -0.008076 9 H -0.008092 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 3 C 0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= -0.0000 XZ= -0.0000 YZ= -0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0000 XZ= -0.0000 YZ= -0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1775 XXZ= -0.0266 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0266 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1474 YYYY= -91.1472 ZZZZ= -41.1503 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0239 ZZZX= -0.0000 ZZZY= -0.0085 XXYY= -30.3827 XXZZ= -19.9168 YYZZ= -19.9167 XXYZ= 0.0080 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.576987787371D+01 E-N=-4.242326986617D+02 KE= 1.173387596014D+02 Exact polarizability: 36.349 0.000 36.349 0.000 -0.010 31.994 Approx polarizability: 48.899 0.000 48.899 -0.000 -0.018 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 0.000004742 -0.000136321 2 6 -0.000004625 -0.000002598 0.000068160 3 6 0.000004625 -0.000002599 0.000068160 4 1 0.000128968 0.000101002 -0.000040992 5 1 -0.000133075 -0.000099358 -0.000030327 6 1 -0.000128968 0.000101002 -0.000040992 7 1 0.000133075 -0.000099358 -0.000030327 8 1 0.000000000 0.000125392 0.000074681 9 1 0.000000000 -0.000128223 0.000067959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136321 RMS 0.000082629 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698778737 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000000 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933362357 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48354011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25129 0.25129 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47650 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62892 0.64830 0.64831 Alpha virt. eigenvalues -- 0.67510 0.67511 0.80032 0.91032 0.91036 Alpha virt. eigenvalues -- 0.91660 0.95126 0.95127 1.00380 1.12952 Alpha virt. eigenvalues -- 1.12953 1.13358 1.13358 1.19270 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79292 1.79324 1.79331 1.79799 1.79799 Alpha virt. eigenvalues -- 2.00111 2.00111 2.20164 2.20302 2.22761 Alpha virt. eigenvalues -- 2.22763 2.24377 2.42771 2.42771 2.49922 Alpha virt. eigenvalues -- 2.49927 2.50548 2.54476 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76105 2.88499 2.88501 2.89680 2.89681 Alpha virt. eigenvalues -- 2.98742 3.09537 3.18234 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45285 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62828 Alpha virt. eigenvalues -- 3.80637 3.99505 4.10670 4.28942 4.28942 Alpha virt. eigenvalues -- 4.89523 4.89524 23.84494 23.84494 24.23033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932821 0.248932 0.248932 -0.022986 -0.022764 -0.022986 2 C 0.248932 4.932870 0.248893 -0.022612 -0.023138 0.412592 3 C 0.248932 0.248893 4.932870 0.412592 0.412794 -0.022612 4 H -0.022986 -0.022612 0.412592 0.597451 -0.037602 -0.007859 5 H -0.022764 -0.023138 0.412794 -0.037602 0.597529 0.003361 6 H -0.022986 0.412592 -0.022612 -0.007859 0.003361 0.597451 7 H -0.022764 0.412794 -0.023138 0.003361 -0.007984 -0.037602 8 H 0.412490 -0.022724 -0.022724 0.003335 -0.007890 0.003335 9 H 0.412893 -0.023028 -0.023028 -0.007952 0.003387 -0.007952 7 8 9 1 C -0.022764 0.412490 0.412893 2 C 0.412794 -0.022724 -0.023028 3 C -0.023138 -0.022724 -0.023028 4 H 0.003361 0.003335 -0.007952 5 H -0.007984 -0.007890 0.003387 6 H -0.037602 0.003335 -0.007952 7 H 0.597529 -0.007890 0.003387 8 H -0.007890 0.597417 -0.037602 9 H 0.003387 -0.037602 0.597574 Mulliken charges: 1 1 C -0.164567 2 C -0.164579 3 C -0.164579 4 H 0.082272 5 H 0.082306 6 H 0.082272 7 H 0.082306 8 H 0.082251 9 H 0.082319 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C -0.000002 3 C -0.000002 APT charges: 1 1 C 0.016167 2 C 0.016164 3 C 0.016164 4 H -0.008085 5 H -0.008078 6 H -0.008085 7 H -0.008078 8 H -0.008092 9 H -0.008076 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 3 C 0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= 0.0000 XZ= 0.0000 YZ= 0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0000 XZ= 0.0000 YZ= 0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1776 ZZZ= -0.0000 XYY= -0.0000 XXY= -2.1775 XXZ= 0.0266 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0266 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1474 YYYY= -91.1472 ZZZZ= -41.1503 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0239 ZZZX= -0.0000 ZZZY= 0.0085 XXYY= -30.3827 XXZZ= -19.9168 YYZZ= -19.9167 XXYZ= -0.0080 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.576987787371D+01 E-N=-4.242326986617D+02 KE= 1.173387596014D+02 Exact polarizability: 36.349 -0.000 36.349 0.000 0.010 31.994 Approx polarizability: 48.899 -0.000 48.899 0.000 0.018 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 0.000004742 0.000136321 2 6 -0.000004625 -0.000002599 -0.000068160 3 6 0.000004625 -0.000002598 -0.000068160 4 1 -0.000133075 -0.000099358 0.000030327 5 1 0.000128968 0.000101002 0.000040992 6 1 0.000133075 -0.000099358 0.000030327 7 1 -0.000128968 0.000101002 0.000040992 8 1 -0.000000000 -0.000128223 -0.000067959 9 1 -0.000000000 0.000125392 -0.000074681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136321 RMS 0.000082629 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698866511 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 0.000456 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933361072 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48066914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.95D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.64D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.62D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.24D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 4.81D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.31D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25128 0.25128 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58817 0.59694 0.62892 0.64829 0.64829 Alpha virt. eigenvalues -- 0.67512 0.67512 0.80033 0.91035 0.91035 Alpha virt. eigenvalues -- 0.91657 0.95128 0.95128 1.00380 1.12994 Alpha virt. eigenvalues -- 1.12994 1.13316 1.13316 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41063 1.65778 Alpha virt. eigenvalues -- 1.79302 1.79319 1.79319 1.79803 1.79803 Alpha virt. eigenvalues -- 2.00109 2.00109 2.20148 2.20319 2.22763 Alpha virt. eigenvalues -- 2.22763 2.24377 2.42767 2.42767 2.49929 Alpha virt. eigenvalues -- 2.49930 2.50547 2.54472 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88505 2.88505 2.89678 2.89678 Alpha virt. eigenvalues -- 2.98733 3.09543 3.18235 3.18235 3.25389 Alpha virt. eigenvalues -- 3.25389 3.42266 3.45285 3.45285 3.47288 Alpha virt. eigenvalues -- 3.57045 3.58627 3.58627 3.62827 3.62827 Alpha virt. eigenvalues -- 3.80636 3.99506 4.10670 4.28942 4.28942 Alpha virt. eigenvalues -- 4.89523 4.89523 23.84494 23.84494 24.23032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932818 0.248932 0.248932 -0.022864 -0.022887 -0.022864 2 C 0.248932 4.932869 0.248893 -0.022862 -0.022885 0.412514 3 C 0.248932 0.248893 4.932869 0.412514 0.412871 -0.022862 4 H -0.022864 -0.022862 0.412514 0.597931 -0.037601 -0.008029 5 H -0.022887 -0.022885 0.412871 -0.037601 0.597050 0.003361 6 H -0.022864 0.412514 -0.022862 -0.008029 0.003361 0.597931 7 H -0.022887 0.412871 -0.022885 0.003361 -0.007814 -0.037601 8 H 0.412871 -0.022887 -0.022887 0.003361 -0.007814 0.003361 9 H 0.412514 -0.022864 -0.022864 -0.008029 0.003361 -0.008029 7 8 9 1 C -0.022887 0.412871 0.412514 2 C 0.412871 -0.022887 -0.022864 3 C -0.022885 -0.022887 -0.022864 4 H 0.003361 0.003361 -0.008029 5 H -0.007814 -0.007814 0.003361 6 H -0.037601 0.003361 -0.008029 7 H 0.597050 -0.007814 0.003361 8 H -0.007814 0.597054 -0.037601 9 H 0.003361 -0.037601 0.597934 Mulliken charges: 1 1 C -0.164566 2 C -0.164581 3 C -0.164581 4 H 0.082218 5 H 0.082359 6 H 0.082218 7 H 0.082359 8 H 0.082357 9 H 0.082216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016170 2 C 0.016161 3 C 0.016161 4 H -0.008444 5 H -0.007718 6 H -0.008444 7 H -0.007718 8 H -0.007720 9 H -0.008447 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1776 ZZZ= 0.0104 XYY= -0.0000 XXY= -2.1777 XXZ= -0.0251 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1474 YYYY= -91.1472 ZZZZ= -41.1502 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0306 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.3824 XXZZ= -19.9168 YYZZ= -19.9168 XXYZ= 0.0306 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.576988665109D+01 E-N=-4.242327205245D+02 KE= 1.173387604645D+02 Exact polarizability: 36.349 -0.000 36.349 -0.000 -0.000 31.994 Approx polarizability: 48.899 -0.000 48.899 -0.000 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000009 0.000007842 0.000208681 2 6 -0.000003737 -0.000003765 0.000208858 3 6 0.000003727 -0.000003749 0.000208858 4 1 0.000159955 -0.000092724 -0.000109482 5 1 -0.000163717 0.000094121 -0.000099331 6 1 -0.000159956 -0.000092725 -0.000109482 7 1 0.000163717 0.000094119 -0.000099331 8 1 0.000000001 -0.000188540 -0.000099999 9 1 0.000000001 0.000185421 -0.000108772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208858 RMS 0.000122635 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698866512 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 -0.000456 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933361072 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48098835D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.95D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.64D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.62D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.24D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 4.81D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.31D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25128 0.25128 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58817 0.59694 0.62892 0.64829 0.64829 Alpha virt. eigenvalues -- 0.67512 0.67512 0.80033 0.91035 0.91035 Alpha virt. eigenvalues -- 0.91657 0.95128 0.95128 1.00380 1.12994 Alpha virt. eigenvalues -- 1.12994 1.13316 1.13316 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41063 1.65778 Alpha virt. eigenvalues -- 1.79302 1.79319 1.79319 1.79803 1.79803 Alpha virt. eigenvalues -- 2.00109 2.00109 2.20148 2.20319 2.22763 Alpha virt. eigenvalues -- 2.22763 2.24377 2.42767 2.42767 2.49929 Alpha virt. eigenvalues -- 2.49930 2.50547 2.54472 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88505 2.88505 2.89678 2.89678 Alpha virt. eigenvalues -- 2.98733 3.09543 3.18235 3.18235 3.25389 Alpha virt. eigenvalues -- 3.25389 3.42266 3.45285 3.45285 3.47288 Alpha virt. eigenvalues -- 3.57045 3.58627 3.58627 3.62827 3.62827 Alpha virt. eigenvalues -- 3.80636 3.99506 4.10670 4.28942 4.28942 Alpha virt. eigenvalues -- 4.89523 4.89523 23.84494 23.84494 24.23032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932818 0.248932 0.248932 -0.022887 -0.022864 -0.022887 2 C 0.248932 4.932869 0.248893 -0.022885 -0.022862 0.412871 3 C 0.248932 0.248893 4.932869 0.412871 0.412514 -0.022885 4 H -0.022887 -0.022885 0.412871 0.597050 -0.037601 -0.007814 5 H -0.022864 -0.022862 0.412514 -0.037601 0.597931 0.003361 6 H -0.022887 0.412871 -0.022885 -0.007814 0.003361 0.597050 7 H -0.022864 0.412514 -0.022862 0.003361 -0.008029 -0.037601 8 H 0.412514 -0.022864 -0.022864 0.003361 -0.008029 0.003361 9 H 0.412871 -0.022887 -0.022887 -0.007814 0.003361 -0.007814 7 8 9 1 C -0.022864 0.412514 0.412871 2 C 0.412514 -0.022864 -0.022887 3 C -0.022862 -0.022864 -0.022887 4 H 0.003361 0.003361 -0.007814 5 H -0.008029 -0.008029 0.003361 6 H -0.037601 0.003361 -0.007814 7 H 0.597931 -0.008029 0.003361 8 H -0.008029 0.597934 -0.037601 9 H 0.003361 -0.037601 0.597054 Mulliken charges: 1 1 C -0.164566 2 C -0.164581 3 C -0.164581 4 H 0.082359 5 H 0.082218 6 H 0.082359 7 H 0.082218 8 H 0.082216 9 H 0.082357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016170 2 C 0.016161 3 C 0.016161 4 H -0.007718 5 H -0.008444 6 H -0.007718 7 H -0.008444 8 H -0.008447 9 H -0.007720 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= -0.0104 XYY= 0.0000 XXY= -2.1777 XXZ= 0.0251 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1474 YYYY= -91.1472 ZZZZ= -41.1502 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0306 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9168 YYZZ= -19.9168 XXYZ= -0.0306 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.576988665121D+01 E-N=-4.242327205247D+02 KE= 1.173387604645D+02 Exact polarizability: 36.349 0.000 36.349 -0.000 0.000 31.994 Approx polarizability: 48.899 0.000 48.899 -0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000009 0.000007842 -0.000208681 2 6 -0.000003727 -0.000003749 -0.000208858 3 6 0.000003737 -0.000003765 -0.000208858 4 1 -0.000163717 0.000094119 0.000099331 5 1 0.000159956 -0.000092725 0.000109482 6 1 0.000163717 0.000094121 0.000099331 7 1 -0.000159955 -0.000092724 0.000109482 8 1 -0.000000001 0.000185421 0.000108772 9 1 -0.000000001 -0.000188540 0.000099999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208858 RMS 0.000122635 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700530344 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.68D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 0.000098 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933360961 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48253730D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.83D+00 4.52D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.17D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.97D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.24D-08 5.83D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.11D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.63D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16988 -10.16949 -10.16935 -0.85296 -0.59977 Alpha occ. eigenvalues -- -0.59924 -0.49667 -0.46951 -0.36677 -0.36626 Alpha occ. eigenvalues -- -0.29964 -0.29850 Alpha virt. eigenvalues -- 0.02062 0.02747 0.02760 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08006 0.08014 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14477 0.14492 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24191 0.24207 0.25082 0.25173 0.27967 Alpha virt. eigenvalues -- 0.28010 0.37562 0.39792 0.45926 0.46029 Alpha virt. eigenvalues -- 0.47641 0.47658 0.52071 0.57353 0.57456 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64818 0.64842 Alpha virt. eigenvalues -- 0.67493 0.67530 0.80032 0.91020 0.91055 Alpha virt. eigenvalues -- 0.91655 0.95084 0.95169 1.00382 1.12977 Alpha virt. eigenvalues -- 1.13030 1.13273 1.13339 1.19267 1.19275 Alpha virt. eigenvalues -- 1.25311 1.25336 1.37844 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79278 1.79296 1.79368 1.79780 1.79826 Alpha virt. eigenvalues -- 2.00069 2.00155 2.20165 2.20302 2.22756 Alpha virt. eigenvalues -- 2.22773 2.24380 2.42703 2.42845 2.49881 Alpha virt. eigenvalues -- 2.49967 2.50548 2.54477 2.73409 2.76100 Alpha virt. eigenvalues -- 2.76110 2.88414 2.88595 2.89586 2.89768 Alpha virt. eigenvalues -- 2.98741 3.09536 3.17985 3.18486 3.25200 Alpha virt. eigenvalues -- 3.25576 3.42267 3.45213 3.45352 3.47289 Alpha virt. eigenvalues -- 3.57045 3.58535 3.58720 3.62775 3.62879 Alpha virt. eigenvalues -- 3.80638 3.99503 4.10671 4.28885 4.29006 Alpha virt. eigenvalues -- 4.89381 4.89670 23.84316 23.84676 24.23035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933226 0.249075 0.249075 -0.022860 -0.022860 -0.022860 2 C 0.249075 4.932659 0.248606 -0.022774 -0.022774 0.412678 3 C 0.249075 0.248606 4.932659 0.412678 0.412678 -0.022774 4 H -0.022860 -0.022774 0.412678 0.597319 -0.037597 -0.007814 5 H -0.022860 -0.022774 0.412678 -0.037597 0.597319 0.003317 6 H -0.022860 0.412678 -0.022774 -0.007814 0.003317 0.597319 7 H -0.022860 0.412678 -0.022774 0.003317 -0.007814 -0.037597 8 H 0.412726 -0.022992 -0.022992 0.003383 -0.007975 0.003383 9 H 0.412726 -0.022992 -0.022992 -0.007975 0.003383 -0.007975 7 8 9 1 C -0.022860 0.412726 0.412726 2 C 0.412678 -0.022992 -0.022992 3 C -0.022774 -0.022992 -0.022992 4 H 0.003317 0.003383 -0.007975 5 H -0.007814 -0.007975 0.003383 6 H -0.037597 0.003383 -0.007975 7 H 0.597319 -0.007975 0.003383 8 H -0.007975 0.597839 -0.037613 9 H 0.003383 -0.037613 0.597839 Mulliken charges: 1 1 C -0.165388 2 C -0.164164 3 C -0.164164 4 H 0.082321 5 H 0.082321 6 H 0.082321 7 H 0.082321 8 H 0.082216 9 H 0.082216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000956 2 C 0.000478 3 C 0.000478 APT charges: 1 1 C 0.018025 2 C 0.015232 3 C 0.015232 4 H -0.007943 5 H -0.007943 6 H -0.007943 7 H -0.007943 8 H -0.008357 9 H -0.008357 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001311 2 C -0.000655 3 C -0.000655 Electronic spatial extent (au): = 156.8551 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0068 Z= 0.0000 Tot= 0.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9550 YY= -20.9823 ZZ= -18.6032 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7748 YY= -0.8022 ZZ= 1.5770 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1931 ZZZ= -0.0000 XYY= -0.0000 XXY= -2.1724 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0031 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3018 YYYY= -91.0119 ZZZZ= -41.1499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.3730 XXZZ= -19.9317 YYZZ= -19.9014 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.577005303440D+01 E-N=-4.242331089622D+02 KE= 1.173388416933D+02 Exact polarizability: 36.395 -0.000 36.303 0.000 -0.000 31.994 Approx polarizability: 48.989 -0.000 48.808 0.000 -0.000 43.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001029022 0.000000000 2 6 0.000837788 -0.000445462 0.000000000 3 6 -0.000837788 -0.000445462 -0.000000000 4 1 -0.000081398 -0.000070055 -0.000005541 5 1 -0.000081398 -0.000070055 0.000005541 6 1 0.000081398 -0.000070055 -0.000005541 7 1 0.000081398 -0.000070055 0.000005541 8 1 -0.000000000 0.000071061 -0.000009586 9 1 0.000000000 0.000071061 0.000009586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029022 RMS 0.000328638 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700532514 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.68D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 -0.000098 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933360974 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48454563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.83D+00 4.52D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.17D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.97D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.24D-08 5.83D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.11D-11 1.47D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.62D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16988 -10.16947 -10.16936 -0.85296 -0.59977 Alpha occ. eigenvalues -- -0.59924 -0.49667 -0.46951 -0.36677 -0.36626 Alpha occ. eigenvalues -- -0.29964 -0.29850 Alpha virt. eigenvalues -- 0.02062 0.02747 0.02759 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08006 0.08014 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14477 0.14492 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24191 0.24207 0.25081 0.25174 0.27966 Alpha virt. eigenvalues -- 0.28011 0.37562 0.39792 0.45926 0.46029 Alpha virt. eigenvalues -- 0.47641 0.47658 0.52071 0.57353 0.57456 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64818 0.64842 Alpha virt. eigenvalues -- 0.67493 0.67530 0.80032 0.91020 0.91055 Alpha virt. eigenvalues -- 0.91655 0.95080 0.95172 1.00382 1.12978 Alpha virt. eigenvalues -- 1.13030 1.13274 1.13339 1.19267 1.19275 Alpha virt. eigenvalues -- 1.25311 1.25336 1.37844 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79277 1.79297 1.79369 1.79773 1.79832 Alpha virt. eigenvalues -- 2.00069 2.00156 2.20165 2.20302 2.22756 Alpha virt. eigenvalues -- 2.22772 2.24380 2.42702 2.42846 2.49881 Alpha virt. eigenvalues -- 2.49967 2.50548 2.54477 2.73409 2.76096 Alpha virt. eigenvalues -- 2.76114 2.88414 2.88595 2.89589 2.89765 Alpha virt. eigenvalues -- 2.98741 3.09536 3.17985 3.18486 3.25198 Alpha virt. eigenvalues -- 3.25577 3.42268 3.45216 3.45348 3.47290 Alpha virt. eigenvalues -- 3.57045 3.58534 3.58722 3.62776 3.62879 Alpha virt. eigenvalues -- 3.80638 3.99503 4.10671 4.28884 4.29006 Alpha virt. eigenvalues -- 4.89377 4.89674 23.84314 23.84678 24.23035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932416 0.248787 0.248787 -0.022891 -0.022891 -0.022891 2 C 0.248787 4.933067 0.249179 -0.022974 -0.022974 0.412710 3 C 0.248787 0.249179 4.933067 0.412710 0.412710 -0.022974 4 H -0.022891 -0.022974 0.412710 0.597663 -0.037608 -0.008029 5 H -0.022891 -0.022974 0.412710 -0.037608 0.597663 0.003405 6 H -0.022891 0.412710 -0.022974 -0.008029 0.003405 0.597663 7 H -0.022891 0.412710 -0.022974 0.003405 -0.008029 -0.037608 8 H 0.412662 -0.022760 -0.022760 0.003339 -0.007867 0.003339 9 H 0.412662 -0.022760 -0.022760 -0.007867 0.003339 -0.007867 7 8 9 1 C -0.022891 0.412662 0.412662 2 C 0.412710 -0.022760 -0.022760 3 C -0.022974 -0.022760 -0.022760 4 H 0.003405 0.003339 -0.007867 5 H -0.008029 -0.007867 0.003339 6 H -0.037608 0.003339 -0.007867 7 H 0.597663 -0.007867 0.003339 8 H -0.007867 0.597151 -0.037591 9 H 0.003339 -0.037591 0.597151 Mulliken charges: 1 1 C -0.163749 2 C -0.164984 3 C -0.164984 4 H 0.082253 5 H 0.082253 6 H 0.082253 7 H 0.082253 8 H 0.082353 9 H 0.082353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000956 2 C -0.000478 3 C -0.000478 APT charges: 1 1 C 0.014311 2 C 0.017089 3 C 0.017089 4 H -0.008218 5 H -0.008218 6 H -0.008218 7 H -0.008218 8 H -0.007808 9 H -0.007808 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001306 2 C 0.000653 3 C 0.000653 Electronic spatial extent (au): = 156.8551 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0068 Z= -0.0000 Tot= 0.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9823 YY= -20.9549 ZZ= -18.6032 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8022 YY= -0.7748 ZZ= 1.5770 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1620 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1828 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.9930 YYYY= -91.2826 ZZZZ= -41.1499 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.3920 XXZZ= -19.9014 YYZZ= -19.9317 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.577005325140D+01 E-N=-4.242331090420D+02 KE= 1.173388416424D+02 Exact polarizability: 36.304 0.000 36.394 -0.000 0.000 31.994 Approx polarizability: 48.809 0.000 48.989 -0.000 0.000 43.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.001019708 -0.000000000 2 6 -0.000856987 0.000441164 -0.000000000 3 6 0.000856987 0.000441164 0.000000000 4 1 0.000081166 0.000069727 0.000004032 5 1 0.000081166 0.000069727 -0.000004032 6 1 -0.000081166 0.000069727 0.000004032 7 1 -0.000081166 0.000069727 -0.000004032 8 1 0.000000000 -0.000070765 0.000009522 9 1 -0.000000000 -0.000070765 -0.000009522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019708 RMS 0.000330766 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700531550 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.68D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000098 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933360966 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46860049D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.19D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.47D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.79D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.46D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16988 -10.16948 -10.16935 -0.85296 -0.59977 Alpha occ. eigenvalues -- -0.59924 -0.49667 -0.46951 -0.36677 -0.36626 Alpha occ. eigenvalues -- -0.29964 -0.29850 Alpha virt. eigenvalues -- 0.02062 0.02747 0.02760 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08006 0.08014 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14477 0.14492 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24191 0.24207 0.25081 0.25174 0.27967 Alpha virt. eigenvalues -- 0.28011 0.37562 0.39792 0.45926 0.46029 Alpha virt. eigenvalues -- 0.47641 0.47658 0.52071 0.57353 0.57456 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64818 0.64842 Alpha virt. eigenvalues -- 0.67493 0.67530 0.80032 0.91020 0.91055 Alpha virt. eigenvalues -- 0.91655 0.95082 0.95171 1.00382 1.12978 Alpha virt. eigenvalues -- 1.13030 1.13273 1.13339 1.19267 1.19275 Alpha virt. eigenvalues -- 1.25311 1.25336 1.37844 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79278 1.79296 1.79368 1.79776 1.79829 Alpha virt. eigenvalues -- 2.00069 2.00156 2.20165 2.20302 2.22756 Alpha virt. eigenvalues -- 2.22772 2.24380 2.42702 2.42846 2.49881 Alpha virt. eigenvalues -- 2.49967 2.50548 2.54477 2.73409 2.76098 Alpha virt. eigenvalues -- 2.76112 2.88414 2.88595 2.89587 2.89767 Alpha virt. eigenvalues -- 2.98741 3.09536 3.17984 3.18486 3.25199 Alpha virt. eigenvalues -- 3.25577 3.42268 3.45215 3.45350 3.47289 Alpha virt. eigenvalues -- 3.57045 3.58534 3.58721 3.62776 3.62879 Alpha virt. eigenvalues -- 3.80638 3.99503 4.10671 4.28884 4.29006 Alpha virt. eigenvalues -- 4.89379 4.89672 23.84315 23.84677 24.23035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932808 0.249180 0.248683 -0.022751 -0.022751 -0.023001 2 C 0.249180 4.933221 0.248891 -0.022797 -0.022797 0.412721 3 C 0.248683 0.248891 4.932517 0.412666 0.412666 -0.022950 4 H -0.022751 -0.022797 0.412666 0.597193 -0.037593 -0.007921 5 H -0.022751 -0.022797 0.412666 -0.037593 0.597193 0.003361 6 H -0.023001 0.412721 -0.022950 -0.007921 0.003361 0.597789 7 H -0.023001 0.412721 -0.022950 0.003361 -0.007921 -0.037612 8 H 0.412694 -0.022924 -0.022827 0.003323 -0.007828 0.003399 9 H 0.412694 -0.022924 -0.022827 -0.007828 0.003323 -0.008015 7 8 9 1 C -0.023001 0.412694 0.412694 2 C 0.412721 -0.022924 -0.022924 3 C -0.022950 -0.022827 -0.022827 4 H 0.003361 0.003323 -0.007828 5 H -0.007921 -0.007828 0.003323 6 H -0.037612 0.003399 -0.008015 7 H 0.597789 -0.008015 0.003399 8 H -0.008015 0.597495 -0.037602 9 H 0.003399 -0.037602 0.597495 Mulliken charges: 1 1 C -0.164556 2 C -0.165291 3 C -0.163870 4 H 0.082346 5 H 0.082346 6 H 0.082228 7 H 0.082228 8 H 0.082284 9 H 0.082284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000013 2 C -0.000835 3 C 0.000822 APT charges: 1 1 C 0.016171 2 C 0.017767 3 C 0.014551 4 H -0.007843 5 H -0.007843 6 H -0.008318 7 H -0.008318 8 H -0.008084 9 H -0.008084 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C 0.001131 3 C -0.001135 Electronic spatial extent (au): = 156.8551 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0068 Y= 0.0000 Z= -0.0000 Tot= 0.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6032 XY= -0.0137 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= -0.0137 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0156 YYY= 2.1776 ZZZ= -0.0000 XYY= -0.0052 XXY= -2.1776 XXZ= 0.0000 XZZ= -0.0031 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1476 YYYY= -91.1473 ZZZZ= -41.1499 XXXY= 0.0629 XXXZ= 0.0000 YYYX= 0.0820 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9166 YYZZ= -19.9165 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0151 N-N= 7.577005315503D+01 E-N=-4.242331090001D+02 KE= 1.173388416678D+02 Exact polarizability: 36.349 -0.045 36.349 0.000 -0.000 31.994 Approx polarizability: 48.899 -0.090 48.899 0.000 -0.000 43.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932809 0.000014627 -0.000000001 2 6 -0.000536218 -0.000854675 -0.000000002 3 6 -0.000534245 0.000840465 -0.000000002 4 1 -0.000024370 0.000080953 -0.000008961 5 1 -0.000024367 0.000080951 0.000008963 6 1 -0.000023595 -0.000081610 0.000007612 7 1 -0.000023598 -0.000081612 -0.000007610 8 1 0.000116792 0.000000452 0.000000128 9 1 0.000116792 0.000000448 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932809 RMS 0.000329783 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700531550 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.68D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000098 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933360966 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46860051D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.19D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.47D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.79D-05. 13 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.46D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 152 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16988 -10.16948 -10.16935 -0.85296 -0.59977 Alpha occ. eigenvalues -- -0.59924 -0.49667 -0.46951 -0.36677 -0.36626 Alpha occ. eigenvalues -- -0.29964 -0.29850 Alpha virt. eigenvalues -- 0.02062 0.02747 0.02760 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08006 0.08014 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14477 0.14492 0.15802 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24191 0.24207 0.25081 0.25174 0.27967 Alpha virt. eigenvalues -- 0.28011 0.37562 0.39792 0.45926 0.46029 Alpha virt. eigenvalues -- 0.47641 0.47658 0.52071 0.57353 0.57456 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64818 0.64842 Alpha virt. eigenvalues -- 0.67493 0.67530 0.80032 0.91020 0.91055 Alpha virt. eigenvalues -- 0.91655 0.95082 0.95171 1.00382 1.12978 Alpha virt. eigenvalues -- 1.13030 1.13273 1.13339 1.19267 1.19275 Alpha virt. eigenvalues -- 1.25311 1.25336 1.37844 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79278 1.79296 1.79368 1.79776 1.79829 Alpha virt. eigenvalues -- 2.00069 2.00156 2.20165 2.20302 2.22756 Alpha virt. eigenvalues -- 2.22772 2.24380 2.42702 2.42846 2.49881 Alpha virt. eigenvalues -- 2.49967 2.50548 2.54477 2.73409 2.76098 Alpha virt. eigenvalues -- 2.76112 2.88414 2.88595 2.89587 2.89767 Alpha virt. eigenvalues -- 2.98741 3.09536 3.17984 3.18486 3.25199 Alpha virt. eigenvalues -- 3.25577 3.42268 3.45215 3.45350 3.47289 Alpha virt. eigenvalues -- 3.57045 3.58534 3.58721 3.62776 3.62879 Alpha virt. eigenvalues -- 3.80638 3.99503 4.10671 4.28884 4.29006 Alpha virt. eigenvalues -- 4.89379 4.89672 23.84315 23.84677 24.23035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932808 0.248683 0.249180 -0.023001 -0.023001 -0.022751 2 C 0.248683 4.932517 0.248891 -0.022950 -0.022950 0.412666 3 C 0.249180 0.248891 4.933221 0.412721 0.412721 -0.022797 4 H -0.023001 -0.022950 0.412721 0.597789 -0.037612 -0.007921 5 H -0.023001 -0.022950 0.412721 -0.037612 0.597789 0.003361 6 H -0.022751 0.412666 -0.022797 -0.007921 0.003361 0.597193 7 H -0.022751 0.412666 -0.022797 0.003361 -0.007921 -0.037593 8 H 0.412694 -0.022827 -0.022924 0.003399 -0.008015 0.003323 9 H 0.412694 -0.022827 -0.022924 -0.008015 0.003399 -0.007828 7 8 9 1 C -0.022751 0.412694 0.412694 2 C 0.412666 -0.022827 -0.022827 3 C -0.022797 -0.022924 -0.022924 4 H 0.003361 0.003399 -0.008015 5 H -0.007921 -0.008015 0.003399 6 H -0.037593 0.003323 -0.007828 7 H 0.597193 -0.007828 0.003323 8 H -0.007828 0.597495 -0.037602 9 H 0.003323 -0.037602 0.597495 Mulliken charges: 1 1 C -0.164556 2 C -0.163870 3 C -0.165291 4 H 0.082228 5 H 0.082228 6 H 0.082346 7 H 0.082346 8 H 0.082284 9 H 0.082284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000013 2 C 0.000822 3 C -0.000835 APT charges: 1 1 C 0.016171 2 C 0.014551 3 C 0.017767 4 H -0.008318 5 H -0.008318 6 H -0.007843 7 H -0.007843 8 H -0.008084 9 H -0.008084 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C -0.001135 3 C 0.001131 Electronic spatial extent (au): = 156.8551 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0068 Y= 0.0000 Z= 0.0000 Tot= 0.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6032 XY= 0.0137 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= 0.0137 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0156 YYY= 2.1776 ZZZ= 0.0000 XYY= 0.0052 XXY= -2.1776 XXZ= -0.0000 XZZ= 0.0031 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1476 YYYY= -91.1473 ZZZZ= -41.1499 XXXY= -0.0629 XXXZ= 0.0000 YYYX= -0.0820 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3824 XXZZ= -19.9166 YYZZ= -19.9165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0151 N-N= 7.577005315503D+01 E-N=-4.242331090001D+02 KE= 1.173388416678D+02 Exact polarizability: 36.349 0.045 36.349 0.000 0.000 31.994 Approx polarizability: 48.899 0.090 48.899 0.000 0.000 43.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000932809 0.000014627 0.000000001 2 6 0.000534245 0.000840465 0.000000002 3 6 0.000536218 -0.000854675 0.000000002 4 1 0.000023598 -0.000081612 0.000007610 5 1 0.000023595 -0.000081610 -0.000007612 6 1 0.000024367 0.000080951 -0.000008963 7 1 0.000024370 0.000080953 0.000008961 8 1 -0.000116792 0.000000448 0.000000126 9 1 -0.000116792 0.000000452 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932809 RMS 0.000329783 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698679398 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.69D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000591 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933358638 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48531757D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.84D+00 4.51D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.19D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 5.00D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.27D-08 5.90D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.17D-11 1.46D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.66D-14 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16993 -10.16948 -10.16932 -0.85296 -0.59972 Alpha occ. eigenvalues -- -0.59928 -0.49667 -0.46951 -0.36660 -0.36642 Alpha occ. eigenvalues -- -0.29977 -0.29838 Alpha virt. eigenvalues -- 0.02062 0.02746 0.02761 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08002 0.08018 0.08601 0.08615 0.10214 Alpha virt. eigenvalues -- 0.14472 0.14497 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24139 0.24259 0.25095 0.25160 0.27971 Alpha virt. eigenvalues -- 0.28005 0.37562 0.39792 0.45969 0.45986 Alpha virt. eigenvalues -- 0.47529 0.47771 0.52071 0.57381 0.57428 Alpha virt. eigenvalues -- 0.58815 0.59694 0.62893 0.64743 0.64917 Alpha virt. eigenvalues -- 0.67498 0.67524 0.80031 0.91009 0.91066 Alpha virt. eigenvalues -- 0.91642 0.94993 0.95269 1.00384 1.12784 Alpha virt. eigenvalues -- 1.13223 1.13261 1.13355 1.19269 1.19273 Alpha virt. eigenvalues -- 1.25315 1.25332 1.37844 1.41067 1.65772 Alpha virt. eigenvalues -- 1.79065 1.79289 1.79579 1.79646 1.79968 Alpha virt. eigenvalues -- 2.00100 2.00119 2.20166 2.20304 2.22701 Alpha virt. eigenvalues -- 2.22829 2.24378 2.42669 2.42871 2.49776 Alpha virt. eigenvalues -- 2.50067 2.50549 2.54470 2.73411 2.76047 Alpha virt. eigenvalues -- 2.76161 2.87947 2.89061 2.89599 2.89765 Alpha virt. eigenvalues -- 2.98737 3.09541 3.18218 3.18251 3.25206 Alpha virt. eigenvalues -- 3.25569 3.42272 3.45127 3.45416 3.47316 Alpha virt. eigenvalues -- 3.57042 3.58572 3.58683 3.62796 3.62854 Alpha virt. eigenvalues -- 3.80636 3.99505 4.10670 4.28765 4.29125 Alpha virt. eigenvalues -- 4.89384 4.89660 23.84448 23.84541 24.23032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934293 0.248101 0.248101 -0.022503 -0.022503 -0.022503 2 C 0.248101 4.932202 0.250493 -0.023331 -0.023331 0.412817 3 C 0.248101 0.250493 4.932202 0.412817 0.412817 -0.023331 4 H -0.022503 -0.023331 0.412817 0.597564 -0.037623 -0.007981 5 H -0.022503 -0.023331 0.412817 -0.037623 0.597564 0.003387 6 H -0.022503 0.412817 -0.023331 -0.007981 0.003387 0.597564 7 H -0.022503 0.412817 -0.023331 0.003387 -0.007981 -0.037623 8 H 0.412433 -0.022785 -0.022785 0.003348 -0.007891 0.003348 9 H 0.412433 -0.022785 -0.022785 -0.007891 0.003348 -0.007891 7 8 9 1 C -0.022503 0.412433 0.412433 2 C 0.412817 -0.022785 -0.022785 3 C -0.023331 -0.022785 -0.022785 4 H 0.003387 0.003348 -0.007891 5 H -0.007981 -0.007891 0.003348 6 H -0.037623 0.003348 -0.007891 7 H 0.597564 -0.007891 0.003348 8 H -0.007891 0.597338 -0.037561 9 H 0.003348 -0.037561 0.597338 Mulliken charges: 1 1 C -0.165348 2 C -0.164198 3 C -0.164198 4 H 0.082213 5 H 0.082213 6 H 0.082213 7 H 0.082213 8 H 0.082447 9 H 0.082447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000455 2 C 0.000227 3 C 0.000227 APT charges: 1 1 C 0.018509 2 C 0.014981 3 C 0.014981 4 H -0.008139 5 H -0.008139 6 H -0.008139 7 H -0.008139 8 H -0.007959 9 H -0.007959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002591 2 C -0.001296 3 C -0.001296 Electronic spatial extent (au): = 156.8553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0049 Z= -0.0000 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9967 YY= -20.9407 ZZ= -18.6033 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8165 YY= -0.7604 ZZ= 1.5769 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1775 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1774 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0067 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2411 YYYY= -91.1250 ZZZZ= -41.1504 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3475 XXZZ= -19.9418 YYZZ= -19.8916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.576986793985D+01 E-N=-4.242326575011D+02 KE= 1.173387524636D+02 Exact polarizability: 36.360 -0.000 36.339 0.000 0.000 31.994 Approx polarizability: 48.936 -0.000 48.863 0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000201265 -0.000000000 2 6 0.000509384 -0.000708212 0.000000000 3 6 -0.000509384 -0.000708212 -0.000000000 4 1 0.000174349 0.000306371 -0.000012435 5 1 0.000174349 0.000306371 0.000012435 6 1 -0.000174349 0.000306371 -0.000012435 7 1 -0.000174349 0.000306371 0.000012435 8 1 0.000000000 -0.000005163 -0.000012683 9 1 -0.000000000 -0.000005163 0.000012683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708212 RMS 0.000276259 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698680774 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.69D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000591 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933358609 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48183431D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.84D+00 4.51D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.19D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 5.00D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.27D-08 5.85D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.17D-11 1.47D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.66D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16991 -10.16954 -10.16927 -0.85296 -0.59972 Alpha occ. eigenvalues -- -0.59928 -0.49667 -0.46951 -0.36659 -0.36643 Alpha occ. eigenvalues -- -0.29977 -0.29838 Alpha virt. eigenvalues -- 0.02062 0.02746 0.02761 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08002 0.08018 0.08601 0.08615 0.10214 Alpha virt. eigenvalues -- 0.14472 0.14497 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24140 0.24259 0.25095 0.25161 0.27971 Alpha virt. eigenvalues -- 0.28005 0.37562 0.39792 0.45969 0.45986 Alpha virt. eigenvalues -- 0.47529 0.47770 0.52071 0.57381 0.57428 Alpha virt. eigenvalues -- 0.58815 0.59694 0.62893 0.64744 0.64916 Alpha virt. eigenvalues -- 0.67499 0.67524 0.80031 0.91009 0.91066 Alpha virt. eigenvalues -- 0.91640 0.95009 0.95254 1.00384 1.12785 Alpha virt. eigenvalues -- 1.13221 1.13258 1.13358 1.19268 1.19274 Alpha virt. eigenvalues -- 1.25315 1.25333 1.37844 1.41067 1.65772 Alpha virt. eigenvalues -- 1.79066 1.79277 1.79578 1.79671 1.79954 Alpha virt. eigenvalues -- 2.00102 2.00117 2.20166 2.20304 2.22700 Alpha virt. eigenvalues -- 2.22830 2.24378 2.42676 2.42864 2.49779 Alpha virt. eigenvalues -- 2.50064 2.50549 2.54470 2.73411 2.76046 Alpha virt. eigenvalues -- 2.76162 2.87941 2.89068 2.89599 2.89765 Alpha virt. eigenvalues -- 2.98737 3.09540 3.18221 3.18249 3.25206 Alpha virt. eigenvalues -- 3.25569 3.42272 3.45106 3.45442 3.47312 Alpha virt. eigenvalues -- 3.57042 3.58573 3.58682 3.62799 3.62851 Alpha virt. eigenvalues -- 3.80636 3.99505 4.10670 4.28766 4.29124 Alpha virt. eigenvalues -- 4.89387 4.89657 23.84448 23.84540 24.23032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931440 0.249722 0.249722 -0.023247 -0.023247 -0.023247 2 C 0.249722 4.933627 0.247252 -0.022411 -0.022411 0.412561 3 C 0.249722 0.247252 4.933627 0.412561 0.412561 -0.022411 4 H -0.023247 -0.022411 0.412561 0.597409 -0.037583 -0.007863 5 H -0.023247 -0.022411 0.412561 -0.037583 0.597409 0.003335 6 H -0.023247 0.412561 -0.022411 -0.007863 0.003335 0.597409 7 H -0.023247 0.412561 -0.022411 0.003335 -0.007863 -0.037583 8 H 0.412945 -0.022962 -0.022962 0.003374 -0.007950 0.003374 9 H 0.412945 -0.022962 -0.022962 -0.007950 0.003374 -0.007950 7 8 9 1 C -0.023247 0.412945 0.412945 2 C 0.412561 -0.022962 -0.022962 3 C -0.022411 -0.022962 -0.022962 4 H 0.003335 0.003374 -0.007950 5 H -0.007863 -0.007950 0.003374 6 H -0.037583 0.003374 -0.007950 7 H 0.597409 -0.007950 0.003374 8 H -0.007950 0.597648 -0.037642 9 H 0.003374 -0.037642 0.597648 Mulliken charges: 1 1 C -0.163786 2 C -0.164979 3 C -0.164979 4 H 0.082374 5 H 0.082374 6 H 0.082374 7 H 0.082374 8 H 0.082125 9 H 0.082125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000464 2 C -0.000232 3 C -0.000232 APT charges: 1 1 C 0.013842 2 C 0.017314 3 C 0.017314 4 H -0.008015 5 H -0.008015 6 H -0.008015 7 H -0.008015 8 H -0.008205 9 H -0.008205 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002568 2 C 0.001284 3 C 0.001284 Electronic spatial extent (au): = 156.8553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0049 Z= 0.0000 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9409 YY= -20.9965 ZZ= -18.6033 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7607 YY= -0.8163 ZZ= 1.5769 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1773 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0069 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.0557 YYYY= -91.1694 ZZZZ= -41.1504 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4180 XXZZ= -19.8919 YYZZ= -19.9415 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.576986807737D+01 E-N=-4.242326578978D+02 KE= 1.173387523818D+02 Exact polarizability: 36.340 0.000 36.359 -0.000 0.000 31.994 Approx polarizability: 48.863 0.000 48.936 -0.000 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000196020 0.000000000 2 6 -0.000532341 0.000698780 -0.000000000 3 6 0.000532341 0.000698780 0.000000000 4 1 -0.000183509 -0.000302988 0.000000243 5 1 -0.000183509 -0.000302987 -0.000000244 6 1 0.000183509 -0.000302987 0.000000244 7 1 0.000183509 -0.000302988 -0.000000243 8 1 -0.000000000 0.000005205 0.000012739 9 1 0.000000000 0.000005205 -0.000012739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698780 RMS 0.000277827 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698679906 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.69D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000592 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933358622 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46879304D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.19D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.48D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.87D-05. 13 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 152 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16992 -10.16951 -10.16929 -0.85296 -0.59972 Alpha occ. eigenvalues -- -0.59928 -0.49667 -0.46951 -0.36660 -0.36642 Alpha occ. eigenvalues -- -0.29977 -0.29838 Alpha virt. eigenvalues -- 0.02062 0.02746 0.02761 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08002 0.08018 0.08601 0.08615 0.10214 Alpha virt. eigenvalues -- 0.14472 0.14497 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24139 0.24259 0.25095 0.25160 0.27971 Alpha virt. eigenvalues -- 0.28005 0.37562 0.39792 0.45969 0.45986 Alpha virt. eigenvalues -- 0.47529 0.47770 0.52071 0.57381 0.57428 Alpha virt. eigenvalues -- 0.58815 0.59694 0.62893 0.64743 0.64917 Alpha virt. eigenvalues -- 0.67498 0.67524 0.80031 0.91009 0.91066 Alpha virt. eigenvalues -- 0.91641 0.95000 0.95262 1.00384 1.12784 Alpha virt. eigenvalues -- 1.13222 1.13260 1.13357 1.19269 1.19273 Alpha virt. eigenvalues -- 1.25315 1.25333 1.37844 1.41067 1.65772 Alpha virt. eigenvalues -- 1.79066 1.79283 1.79579 1.79658 1.79961 Alpha virt. eigenvalues -- 2.00101 2.00118 2.20166 2.20304 2.22700 Alpha virt. eigenvalues -- 2.22829 2.24378 2.42672 2.42868 2.49777 Alpha virt. eigenvalues -- 2.50065 2.50549 2.54470 2.73411 2.76046 Alpha virt. eigenvalues -- 2.76162 2.87944 2.89064 2.89599 2.89765 Alpha virt. eigenvalues -- 2.98737 3.09540 3.18219 3.18250 3.25206 Alpha virt. eigenvalues -- 3.25569 3.42272 3.45116 3.45429 3.47314 Alpha virt. eigenvalues -- 3.57042 3.58572 3.58682 3.62797 3.62853 Alpha virt. eigenvalues -- 3.80636 3.99505 4.10670 4.28766 4.29124 Alpha virt. eigenvalues -- 4.89386 4.89659 23.84448 23.84540 24.23032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932863 0.247508 0.250316 -0.023189 -0.023189 -0.022556 2 C 0.247508 4.934151 0.248873 -0.022709 -0.022709 0.412467 3 C 0.250316 0.248873 4.931682 0.412910 0.412910 -0.023036 4 H -0.023189 -0.022709 0.412910 0.597623 -0.037637 -0.007921 5 H -0.023189 -0.022709 0.412910 -0.037637 0.597623 0.003361 6 H -0.022556 0.412467 -0.023036 -0.007921 0.003361 0.597354 7 H -0.022556 0.412467 -0.023036 0.003361 -0.007921 -0.037567 8 H 0.412690 -0.022394 -0.023355 0.003383 -0.007972 0.003339 9 H 0.412690 -0.022394 -0.023355 -0.007972 0.003383 -0.007870 7 8 9 1 C -0.022556 0.412690 0.412690 2 C 0.412467 -0.022394 -0.022394 3 C -0.023036 -0.023355 -0.023355 4 H 0.003361 0.003383 -0.007972 5 H -0.007921 -0.007972 0.003383 6 H -0.037567 0.003339 -0.007870 7 H 0.597354 -0.007870 0.003339 8 H -0.007870 0.597490 -0.037603 9 H 0.003339 -0.037603 0.597490 Mulliken charges: 1 1 C -0.164576 2 C -0.165260 3 C -0.163908 4 H 0.082151 5 H 0.082151 6 H 0.082429 7 H 0.082429 8 H 0.082292 9 H 0.082292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C -0.000402 3 C 0.000394 APT charges: 1 1 C 0.016151 2 C 0.018180 3 C 0.014139 4 H -0.008185 5 H -0.008185 6 H -0.007972 7 H -0.007972 8 H -0.008079 9 H -0.008079 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000006 2 C 0.002236 3 C -0.002230 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0049 Y= -0.0000 Z= -0.0000 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9688 ZZ= -18.6033 XY= 0.0279 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7884 YY= -0.7885 ZZ= 1.5769 XY= 0.0279 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1772 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1775 XXZ= 0.0000 XZZ= 0.0068 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1476 YYYY= -91.1484 ZZZZ= -41.1504 XXXY= -0.0065 XXXZ= 0.0000 YYYX= 0.0640 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3825 XXZZ= -19.9166 YYZZ= -19.9168 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0250 N-N= 7.576986799063D+01 E-N=-4.242326579447D+02 KE= 1.173387525109D+02 Exact polarizability: 36.349 -0.010 36.349 0.000 -0.000 31.994 Approx polarizability: 48.899 -0.036 48.900 -0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004491 0.000019174 -0.000000000 2 6 0.000100791 -0.000526778 -0.000000000 3 6 0.000103356 0.000515119 -0.000000000 4 1 -0.000099674 -0.000177796 -0.000013519 5 1 -0.000099674 -0.000177796 0.000013519 6 1 -0.000096602 0.000179921 0.000008512 7 1 -0.000096602 0.000179920 -0.000008512 8 1 -0.000408043 -0.000005882 0.000007218 9 1 -0.000408043 -0.000005882 -0.000007218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004491 RMS 0.000277104 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698679906 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.69D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000592 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933358622 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46879305D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.19D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.48D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.87D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16992 -10.16951 -10.16929 -0.85296 -0.59972 Alpha occ. eigenvalues -- -0.59928 -0.49667 -0.46951 -0.36660 -0.36642 Alpha occ. eigenvalues -- -0.29977 -0.29838 Alpha virt. eigenvalues -- 0.02062 0.02746 0.02761 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08002 0.08018 0.08601 0.08615 0.10214 Alpha virt. eigenvalues -- 0.14472 0.14497 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24139 0.24259 0.25095 0.25160 0.27971 Alpha virt. eigenvalues -- 0.28005 0.37562 0.39792 0.45969 0.45986 Alpha virt. eigenvalues -- 0.47529 0.47770 0.52071 0.57381 0.57428 Alpha virt. eigenvalues -- 0.58815 0.59694 0.62893 0.64743 0.64917 Alpha virt. eigenvalues -- 0.67498 0.67524 0.80031 0.91009 0.91066 Alpha virt. eigenvalues -- 0.91641 0.95000 0.95262 1.00384 1.12784 Alpha virt. eigenvalues -- 1.13222 1.13260 1.13357 1.19269 1.19273 Alpha virt. eigenvalues -- 1.25315 1.25333 1.37844 1.41067 1.65772 Alpha virt. eigenvalues -- 1.79066 1.79283 1.79579 1.79658 1.79961 Alpha virt. eigenvalues -- 2.00101 2.00118 2.20166 2.20304 2.22700 Alpha virt. eigenvalues -- 2.22829 2.24378 2.42672 2.42868 2.49777 Alpha virt. eigenvalues -- 2.50065 2.50549 2.54470 2.73411 2.76046 Alpha virt. eigenvalues -- 2.76162 2.87944 2.89064 2.89599 2.89765 Alpha virt. eigenvalues -- 2.98737 3.09540 3.18219 3.18250 3.25206 Alpha virt. eigenvalues -- 3.25569 3.42272 3.45116 3.45429 3.47314 Alpha virt. eigenvalues -- 3.57042 3.58572 3.58682 3.62797 3.62853 Alpha virt. eigenvalues -- 3.80636 3.99505 4.10670 4.28766 4.29124 Alpha virt. eigenvalues -- 4.89386 4.89659 23.84448 23.84540 24.23032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932863 0.250316 0.247508 -0.022556 -0.022556 -0.023189 2 C 0.250316 4.931682 0.248873 -0.023036 -0.023036 0.412910 3 C 0.247508 0.248873 4.934151 0.412467 0.412467 -0.022709 4 H -0.022556 -0.023036 0.412467 0.597354 -0.037567 -0.007921 5 H -0.022556 -0.023036 0.412467 -0.037567 0.597354 0.003361 6 H -0.023189 0.412910 -0.022709 -0.007921 0.003361 0.597623 7 H -0.023189 0.412910 -0.022709 0.003361 -0.007921 -0.037637 8 H 0.412690 -0.023355 -0.022394 0.003339 -0.007870 0.003383 9 H 0.412690 -0.023355 -0.022394 -0.007870 0.003339 -0.007972 7 8 9 1 C -0.023189 0.412690 0.412690 2 C 0.412910 -0.023355 -0.023355 3 C -0.022709 -0.022394 -0.022394 4 H 0.003361 0.003339 -0.007870 5 H -0.007921 -0.007870 0.003339 6 H -0.037637 0.003383 -0.007972 7 H 0.597623 -0.007972 0.003383 8 H -0.007972 0.597490 -0.037603 9 H 0.003383 -0.037603 0.597490 Mulliken charges: 1 1 C -0.164576 2 C -0.163908 3 C -0.165260 4 H 0.082429 5 H 0.082429 6 H 0.082151 7 H 0.082151 8 H 0.082292 9 H 0.082292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C 0.000394 3 C -0.000402 APT charges: 1 1 C 0.016151 2 C 0.014139 3 C 0.018180 4 H -0.007972 5 H -0.007972 6 H -0.008185 7 H -0.008185 8 H -0.008079 9 H -0.008079 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000006 2 C -0.002230 3 C 0.002236 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0049 Y= -0.0000 Z= 0.0000 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9688 ZZ= -18.6033 XY= -0.0279 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7884 YY= -0.7885 ZZ= 1.5769 XY= -0.0279 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1772 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1775 XXZ= -0.0000 XZZ= -0.0068 YZZ= -0.0001 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1476 YYYY= -91.1484 ZZZZ= -41.1504 XXXY= 0.0065 XXXZ= 0.0000 YYYX= -0.0640 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.3825 XXZZ= -19.9166 YYZZ= -19.9168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0250 N-N= 7.576986799063D+01 E-N=-4.242326579447D+02 KE= 1.173387525109D+02 Exact polarizability: 36.349 0.010 36.349 -0.000 0.000 31.994 Approx polarizability: 48.899 0.036 48.900 -0.000 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004491 0.000019174 0.000000000 2 6 -0.000103355 0.000515119 0.000000000 3 6 -0.000100791 -0.000526778 0.000000000 4 1 0.000096602 0.000179920 0.000008512 5 1 0.000096602 0.000179921 -0.000008512 6 1 0.000099674 -0.000177796 -0.000013519 7 1 0.000099674 -0.000177796 0.000013519 8 1 0.000408043 -0.000005882 0.000007218 9 1 0.000408043 -0.000005882 -0.000007218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004491 RMS 0.000277104 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698576450 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000276 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933358073 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.47578822D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.09D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.83D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.59D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.34D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.00D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.31D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10213 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18913 0.19090 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25127 0.25127 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39792 0.45978 0.45978 Alpha virt. eigenvalues -- 0.47648 0.47648 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59693 0.62893 0.64828 0.64828 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80031 0.91037 0.91037 Alpha virt. eigenvalues -- 0.91653 0.95125 0.95125 1.00387 1.13001 Alpha virt. eigenvalues -- 1.13001 1.13306 1.13306 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25324 1.25324 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79302 1.79321 1.79321 1.79801 1.79801 Alpha virt. eigenvalues -- 2.00111 2.00111 2.20160 2.20303 2.22765 Alpha virt. eigenvalues -- 2.22765 2.24378 2.42771 2.42771 2.49922 Alpha virt. eigenvalues -- 2.49922 2.50548 2.54470 2.73414 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88498 2.88498 2.89677 2.89677 Alpha virt. eigenvalues -- 2.98737 3.09545 3.18238 3.18238 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42268 3.45286 3.45286 3.47289 Alpha virt. eigenvalues -- 3.57045 3.58626 3.58626 3.62824 3.62824 Alpha virt. eigenvalues -- 3.80638 3.99505 4.10673 4.28944 4.28944 Alpha virt. eigenvalues -- 4.89519 4.89519 23.84494 23.84494 24.23033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932832 0.248928 0.248929 -0.022794 -0.022794 -0.022956 2 C 0.248928 4.932884 0.248890 -0.022954 -0.022954 0.412691 3 C 0.248929 0.248890 4.932882 0.412691 0.412691 -0.022792 4 H -0.022794 -0.022954 0.412691 0.597488 -0.037603 -0.007921 5 H -0.022794 -0.022954 0.412691 -0.037603 0.597488 0.003361 6 H -0.022956 0.412691 -0.022792 -0.007921 0.003361 0.597488 7 H -0.022956 0.412691 -0.022792 0.003361 -0.007921 -0.037603 8 H 0.412691 -0.022794 -0.022956 0.003361 -0.007921 0.003361 9 H 0.412691 -0.022794 -0.022956 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.022956 0.412691 0.412691 2 C 0.412691 -0.022794 -0.022794 3 C -0.022792 -0.022956 -0.022956 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037603 0.003361 -0.007921 7 H 0.597488 -0.007921 0.003361 8 H -0.007921 0.597492 -0.037602 9 H 0.003361 -0.037602 0.597492 Mulliken charges: 1 1 C -0.164572 2 C -0.164587 3 C -0.164587 4 H 0.082292 5 H 0.082292 6 H 0.082292 7 H 0.082292 8 H 0.082289 9 H 0.082289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016166 2 C 0.016157 3 C 0.016157 4 H -0.008079 5 H -0.008079 6 H -0.008079 7 H -0.008079 8 H -0.008082 9 H -0.008082 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000002 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9687 ZZ= -18.6033 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0368 YYY= 2.1774 ZZZ= 0.0000 XYY= 0.0368 XXY= -2.1774 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1479 YYYY= -91.1477 ZZZZ= -41.1503 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.576985764496D+01 E-N=-4.242326475365D+02 KE= 1.173387577629D+02 Exact polarizability: 36.350 0.000 36.349 -0.000 0.000 31.994 Approx polarizability: 48.900 0.000 48.899 -0.000 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962431 0.000009642 -0.000000001 2 6 -0.000486460 0.000828710 0.000000000 3 6 -0.000475859 -0.000838031 0.000000000 4 1 0.000141004 0.000249838 -0.000003965 5 1 0.000141004 0.000249838 0.000003965 6 1 0.000146185 -0.000247623 -0.000003997 7 1 0.000146185 -0.000247622 0.000003997 8 1 -0.000287246 -0.000002376 0.000003289 9 1 -0.000287246 -0.000002376 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962431 RMS 0.000348202 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698576623 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000276 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933358073 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.47582445D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.09D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.83D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.59D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.34D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.00D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.31D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16987 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10213 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18913 0.19090 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25127 0.25127 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39792 0.45978 0.45978 Alpha virt. eigenvalues -- 0.47648 0.47648 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59693 0.62893 0.64828 0.64828 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80031 0.91037 0.91037 Alpha virt. eigenvalues -- 0.91653 0.95125 0.95125 1.00387 1.13001 Alpha virt. eigenvalues -- 1.13001 1.13306 1.13306 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25324 1.25324 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79302 1.79321 1.79321 1.79801 1.79801 Alpha virt. eigenvalues -- 2.00111 2.00111 2.20160 2.20303 2.22765 Alpha virt. eigenvalues -- 2.22765 2.24378 2.42771 2.42771 2.49922 Alpha virt. eigenvalues -- 2.49922 2.50548 2.54470 2.73414 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88498 2.88498 2.89677 2.89677 Alpha virt. eigenvalues -- 2.98737 3.09545 3.18238 3.18238 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42268 3.45286 3.45286 3.47289 Alpha virt. eigenvalues -- 3.57045 3.58626 3.58626 3.62824 3.62824 Alpha virt. eigenvalues -- 3.80638 3.99505 4.10673 4.28944 4.28944 Alpha virt. eigenvalues -- 4.89519 4.89519 23.84494 23.84494 24.23033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932832 0.248929 0.248928 -0.022956 -0.022956 -0.022794 2 C 0.248929 4.932882 0.248890 -0.022792 -0.022792 0.412691 3 C 0.248928 0.248890 4.932884 0.412691 0.412691 -0.022954 4 H -0.022956 -0.022792 0.412691 0.597488 -0.037603 -0.007921 5 H -0.022956 -0.022792 0.412691 -0.037603 0.597488 0.003361 6 H -0.022794 0.412691 -0.022954 -0.007921 0.003361 0.597488 7 H -0.022794 0.412691 -0.022954 0.003361 -0.007921 -0.037603 8 H 0.412691 -0.022956 -0.022794 0.003361 -0.007921 0.003361 9 H 0.412691 -0.022956 -0.022794 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.022794 0.412691 0.412691 2 C 0.412691 -0.022956 -0.022956 3 C -0.022954 -0.022794 -0.022794 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037603 0.003361 -0.007921 7 H 0.597488 -0.007921 0.003361 8 H -0.007921 0.597492 -0.037602 9 H 0.003361 -0.037602 0.597492 Mulliken charges: 1 1 C -0.164572 2 C -0.164587 3 C -0.164587 4 H 0.082292 5 H 0.082292 6 H 0.082292 7 H 0.082292 8 H 0.082289 9 H 0.082289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016166 2 C 0.016157 3 C 0.016157 4 H -0.008079 5 H -0.008079 6 H -0.008079 7 H -0.008079 8 H -0.008082 9 H -0.008082 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000002 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9687 ZZ= -18.6033 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0368 YYY= 2.1774 ZZZ= -0.0000 XYY= -0.0368 XXY= -2.1774 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1479 YYYY= -91.1477 ZZZZ= -41.1503 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.576985766229D+01 E-N=-4.242326475728D+02 KE= 1.173387577652D+02 Exact polarizability: 36.350 -0.000 36.349 -0.000 -0.000 31.994 Approx polarizability: 48.900 -0.000 48.899 -0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962431 0.000009642 0.000000001 2 6 0.000475859 -0.000838031 -0.000000000 3 6 0.000486460 0.000828710 -0.000000000 4 1 -0.000146185 -0.000247622 -0.000003997 5 1 -0.000146185 -0.000247623 0.000003997 6 1 -0.000141004 0.000249838 -0.000003965 7 1 -0.000141004 0.000249838 0.000003965 8 1 0.000287246 -0.000002376 0.000003289 9 1 0.000287246 -0.000002376 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962431 RMS 0.000348202 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698689833 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933357151 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48346144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36652 -0.36652 Alpha occ. eigenvalues -- -0.29906 -0.29906 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10213 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18921 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25127 0.25127 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39793 0.45973 0.45973 Alpha virt. eigenvalues -- 0.47656 0.47656 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64829 0.64829 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80027 0.91037 0.91037 Alpha virt. eigenvalues -- 0.91661 0.95124 0.95124 1.00382 1.12910 Alpha virt. eigenvalues -- 1.12910 1.13399 1.13399 1.19272 1.19272 Alpha virt. eigenvalues -- 1.25324 1.25324 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79257 1.79257 1.79300 1.79864 1.79864 Alpha virt. eigenvalues -- 2.00113 2.00113 2.20167 2.20301 2.22762 Alpha virt. eigenvalues -- 2.22762 2.24376 2.42768 2.42768 2.49927 Alpha virt. eigenvalues -- 2.49927 2.50550 2.54471 2.73415 2.76099 Alpha virt. eigenvalues -- 2.76099 2.88504 2.88504 2.89685 2.89685 Alpha virt. eigenvalues -- 2.98735 3.09535 3.18235 3.18235 3.25390 Alpha virt. eigenvalues -- 3.25390 3.42269 3.45282 3.45282 3.47276 Alpha virt. eigenvalues -- 3.57056 3.58628 3.58628 3.62826 3.62826 Alpha virt. eigenvalues -- 3.80639 3.99505 4.10671 4.28941 4.28941 Alpha virt. eigenvalues -- 4.89524 4.89524 23.84494 23.84494 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932859 0.248916 0.248916 -0.022628 -0.023121 -0.023121 2 C 0.248916 4.932909 0.248877 -0.023119 -0.022627 0.412689 3 C 0.248916 0.248877 4.932909 0.412689 0.412689 -0.022627 4 H -0.022628 -0.023119 0.412689 0.597489 -0.037601 -0.007921 5 H -0.023121 -0.022627 0.412689 -0.037601 0.597489 0.003338 6 H -0.023121 0.412689 -0.022627 -0.007921 0.003338 0.597489 7 H -0.022628 0.412689 -0.023119 0.003384 -0.007921 -0.037601 8 H 0.412689 -0.023121 -0.022629 0.003338 -0.007921 0.003384 9 H 0.412689 -0.022629 -0.023121 -0.007921 0.003384 -0.007921 7 8 9 1 C -0.022628 0.412689 0.412689 2 C 0.412689 -0.023121 -0.022629 3 C -0.023119 -0.022629 -0.023121 4 H 0.003384 0.003338 -0.007921 5 H -0.007921 -0.007921 0.003384 6 H -0.037601 0.003384 -0.007921 7 H 0.597489 -0.007921 0.003338 8 H -0.007921 0.597493 -0.037601 9 H 0.003338 -0.037601 0.597493 Mulliken charges: 1 1 C -0.164570 2 C -0.164585 3 C -0.164585 4 H 0.082291 5 H 0.082291 6 H 0.082291 7 H 0.082291 8 H 0.082288 9 H 0.082288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016163 2 C 0.016154 3 C 0.016154 4 H -0.008078 5 H -0.008077 6 H -0.008077 7 H -0.008078 8 H -0.008080 9 H -0.008080 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1773 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1774 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1478 YYYY= -91.1476 ZZZZ= -41.1504 XXXY= -0.0000 XXXZ= -0.0499 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= -0.0000 YYXZ= 0.0499 ZZXY= 0.0000 N-N= 7.576986898331D+01 E-N=-4.242326824989D+02 KE= 1.173387613224D+02 Exact polarizability: 36.349 -0.000 36.349 -0.000 -0.000 31.994 Approx polarizability: 48.899 -0.000 48.899 0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000007672 0.000000000 2 6 -0.000003596 -0.000003679 -0.000000049 3 6 0.000003596 -0.000003679 0.000000049 4 1 0.000192345 0.000337019 -0.000003777 5 1 -0.000196019 -0.000335672 0.000003799 6 1 0.000196019 -0.000335672 -0.000003799 7 1 -0.000192345 0.000337019 0.000003777 8 1 0.000388395 -0.000001504 0.000003094 9 1 -0.000388395 -0.000001504 -0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388395 RMS 0.000183106 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698692236 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933357151 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48346171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36652 -0.36652 Alpha occ. eigenvalues -- -0.29906 -0.29906 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10213 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15802 0.18921 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24198 0.25127 0.25127 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39793 0.45973 0.45973 Alpha virt. eigenvalues -- 0.47656 0.47656 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64829 0.64829 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80027 0.91037 0.91037 Alpha virt. eigenvalues -- 0.91661 0.95124 0.95124 1.00382 1.12910 Alpha virt. eigenvalues -- 1.12910 1.13399 1.13399 1.19272 1.19272 Alpha virt. eigenvalues -- 1.25324 1.25324 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79257 1.79257 1.79300 1.79864 1.79864 Alpha virt. eigenvalues -- 2.00113 2.00113 2.20167 2.20301 2.22762 Alpha virt. eigenvalues -- 2.22762 2.24376 2.42768 2.42768 2.49927 Alpha virt. eigenvalues -- 2.49927 2.50550 2.54471 2.73415 2.76099 Alpha virt. eigenvalues -- 2.76099 2.88504 2.88504 2.89685 2.89685 Alpha virt. eigenvalues -- 2.98735 3.09535 3.18235 3.18235 3.25390 Alpha virt. eigenvalues -- 3.25390 3.42269 3.45282 3.45282 3.47276 Alpha virt. eigenvalues -- 3.57056 3.58628 3.58628 3.62826 3.62826 Alpha virt. eigenvalues -- 3.80639 3.99505 4.10671 4.28941 4.28941 Alpha virt. eigenvalues -- 4.89524 4.89524 23.84494 23.84494 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932859 0.248916 0.248916 -0.023121 -0.022628 -0.022628 2 C 0.248916 4.932909 0.248877 -0.022627 -0.023119 0.412689 3 C 0.248916 0.248877 4.932909 0.412689 0.412689 -0.023119 4 H -0.023121 -0.022627 0.412689 0.597489 -0.037601 -0.007921 5 H -0.022628 -0.023119 0.412689 -0.037601 0.597489 0.003384 6 H -0.022628 0.412689 -0.023119 -0.007921 0.003384 0.597489 7 H -0.023121 0.412689 -0.022627 0.003338 -0.007921 -0.037601 8 H 0.412689 -0.022629 -0.023121 0.003384 -0.007921 0.003338 9 H 0.412689 -0.023121 -0.022629 -0.007921 0.003338 -0.007921 7 8 9 1 C -0.023121 0.412689 0.412689 2 C 0.412689 -0.022629 -0.023121 3 C -0.022627 -0.023121 -0.022629 4 H 0.003338 0.003384 -0.007921 5 H -0.007921 -0.007921 0.003338 6 H -0.037601 0.003338 -0.007921 7 H 0.597489 -0.007921 0.003384 8 H -0.007921 0.597493 -0.037601 9 H 0.003384 -0.037601 0.597493 Mulliken charges: 1 1 C -0.164570 2 C -0.164585 3 C -0.164585 4 H 0.082291 5 H 0.082291 6 H 0.082291 7 H 0.082291 8 H 0.082288 9 H 0.082288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016163 2 C 0.016154 3 C 0.016154 4 H -0.008077 5 H -0.008078 6 H -0.008078 7 H -0.008077 8 H -0.008080 9 H -0.008080 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1773 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1774 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1478 YYYY= -91.1476 ZZZZ= -41.1504 XXXY= -0.0000 XXXZ= 0.0499 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= 0.0000 YYXZ= -0.0499 ZZXY= -0.0000 N-N= 7.576986922362D+01 E-N=-4.242326830027D+02 KE= 1.173387613544D+02 Exact polarizability: 36.349 0.000 36.349 0.000 0.000 31.994 Approx polarizability: 48.899 0.000 48.899 -0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000007678 0.000000000 2 6 -0.000003600 -0.000003682 0.000000049 3 6 0.000003600 -0.000003682 -0.000000049 4 1 -0.000196019 -0.000335672 -0.000003799 5 1 0.000192345 0.000337019 0.000003778 6 1 -0.000192345 0.000337019 -0.000003778 7 1 0.000196019 -0.000335672 0.000003799 8 1 -0.000388395 -0.000001504 0.000003094 9 1 0.000388395 -0.000001504 -0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388395 RMS 0.000183106 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.6840204042 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.82D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933356320 A.U. after 7 cycles NFock= 7 Conv=0.25D-09 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48494058D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.38D+01 2.41D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.84D+00 4.48D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.18D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.98D-05 1.55D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.29D-08 5.83D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.14D-11 1.44D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.64D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.96 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17025 -10.16982 -10.16982 -0.85180 -0.59963 Alpha occ. eigenvalues -- -0.59963 -0.49604 -0.46931 -0.36658 -0.36658 Alpha occ. eigenvalues -- -0.29890 -0.29890 Alpha virt. eigenvalues -- 0.02061 0.02745 0.02745 0.03238 0.07444 Alpha virt. eigenvalues -- 0.08008 0.08008 0.08604 0.08604 0.10167 Alpha virt. eigenvalues -- 0.14486 0.14486 0.15785 0.18861 0.19079 Alpha virt. eigenvalues -- 0.24179 0.24179 0.25091 0.25091 0.27928 Alpha virt. eigenvalues -- 0.27928 0.37591 0.39753 0.45944 0.45944 Alpha virt. eigenvalues -- 0.47646 0.47646 0.52065 0.57332 0.57332 Alpha virt. eigenvalues -- 0.58803 0.59680 0.62910 0.64801 0.64801 Alpha virt. eigenvalues -- 0.67497 0.67497 0.79981 0.91000 0.91000 Alpha virt. eigenvalues -- 0.91589 0.94996 0.94996 1.00363 1.12977 Alpha virt. eigenvalues -- 1.12977 1.13387 1.13387 1.19200 1.19200 Alpha virt. eigenvalues -- 1.25196 1.25196 1.37795 1.41084 1.65649 Alpha virt. eigenvalues -- 1.79126 1.79126 1.79329 1.79798 1.79798 Alpha virt. eigenvalues -- 2.00068 2.00068 2.20249 2.20317 2.22875 Alpha virt. eigenvalues -- 2.22875 2.24395 2.42593 2.42593 2.49794 Alpha virt. eigenvalues -- 2.49794 2.50591 2.54185 2.73247 2.76049 Alpha virt. eigenvalues -- 2.76049 2.88540 2.88540 2.89450 2.89450 Alpha virt. eigenvalues -- 2.98666 3.09518 3.18475 3.18475 3.25186 Alpha virt. eigenvalues -- 3.25187 3.42002 3.45267 3.45267 3.47215 Alpha virt. eigenvalues -- 3.57252 3.58520 3.58520 3.62795 3.62795 Alpha virt. eigenvalues -- 3.80365 3.98840 4.10705 4.28842 4.28842 Alpha virt. eigenvalues -- 4.88954 4.88954 23.84184 23.84184 24.23112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932683 0.249158 0.249158 -0.022767 -0.022767 -0.022767 2 C 0.249158 4.932733 0.249119 -0.022765 -0.022765 0.412536 3 C 0.249158 0.249119 4.932733 0.412536 0.412536 -0.022765 4 H -0.022767 -0.022765 0.412536 0.597180 -0.037683 -0.007845 5 H -0.022767 -0.022765 0.412536 -0.037683 0.597180 0.003341 6 H -0.022767 0.412536 -0.022765 -0.007845 0.003341 0.597180 7 H -0.022767 0.412536 -0.022765 0.003341 -0.007845 -0.037683 8 H 0.412536 -0.022768 -0.022768 0.003341 -0.007845 0.003341 9 H 0.412536 -0.022768 -0.022768 -0.007845 0.003341 -0.007845 7 8 9 1 C -0.022767 0.412536 0.412536 2 C 0.412536 -0.022768 -0.022768 3 C -0.022765 -0.022768 -0.022768 4 H 0.003341 0.003341 -0.007845 5 H -0.007845 -0.007845 0.003341 6 H -0.037683 0.003341 -0.007845 7 H 0.597180 -0.007845 0.003341 8 H -0.007845 0.597184 -0.037682 9 H 0.003341 -0.037682 0.597184 Mulliken charges: 1 1 C -0.165003 2 C -0.165017 3 C -0.165017 4 H 0.082507 5 H 0.082507 6 H 0.082507 7 H 0.082507 8 H 0.082505 9 H 0.082505 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016334 2 C 0.016325 3 C 0.016325 4 H -0.008163 5 H -0.008163 6 H -0.008163 7 H -0.008163 8 H -0.008166 9 H -0.008166 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 157.1378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9647 YY= -20.9647 ZZ= -18.6161 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7829 YY= -0.7828 ZZ= 1.5657 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.2003 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.2004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3397 YYYY= -91.3395 ZZZZ= -41.1647 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.4465 XXZZ= -19.9443 YYZZ= -19.9443 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.568402040423D+01 E-N=-4.240524030708D+02 KE= 1.173270281342D+02 Exact polarizability: 36.432 -0.000 36.431 0.000 0.000 32.011 Approx polarizability: 49.037 -0.000 49.037 0.000 0.000 43.992 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.001722849 -0.000000000 2 6 0.001495023 0.000861596 0.000000009 3 6 -0.001495023 0.000861596 -0.000000009 4 1 -0.000199951 0.000115046 0.000037773 5 1 -0.000199947 0.000115047 -0.000037773 6 1 0.000199947 0.000115047 0.000037773 7 1 0.000199951 0.000115046 -0.000037773 8 1 0.000000001 -0.000230264 -0.000038464 9 1 -0.000000001 -0.000230264 0.000038464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722849 RMS 0.000585335 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.8562609909 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.63D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933356246 A.U. after 7 cycles NFock= 7 Conv=0.25D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48218559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.35D+01 2.38D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.80D+00 4.44D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.13D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.87D-05 1.50D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.09D-08 5.73D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.04D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.54D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.84 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16947 -10.16903 -10.16903 -0.85412 -0.59938 Alpha occ. eigenvalues -- -0.59938 -0.49731 -0.46972 -0.36644 -0.36644 Alpha occ. eigenvalues -- -0.29925 -0.29925 Alpha virt. eigenvalues -- 0.02063 0.02762 0.02762 0.03204 0.07417 Alpha virt. eigenvalues -- 0.08012 0.08012 0.08612 0.08612 0.10260 Alpha virt. eigenvalues -- 0.14483 0.14483 0.15819 0.18981 0.19085 Alpha virt. eigenvalues -- 0.24219 0.24219 0.25163 0.25163 0.28050 Alpha virt. eigenvalues -- 0.28050 0.37533 0.39832 0.46010 0.46010 Alpha virt. eigenvalues -- 0.47652 0.47652 0.52078 0.57479 0.57479 Alpha virt. eigenvalues -- 0.58830 0.59708 0.62875 0.64859 0.64859 Alpha virt. eigenvalues -- 0.67526 0.67526 0.80084 0.91075 0.91075 Alpha virt. eigenvalues -- 0.91725 0.95256 0.95256 1.00398 1.13031 Alpha virt. eigenvalues -- 1.13031 1.13225 1.13225 1.19342 1.19342 Alpha virt. eigenvalues -- 1.25452 1.25452 1.37892 1.41047 1.65898 Alpha virt. eigenvalues -- 1.79277 1.79520 1.79520 1.79801 1.79801 Alpha virt. eigenvalues -- 2.00155 2.00155 2.20079 2.20289 2.22653 Alpha virt. eigenvalues -- 2.22653 2.24362 2.42957 2.42957 2.50055 Alpha virt. eigenvalues -- 2.50055 2.50507 2.54771 2.73577 2.76156 Alpha virt. eigenvalues -- 2.76156 2.88467 2.88467 2.89911 2.89911 Alpha virt. eigenvalues -- 2.98803 3.09555 3.17998 3.17998 3.25587 Alpha virt. eigenvalues -- 3.25587 3.42534 3.45305 3.45305 3.47354 Alpha virt. eigenvalues -- 3.56840 3.58734 3.58734 3.62858 3.62858 Alpha virt. eigenvalues -- 3.80919 4.00173 4.10636 4.29048 4.29048 Alpha virt. eigenvalues -- 4.90097 4.90097 23.84812 23.84812 24.22955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932947 0.248703 0.248703 -0.022985 -0.022985 -0.022985 2 C 0.248703 4.932998 0.248664 -0.022983 -0.022983 0.412853 3 C 0.248703 0.248664 4.932998 0.412853 0.412853 -0.022983 4 H -0.022985 -0.022983 0.412853 0.597802 -0.037522 -0.007998 5 H -0.022985 -0.022983 0.412853 -0.037522 0.597802 0.003381 6 H -0.022985 0.412853 -0.022983 -0.007998 0.003381 0.597802 7 H -0.022985 0.412853 -0.022983 0.003381 -0.007998 -0.037522 8 H 0.412853 -0.022985 -0.022985 0.003382 -0.007998 0.003382 9 H 0.412853 -0.022985 -0.022985 -0.007998 0.003382 -0.007998 7 8 9 1 C -0.022985 0.412853 0.412853 2 C 0.412853 -0.022985 -0.022985 3 C -0.022983 -0.022985 -0.022985 4 H 0.003381 0.003382 -0.007998 5 H -0.007998 -0.007998 0.003382 6 H -0.037522 0.003382 -0.007998 7 H 0.597802 -0.007998 0.003382 8 H -0.007998 0.597806 -0.037521 9 H 0.003382 -0.037521 0.597806 Mulliken charges: 1 1 C -0.164121 2 C -0.164136 3 C -0.164136 4 H 0.082066 5 H 0.082066 6 H 0.082066 7 H 0.082066 8 H 0.082064 9 H 0.082064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016005 2 C 0.015996 3 C 0.015996 4 H -0.007999 5 H -0.007999 6 H -0.007999 7 H -0.007999 8 H -0.008001 9 H -0.008001 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.5722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9725 YY= -20.9725 ZZ= -18.5903 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7941 YY= -0.7941 ZZ= 1.5882 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1548 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1549 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.9549 YYYY= -90.9547 ZZZZ= -41.1351 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3183 XXZZ= -19.8888 YYZZ= -19.8888 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.585626099088D+01 E-N=-4.244141730638D+02 KE= 1.173506819783D+02 Exact polarizability: 36.266 0.000 36.266 -0.000 -0.000 31.976 Approx polarizability: 48.760 0.000 48.760 -0.000 -0.000 43.949 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001752023 0.000000000 2 6 -0.001514177 -0.000875860 -0.000000009 3 6 0.001514177 -0.000875860 0.000000009 4 1 0.000199745 -0.000115702 -0.000039244 5 1 0.000199740 -0.000115703 0.000039243 6 1 -0.000199740 -0.000115703 -0.000039243 7 1 -0.000199745 -0.000115702 0.000039244 8 1 -0.000000001 0.000231253 0.000038543 9 1 0.000000001 0.000231253 -0.000038543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752023 RMS 0.000593749 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7699043950 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000289 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933356152 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48353524D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36652 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02754 0.03222 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47650 0.47651 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58817 0.59694 0.62891 0.64828 0.64830 Alpha virt. eigenvalues -- 0.67512 0.67512 0.80031 0.91037 0.91038 Alpha virt. eigenvalues -- 0.91656 0.95125 0.95126 1.00380 1.12993 Alpha virt. eigenvalues -- 1.12994 1.13317 1.13317 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79230 1.79312 1.79385 1.79809 1.79809 Alpha virt. eigenvalues -- 2.00112 2.00113 2.20160 2.20302 2.22763 Alpha virt. eigenvalues -- 2.22767 2.24378 2.42773 2.42774 2.49840 Alpha virt. eigenvalues -- 2.49911 2.50630 2.54485 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76104 2.88485 2.88487 2.89699 2.89701 Alpha virt. eigenvalues -- 2.98740 3.09540 3.18234 3.18236 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45281 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57050 3.58627 3.58628 3.62824 3.62826 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10672 4.28941 4.28943 Alpha virt. eigenvalues -- 4.89517 4.89523 23.84494 23.84494 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932820 0.248932 0.248932 -0.022539 -0.023211 -0.023211 2 C 0.248932 4.932866 0.248902 -0.023062 -0.022688 0.413151 3 C 0.248932 0.248902 4.932866 0.412230 0.413151 -0.022688 4 H -0.022539 -0.023062 0.412230 0.597914 -0.037601 -0.007921 5 H -0.023211 -0.022688 0.413151 -0.037601 0.597065 0.003316 6 H -0.023211 0.413151 -0.022688 -0.007921 0.003316 0.597065 7 H -0.022539 0.412230 -0.023062 0.003407 -0.007921 -0.037601 8 H 0.412693 -0.022353 -0.023400 0.003384 -0.007884 0.003338 9 H 0.412693 -0.023400 -0.022353 -0.007958 0.003338 -0.007884 7 8 9 1 C -0.022539 0.412693 0.412693 2 C 0.412230 -0.022353 -0.023400 3 C -0.023062 -0.023400 -0.022353 4 H 0.003407 0.003384 -0.007958 5 H -0.007921 -0.007884 0.003338 6 H -0.037601 0.003338 -0.007884 7 H 0.597914 -0.007958 0.003384 8 H -0.007958 0.597496 -0.037602 9 H 0.003384 -0.037602 0.597496 Mulliken charges: 1 1 C -0.164571 2 C -0.164579 3 C -0.164579 4 H 0.082146 5 H 0.082433 6 H 0.082433 7 H 0.082146 8 H 0.082285 9 H 0.082285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 3 C 0.000001 APT charges: 1 1 C 0.016167 2 C 0.016156 3 C 0.016156 4 H -0.008609 5 H -0.007549 6 H -0.007549 7 H -0.008609 8 H -0.008082 9 H -0.008082 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000002 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9687 ZZ= -18.6033 XY= -0.0000 XZ= -0.0285 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7884 YY= -0.7885 ZZ= 1.5769 XY= -0.0000 XZ= -0.0285 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1775 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1776 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1473 YYYY= -91.1475 ZZZZ= -41.1503 XXXY= -0.0000 XXXZ= -0.0390 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0287 ZZZY= 0.0000 XXYY= -30.3824 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= 0.0000 YYXZ= -0.0130 ZZXY= 0.0000 N-N= 7.576990439497D+01 E-N=-4.242327540029D+02 KE= 1.173387705175D+02 Exact polarizability: 36.349 -0.000 36.349 -0.023 -0.000 31.994 Approx polarizability: 48.899 -0.000 48.899 -0.054 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000005052 0.000000000 2 6 -0.000003061 -0.000002763 -0.001486967 3 6 0.000003061 -0.000002763 0.001486967 4 1 0.000350288 -0.000004432 -0.000070935 5 1 -0.000352216 0.000005347 -0.000063711 6 1 0.000352216 0.000005347 0.000063711 7 1 -0.000350288 -0.000004432 0.000070935 8 1 -0.000342792 -0.000000678 0.000001855 9 1 0.000342792 -0.000000678 -0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486967 RMS 0.000437544 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7699053864 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933356152 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48353523D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36652 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02754 0.03222 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47650 0.47651 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58817 0.59694 0.62891 0.64828 0.64830 Alpha virt. eigenvalues -- 0.67512 0.67512 0.80031 0.91037 0.91038 Alpha virt. eigenvalues -- 0.91656 0.95125 0.95126 1.00380 1.12993 Alpha virt. eigenvalues -- 1.12994 1.13317 1.13317 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79230 1.79312 1.79385 1.79809 1.79809 Alpha virt. eigenvalues -- 2.00112 2.00113 2.20160 2.20302 2.22763 Alpha virt. eigenvalues -- 2.22767 2.24378 2.42773 2.42774 2.49840 Alpha virt. eigenvalues -- 2.49911 2.50630 2.54485 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76104 2.88485 2.88487 2.89699 2.89701 Alpha virt. eigenvalues -- 2.98740 3.09540 3.18234 3.18236 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45281 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57050 3.58627 3.58628 3.62824 3.62826 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10672 4.28941 4.28943 Alpha virt. eigenvalues -- 4.89517 4.89523 23.84494 23.84494 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932820 0.248932 0.248932 -0.023211 -0.022539 -0.022539 2 C 0.248932 4.932866 0.248902 -0.022688 -0.023062 0.412230 3 C 0.248932 0.248902 4.932866 0.413151 0.412230 -0.023062 4 H -0.023211 -0.022688 0.413151 0.597065 -0.037601 -0.007921 5 H -0.022539 -0.023062 0.412230 -0.037601 0.597914 0.003407 6 H -0.022539 0.412230 -0.023062 -0.007921 0.003407 0.597914 7 H -0.023211 0.413151 -0.022688 0.003316 -0.007921 -0.037601 8 H 0.412693 -0.023400 -0.022353 0.003338 -0.007958 0.003384 9 H 0.412693 -0.022353 -0.023400 -0.007884 0.003384 -0.007958 7 8 9 1 C -0.023211 0.412693 0.412693 2 C 0.413151 -0.023400 -0.022353 3 C -0.022688 -0.022353 -0.023400 4 H 0.003316 0.003338 -0.007884 5 H -0.007921 -0.007958 0.003384 6 H -0.037601 0.003384 -0.007958 7 H 0.597065 -0.007884 0.003338 8 H -0.007884 0.597496 -0.037602 9 H 0.003338 -0.037602 0.597496 Mulliken charges: 1 1 C -0.164571 2 C -0.164579 3 C -0.164579 4 H 0.082433 5 H 0.082146 6 H 0.082146 7 H 0.082433 8 H 0.082285 9 H 0.082285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 3 C 0.000001 APT charges: 1 1 C 0.016167 2 C 0.016156 3 C 0.016156 4 H -0.007549 5 H -0.008609 6 H -0.008609 7 H -0.007549 8 H -0.008082 9 H -0.008082 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000002 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9687 ZZ= -18.6033 XY= 0.0000 XZ= 0.0285 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7884 YY= -0.7885 ZZ= 1.5769 XY= 0.0000 XZ= 0.0285 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1775 ZZZ= -0.0000 XYY= -0.0000 XXY= -2.1776 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1473 YYYY= -91.1475 ZZZZ= -41.1503 XXXY= 0.0000 XXXZ= 0.0390 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0287 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= -0.0000 YYXZ= 0.0130 ZZXY= -0.0000 N-N= 7.576990538640D+01 E-N=-4.242327560852D+02 KE= 1.173387706540D+02 Exact polarizability: 36.349 0.000 36.349 0.023 0.000 31.994 Approx polarizability: 48.899 0.000 48.899 0.054 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000005070 -0.000000000 2 6 -0.000003078 -0.000002772 0.001486967 3 6 0.000003078 -0.000002772 -0.001486967 4 1 -0.000352213 0.000005346 0.000063711 5 1 0.000350291 -0.000004434 0.000070935 6 1 -0.000350291 -0.000004434 -0.000070935 7 1 0.000352213 0.000005346 -0.000063711 8 1 0.000342792 -0.000000675 0.000001856 9 1 -0.000342792 -0.000000675 -0.000001856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486967 RMS 0.000437544 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7699048907 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000289 -0.000000 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933356152 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48346043D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36652 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03222 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47650 0.47651 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58817 0.59694 0.62891 0.64828 0.64830 Alpha virt. eigenvalues -- 0.67512 0.67512 0.80031 0.91037 0.91038 Alpha virt. eigenvalues -- 0.91656 0.95125 0.95126 1.00380 1.12993 Alpha virt. eigenvalues -- 1.12994 1.13317 1.13317 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79230 1.79312 1.79385 1.79809 1.79809 Alpha virt. eigenvalues -- 2.00112 2.00113 2.20160 2.20302 2.22763 Alpha virt. eigenvalues -- 2.22767 2.24378 2.42773 2.42774 2.49840 Alpha virt. eigenvalues -- 2.49911 2.50630 2.54485 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76104 2.88485 2.88487 2.89699 2.89701 Alpha virt. eigenvalues -- 2.98740 3.09540 3.18234 3.18236 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45281 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57050 3.58627 3.58628 3.62824 3.62826 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10672 4.28941 4.28943 Alpha virt. eigenvalues -- 4.89517 4.89523 23.84494 23.84494 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932813 0.248938 0.248938 -0.022467 -0.023287 -0.022467 2 C 0.248938 4.932869 0.248890 -0.023369 -0.022377 0.412958 3 C 0.248938 0.248890 4.932869 0.412958 0.412426 -0.023369 4 H -0.022467 -0.023369 0.412958 0.597247 -0.037602 -0.007878 5 H -0.023287 -0.022377 0.412426 -0.037602 0.597737 0.003361 6 H -0.022467 0.412958 -0.023369 -0.007878 0.003361 0.597246 7 H -0.023287 0.412426 -0.022377 0.003361 -0.007964 -0.037602 8 H 0.413222 -0.022962 -0.022962 0.003322 -0.007900 0.003322 9 H 0.412159 -0.022790 -0.022790 -0.007942 0.003401 -0.007942 7 8 9 1 C -0.023287 0.413222 0.412159 2 C 0.412426 -0.022962 -0.022790 3 C -0.022377 -0.022962 -0.022790 4 H 0.003361 0.003322 -0.007942 5 H -0.007964 -0.007900 0.003401 6 H -0.037602 0.003322 -0.007942 7 H 0.597737 -0.007900 0.003401 8 H -0.007900 0.597003 -0.037600 9 H 0.003401 -0.037600 0.597983 Mulliken charges: 1 1 C -0.164563 2 C -0.164583 3 C -0.164583 4 H 0.082371 5 H 0.082205 6 H 0.082371 7 H 0.082205 8 H 0.082454 9 H 0.082122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C -0.000007 3 C -0.000007 APT charges: 1 1 C 0.016165 2 C 0.016157 3 C 0.016157 4 H -0.007773 5 H -0.008385 6 H -0.007773 7 H -0.008385 8 H -0.007469 9 H -0.008693 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= -0.0000 XZ= -0.0000 YZ= -0.0285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0000 XZ= -0.0000 YZ= -0.0285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1776 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1776 XXZ= -0.0004 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1477 YYYY= -91.1470 ZZZZ= -41.1503 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0390 ZZZX= -0.0000 ZZZY= 0.0287 XXYY= -30.3825 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= -0.0130 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.576990489069D+01 E-N=-4.242327551323D+02 KE= 1.173387706161D+02 Exact polarizability: 36.349 0.000 36.349 0.000 -0.023 31.994 Approx polarizability: 48.899 0.000 48.899 0.000 -0.054 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000007336 0.001717015 2 6 -0.000001560 -0.000003108 -0.000858549 3 6 0.000001560 -0.000003109 -0.000858549 4 1 -0.000006111 0.000345628 0.000035975 5 1 0.000003649 -0.000345555 0.000041781 6 1 0.000006111 0.000345628 0.000035975 7 1 -0.000003649 -0.000345556 0.000041781 8 1 -0.000000000 -0.000354797 -0.000074440 9 1 -0.000000000 0.000353533 -0.000080988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717015 RMS 0.000437557 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7699048907 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000289 0.000000 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933356152 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48346044D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36652 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03222 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14485 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24198 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47650 0.47651 0.52072 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58817 0.59694 0.62891 0.64828 0.64830 Alpha virt. eigenvalues -- 0.67512 0.67512 0.80031 0.91037 0.91038 Alpha virt. eigenvalues -- 0.91656 0.95125 0.95126 1.00380 1.12993 Alpha virt. eigenvalues -- 1.12994 1.13317 1.13317 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41065 1.65774 Alpha virt. eigenvalues -- 1.79230 1.79312 1.79385 1.79809 1.79809 Alpha virt. eigenvalues -- 2.00112 2.00113 2.20160 2.20302 2.22763 Alpha virt. eigenvalues -- 2.22767 2.24378 2.42773 2.42774 2.49840 Alpha virt. eigenvalues -- 2.49911 2.50630 2.54485 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76104 2.88485 2.88487 2.89699 2.89701 Alpha virt. eigenvalues -- 2.98740 3.09540 3.18234 3.18236 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42269 3.45281 3.45285 3.47284 Alpha virt. eigenvalues -- 3.57050 3.58627 3.58628 3.62824 3.62826 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10672 4.28941 4.28943 Alpha virt. eigenvalues -- 4.89517 4.89523 23.84494 23.84494 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932813 0.248938 0.248938 -0.023287 -0.022467 -0.023287 2 C 0.248938 4.932869 0.248890 -0.022377 -0.023369 0.412426 3 C 0.248938 0.248890 4.932869 0.412426 0.412958 -0.022377 4 H -0.023287 -0.022377 0.412426 0.597737 -0.037602 -0.007964 5 H -0.022467 -0.023369 0.412958 -0.037602 0.597247 0.003361 6 H -0.023287 0.412426 -0.022377 -0.007964 0.003361 0.597737 7 H -0.022467 0.412958 -0.023369 0.003361 -0.007878 -0.037602 8 H 0.412159 -0.022790 -0.022790 0.003401 -0.007942 0.003401 9 H 0.413222 -0.022962 -0.022962 -0.007900 0.003322 -0.007900 7 8 9 1 C -0.022467 0.412159 0.413222 2 C 0.412958 -0.022790 -0.022962 3 C -0.023369 -0.022790 -0.022962 4 H 0.003361 0.003401 -0.007900 5 H -0.007878 -0.007942 0.003322 6 H -0.037602 0.003401 -0.007900 7 H 0.597247 -0.007942 0.003322 8 H -0.007942 0.597983 -0.037600 9 H 0.003322 -0.037600 0.597003 Mulliken charges: 1 1 C -0.164563 2 C -0.164583 3 C -0.164583 4 H 0.082205 5 H 0.082371 6 H 0.082205 7 H 0.082371 8 H 0.082122 9 H 0.082454 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C -0.000007 3 C -0.000007 APT charges: 1 1 C 0.016165 2 C 0.016157 3 C 0.016157 4 H -0.008385 5 H -0.007773 6 H -0.008385 7 H -0.007773 8 H -0.008693 9 H -0.007469 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6033 XY= 0.0000 XZ= -0.0000 YZ= 0.0285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0000 XZ= -0.0000 YZ= 0.0285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1776 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1477 YYYY= -91.1470 ZZZZ= -41.1503 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0390 ZZZX= -0.0000 ZZZY= -0.0287 XXYY= -30.3825 XXZZ= -19.9167 YYZZ= -19.9167 XXYZ= 0.0130 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.576990489068D+01 E-N=-4.242327551323D+02 KE= 1.173387706161D+02 Exact polarizability: 36.349 -0.000 36.349 0.000 0.023 31.994 Approx polarizability: 48.899 -0.000 48.899 0.000 0.054 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000007336 -0.001717015 2 6 -0.000001560 -0.000003109 0.000858549 3 6 0.000001560 -0.000003108 0.000858549 4 1 0.000003649 -0.000345556 -0.000041781 5 1 -0.000006111 0.000345628 -0.000035975 6 1 -0.000003649 -0.000345555 -0.000041781 7 1 0.000006111 0.000345628 -0.000035975 8 1 0.000000000 0.000353533 0.000080988 9 1 0.000000000 -0.000354797 0.000074440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717015 RMS 0.000437557 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698838404 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000547 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933351371 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48431523D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.47D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.17D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.98D-05 1.55D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.24D-08 5.81D-05. 13 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.15D-11 1.47D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.63D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 152 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16988 -10.16950 -10.16934 -0.85296 -0.59961 Alpha occ. eigenvalues -- -0.59940 -0.49667 -0.46951 -0.36703 -0.36598 Alpha occ. eigenvalues -- -0.29923 -0.29892 Alpha virt. eigenvalues -- 0.02062 0.02750 0.02757 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14475 0.14494 0.15802 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24177 0.24222 0.25068 0.25186 0.27951 Alpha virt. eigenvalues -- 0.28025 0.37564 0.39793 0.45953 0.46002 Alpha virt. eigenvalues -- 0.47602 0.47699 0.52071 0.57381 0.57427 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62891 0.64790 0.64870 Alpha virt. eigenvalues -- 0.67484 0.67540 0.80033 0.91016 0.91058 Alpha virt. eigenvalues -- 0.91657 0.94958 0.95293 1.00378 1.12968 Alpha virt. eigenvalues -- 1.13037 1.13041 1.13574 1.19217 1.19324 Alpha virt. eigenvalues -- 1.25298 1.25349 1.37843 1.41066 1.65779 Alpha virt. eigenvalues -- 1.79202 1.79316 1.79331 1.79668 1.80035 Alpha virt. eigenvalues -- 2.00017 2.00210 2.20166 2.20227 2.22384 Alpha virt. eigenvalues -- 2.23201 2.24391 2.42520 2.43041 2.49787 Alpha virt. eigenvalues -- 2.50056 2.50549 2.54474 2.73412 2.76031 Alpha virt. eigenvalues -- 2.76175 2.88392 2.88613 2.89630 2.89723 Alpha virt. eigenvalues -- 2.98740 3.09541 3.18133 3.18341 3.25325 Alpha virt. eigenvalues -- 3.25445 3.42268 3.45249 3.45319 3.47285 Alpha virt. eigenvalues -- 3.57037 3.58553 3.58703 3.62695 3.62965 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10669 4.28930 4.28946 Alpha virt. eigenvalues -- 4.89501 4.89548 23.84473 23.84517 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933648 0.248855 0.248855 -0.022737 -0.022737 -0.022737 2 C 0.248855 4.932485 0.249025 -0.023194 -0.023194 0.412712 3 C 0.248855 0.249025 4.932485 0.412712 0.412712 -0.023194 4 H -0.022737 -0.023194 0.412712 0.597335 -0.037317 -0.007960 5 H -0.022737 -0.023194 0.412712 -0.037317 0.597335 0.003370 6 H -0.022737 0.412712 -0.023194 -0.007960 0.003370 0.597335 7 H -0.022737 0.412712 -0.023194 0.003370 -0.007960 -0.037317 8 H 0.412651 -0.022694 -0.022694 0.003357 -0.007902 0.003357 9 H 0.412651 -0.022694 -0.022694 -0.007902 0.003357 -0.007902 7 8 9 1 C -0.022737 0.412651 0.412651 2 C 0.412712 -0.022694 -0.022694 3 C -0.023194 -0.022694 -0.022694 4 H 0.003370 0.003357 -0.007902 5 H -0.007960 -0.007902 0.003357 6 H -0.037317 0.003357 -0.007902 7 H 0.597335 -0.007902 0.003357 8 H -0.007902 0.597811 -0.038178 9 H 0.003357 -0.038178 0.597811 Mulliken charges: 1 1 C -0.165712 2 C -0.164011 3 C -0.164011 4 H 0.082336 5 H 0.082336 6 H 0.082336 7 H 0.082336 8 H 0.082195 9 H 0.082195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001323 2 C 0.000661 3 C 0.000661 APT charges: 1 1 C 0.016454 2 C 0.016008 3 C 0.016008 4 H -0.007714 5 H -0.007714 6 H -0.007714 7 H -0.007714 8 H -0.008808 9 H -0.008808 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001162 2 C 0.000581 3 C 0.000581 Electronic spatial extent (au): = 156.8554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0014 Z= -0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9797 YY= -20.9576 ZZ= -18.6033 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7995 YY= -0.7774 ZZ= 1.5769 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.2139 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1655 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0375 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1394 YYYY= -91.1066 ZZZZ= -41.1503 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.4070 XXZZ= -19.8938 YYZZ= -19.9402 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.576988384039D+01 E-N=-4.242326876302D+02 KE= 1.173387531068D+02 Exact polarizability: 36.310 0.000 36.388 0.000 -0.000 31.994 Approx polarizability: 48.838 0.000 48.960 0.000 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.001229474 -0.000000000 2 6 0.000419137 0.000487297 0.000000000 3 6 -0.000419137 0.000487297 -0.000000000 4 1 0.000295648 -0.000194776 -0.000250306 5 1 0.000295648 -0.000194776 0.000250306 6 1 -0.000295648 -0.000194776 -0.000250306 7 1 -0.000295648 -0.000194776 0.000250306 8 1 -0.000000000 -0.000712481 -0.000493855 9 1 0.000000000 -0.000712481 0.000493855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229474 RMS 0.000412441 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698836666 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000547 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933351395 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48271581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.47D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.17D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.98D-05 1.55D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.24D-08 5.82D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.15D-11 1.47D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.63D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16989 -10.16947 -10.16936 -0.85296 -0.59961 Alpha occ. eigenvalues -- -0.59940 -0.49667 -0.46951 -0.36702 -0.36599 Alpha occ. eigenvalues -- -0.29923 -0.29891 Alpha virt. eigenvalues -- 0.02062 0.02750 0.02757 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14476 0.14493 0.15802 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24177 0.24221 0.25068 0.25186 0.27952 Alpha virt. eigenvalues -- 0.28024 0.37564 0.39793 0.45954 0.46002 Alpha virt. eigenvalues -- 0.47601 0.47700 0.52071 0.57381 0.57427 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62891 0.64790 0.64870 Alpha virt. eigenvalues -- 0.67485 0.67539 0.80033 0.91017 0.91057 Alpha virt. eigenvalues -- 0.91657 0.94959 0.95292 1.00377 1.12967 Alpha virt. eigenvalues -- 1.13038 1.13042 1.13573 1.19217 1.19324 Alpha virt. eigenvalues -- 1.25298 1.25349 1.37843 1.41066 1.65779 Alpha virt. eigenvalues -- 1.79160 1.79319 1.79328 1.79813 1.79932 Alpha virt. eigenvalues -- 2.00016 2.00211 2.20166 2.20202 2.22475 Alpha virt. eigenvalues -- 2.23141 2.24386 2.42512 2.43049 2.49794 Alpha virt. eigenvalues -- 2.50049 2.50549 2.54474 2.73412 2.76033 Alpha virt. eigenvalues -- 2.76174 2.88396 2.88609 2.89632 2.89720 Alpha virt. eigenvalues -- 2.98740 3.09541 3.18134 3.18340 3.25324 Alpha virt. eigenvalues -- 3.25446 3.42268 3.45248 3.45321 3.47285 Alpha virt. eigenvalues -- 3.57037 3.58554 3.58703 3.62687 3.62973 Alpha virt. eigenvalues -- 3.80639 3.99505 4.10669 4.28923 4.28954 Alpha virt. eigenvalues -- 4.89500 4.89550 23.84472 23.84518 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932071 0.248991 0.248991 -0.023015 -0.023015 -0.023015 2 C 0.248991 4.933274 0.248753 -0.022554 -0.022554 0.412676 3 C 0.248991 0.248753 4.933274 0.412676 0.412676 -0.022554 4 H -0.023015 -0.022554 0.412676 0.597647 -0.037889 -0.007882 5 H -0.023015 -0.022554 0.412676 -0.037889 0.597647 0.003352 6 H -0.023015 0.412676 -0.022554 -0.007882 0.003352 0.597647 7 H -0.023015 0.412676 -0.022554 0.003352 -0.007882 -0.037889 8 H 0.412724 -0.023057 -0.023057 0.003366 -0.007941 0.003366 9 H 0.412724 -0.023057 -0.023057 -0.007941 0.003366 -0.007941 7 8 9 1 C -0.023015 0.412724 0.412724 2 C 0.412676 -0.023057 -0.023057 3 C -0.022554 -0.023057 -0.023057 4 H 0.003352 0.003366 -0.007941 5 H -0.007882 -0.007941 0.003366 6 H -0.037889 0.003366 -0.007941 7 H 0.597647 -0.007941 0.003366 8 H -0.007941 0.597187 -0.037034 9 H 0.003366 -0.037034 0.597187 Mulliken charges: 1 1 C -0.163439 2 C -0.165148 3 C -0.165148 4 H 0.082241 5 H 0.082241 6 H 0.082241 7 H 0.082241 8 H 0.082386 9 H 0.082386 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001334 2 C -0.000667 3 C -0.000667 APT charges: 1 1 C 0.015858 2 C 0.016306 3 C 0.016306 4 H -0.008445 5 H -0.008445 6 H -0.008445 7 H -0.008445 8 H -0.007345 9 H -0.007345 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001168 2 C -0.000584 3 C -0.000584 Electronic spatial extent (au): = 156.8554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9577 YY= -20.9797 ZZ= -18.6033 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7774 YY= -0.7995 ZZ= 1.5769 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1412 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1898 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0371 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1555 YYYY= -91.1882 ZZZZ= -41.1503 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3581 XXZZ= -19.9399 YYZZ= -19.8942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.576988366658D+01 E-N=-4.242326871896D+02 KE= 1.173387529949D+02 Exact polarizability: 36.388 -0.000 36.310 -0.000 -0.000 31.994 Approx polarizability: 48.960 -0.000 48.838 -0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001207630 0.000000000 2 6 -0.000421663 -0.000492368 -0.000000000 3 6 0.000421663 -0.000492368 0.000000000 4 1 -0.000297729 0.000195261 0.000247085 5 1 -0.000297729 0.000195261 -0.000247085 6 1 0.000297729 0.000195261 0.000247085 7 1 0.000297729 0.000195261 -0.000247085 8 1 0.000000000 0.000705660 0.000500892 9 1 -0.000000000 0.000705660 -0.000500892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207630 RMS 0.000410411 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698837513 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000547 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933351384 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46878429D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.69D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.17D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.93D-05 1.47D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.80D-05. 13 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 152 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16989 -10.16949 -10.16935 -0.85296 -0.59961 Alpha occ. eigenvalues -- -0.59940 -0.49667 -0.46951 -0.36702 -0.36599 Alpha occ. eigenvalues -- -0.29923 -0.29891 Alpha virt. eigenvalues -- 0.02062 0.02750 0.02757 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14476 0.14493 0.15802 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24177 0.24221 0.25068 0.25186 0.27951 Alpha virt. eigenvalues -- 0.28024 0.37564 0.39793 0.45954 0.46002 Alpha virt. eigenvalues -- 0.47601 0.47699 0.52071 0.57381 0.57427 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62891 0.64790 0.64870 Alpha virt. eigenvalues -- 0.67485 0.67539 0.80033 0.91017 0.91057 Alpha virt. eigenvalues -- 0.91657 0.94959 0.95293 1.00378 1.12967 Alpha virt. eigenvalues -- 1.13037 1.13041 1.13573 1.19217 1.19324 Alpha virt. eigenvalues -- 1.25298 1.25349 1.37843 1.41066 1.65779 Alpha virt. eigenvalues -- 1.79180 1.79317 1.79330 1.79729 1.79997 Alpha virt. eigenvalues -- 2.00017 2.00211 2.20166 2.20214 2.22428 Alpha virt. eigenvalues -- 2.23173 2.24388 2.42516 2.43045 2.49790 Alpha virt. eigenvalues -- 2.50052 2.50549 2.54474 2.73412 2.76032 Alpha virt. eigenvalues -- 2.76175 2.88394 2.88611 2.89631 2.89721 Alpha virt. eigenvalues -- 2.98740 3.09541 3.18133 3.18340 3.25325 Alpha virt. eigenvalues -- 3.25446 3.42268 3.45249 3.45320 3.47285 Alpha virt. eigenvalues -- 3.57037 3.58553 3.58703 3.62691 3.62969 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10669 4.28926 4.28951 Alpha virt. eigenvalues -- 4.89500 4.89549 23.84472 23.84517 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932818 0.248808 0.249044 -0.023165 -0.023165 -0.022586 2 C 0.248808 4.933584 0.248882 -0.022898 -0.022898 0.412658 3 C 0.249044 0.248882 4.932216 0.412721 0.412721 -0.022849 4 H -0.023165 -0.022898 0.412721 0.597224 -0.037110 -0.007921 5 H -0.023165 -0.022898 0.412721 -0.037110 0.597224 0.003361 6 H -0.022586 0.412658 -0.022849 -0.007921 0.003361 0.597764 7 H -0.022586 0.412658 -0.022849 0.003361 -0.007921 -0.038100 8 H 0.412696 -0.022611 -0.023142 0.003369 -0.007954 0.003353 9 H 0.412696 -0.022611 -0.023142 -0.007954 0.003369 -0.007887 7 8 9 1 C -0.022586 0.412696 0.412696 2 C 0.412658 -0.022611 -0.022611 3 C -0.022849 -0.023142 -0.023142 4 H 0.003361 0.003369 -0.007954 5 H -0.007921 -0.007954 0.003369 6 H -0.038100 0.003353 -0.007887 7 H 0.597764 -0.007887 0.003353 8 H -0.007887 0.597494 -0.037602 9 H 0.003353 -0.037602 0.597494 Mulliken charges: 1 1 C -0.164562 2 C -0.165571 3 C -0.163602 4 H 0.082374 5 H 0.082374 6 H 0.082208 7 H 0.082208 8 H 0.082285 9 H 0.082285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000008 2 C -0.001154 3 C 0.001147 APT charges: 1 1 C 0.016170 2 C 0.016409 3 C 0.015892 4 H -0.007442 5 H -0.007442 6 H -0.008709 7 H -0.008709 8 H -0.008084 9 H -0.008084 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.001010 3 C 0.001008 Electronic spatial extent (au): = 156.8554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 0.0000 Z= -0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9687 ZZ= -18.6033 XY= 0.0110 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0110 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0364 YYY= 2.1777 ZZZ= -0.0000 XYY= -0.0121 XXY= -2.1776 XXZ= -0.0000 XZZ= 0.0373 YZZ= 0.0002 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1477 YYYY= -91.1474 ZZZZ= -41.1503 XXXY= 0.0326 XXXZ= -0.0000 YYYX= -0.0162 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3824 XXZZ= -19.9172 YYZZ= -19.9168 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0230 N-N= 7.576988375126D+01 E-N=-4.242326874068D+02 KE= 1.173387530501D+02 Exact polarizability: 36.350 0.039 36.349 -0.000 0.000 31.994 Approx polarizability: 48.899 0.061 48.899 -0.000 -0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247154 0.000003140 0.000000000 2 6 -0.000980207 -0.000424608 -0.000000000 3 6 -0.000970596 0.000416269 -0.000000000 4 1 0.000534908 -0.000295546 -0.000434114 5 1 0.000534908 -0.000295546 0.000434114 6 1 0.000540283 0.000297809 0.000427432 7 1 0.000540283 0.000297809 -0.000427432 8 1 0.000023787 0.000000336 0.000000050 9 1 0.000023787 0.000000336 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980207 RMS 0.000411371 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7698837513 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000547 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933351384 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46878429D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.69D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.17D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.93D-05 1.47D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.80D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16989 -10.16949 -10.16935 -0.85296 -0.59961 Alpha occ. eigenvalues -- -0.59940 -0.49667 -0.46951 -0.36702 -0.36599 Alpha occ. eigenvalues -- -0.29923 -0.29891 Alpha virt. eigenvalues -- 0.02062 0.02750 0.02757 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08605 0.08611 0.10214 Alpha virt. eigenvalues -- 0.14476 0.14493 0.15802 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24177 0.24221 0.25068 0.25186 0.27951 Alpha virt. eigenvalues -- 0.28024 0.37564 0.39793 0.45954 0.46002 Alpha virt. eigenvalues -- 0.47601 0.47699 0.52071 0.57381 0.57427 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62891 0.64790 0.64870 Alpha virt. eigenvalues -- 0.67485 0.67539 0.80033 0.91017 0.91057 Alpha virt. eigenvalues -- 0.91657 0.94959 0.95293 1.00378 1.12967 Alpha virt. eigenvalues -- 1.13037 1.13041 1.13573 1.19217 1.19324 Alpha virt. eigenvalues -- 1.25298 1.25349 1.37843 1.41066 1.65779 Alpha virt. eigenvalues -- 1.79180 1.79317 1.79330 1.79729 1.79997 Alpha virt. eigenvalues -- 2.00017 2.00211 2.20166 2.20214 2.22428 Alpha virt. eigenvalues -- 2.23173 2.24388 2.42516 2.43045 2.49790 Alpha virt. eigenvalues -- 2.50052 2.50549 2.54474 2.73412 2.76032 Alpha virt. eigenvalues -- 2.76175 2.88394 2.88611 2.89631 2.89721 Alpha virt. eigenvalues -- 2.98740 3.09541 3.18133 3.18340 3.25325 Alpha virt. eigenvalues -- 3.25446 3.42268 3.45249 3.45320 3.47285 Alpha virt. eigenvalues -- 3.57037 3.58553 3.58703 3.62691 3.62969 Alpha virt. eigenvalues -- 3.80640 3.99505 4.10669 4.28926 4.28951 Alpha virt. eigenvalues -- 4.89500 4.89549 23.84472 23.84517 24.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932818 0.249044 0.248808 -0.022586 -0.022586 -0.023165 2 C 0.249044 4.932216 0.248882 -0.022849 -0.022849 0.412721 3 C 0.248808 0.248882 4.933584 0.412658 0.412658 -0.022898 4 H -0.022586 -0.022849 0.412658 0.597764 -0.038100 -0.007921 5 H -0.022586 -0.022849 0.412658 -0.038100 0.597764 0.003361 6 H -0.023165 0.412721 -0.022898 -0.007921 0.003361 0.597224 7 H -0.023165 0.412721 -0.022898 0.003361 -0.007921 -0.037110 8 H 0.412696 -0.023142 -0.022611 0.003353 -0.007887 0.003369 9 H 0.412696 -0.023142 -0.022611 -0.007887 0.003353 -0.007954 7 8 9 1 C -0.023165 0.412696 0.412696 2 C 0.412721 -0.023142 -0.023142 3 C -0.022898 -0.022611 -0.022611 4 H 0.003361 0.003353 -0.007887 5 H -0.007921 -0.007887 0.003353 6 H -0.037110 0.003369 -0.007954 7 H 0.597224 -0.007954 0.003369 8 H -0.007954 0.597494 -0.037602 9 H 0.003369 -0.037602 0.597494 Mulliken charges: 1 1 C -0.164562 2 C -0.163602 3 C -0.165571 4 H 0.082208 5 H 0.082208 6 H 0.082374 7 H 0.082374 8 H 0.082285 9 H 0.082285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000008 2 C 0.001147 3 C -0.001154 APT charges: 1 1 C 0.016170 2 C 0.015892 3 C 0.016409 4 H -0.008709 5 H -0.008709 6 H -0.007442 7 H -0.007442 8 H -0.008084 9 H -0.008084 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C 0.001008 3 C -0.001010 Electronic spatial extent (au): = 156.8554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0000 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9687 ZZ= -18.6033 XY= -0.0110 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0110 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0364 YYY= 2.1777 ZZZ= 0.0000 XYY= 0.0121 XXY= -2.1776 XXZ= 0.0000 XZZ= -0.0373 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1477 YYYY= -91.1474 ZZZZ= -41.1503 XXXY= -0.0326 XXXZ= 0.0000 YYYX= 0.0162 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9172 YYZZ= -19.9168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0230 N-N= 7.576988375126D+01 E-N=-4.242326874068D+02 KE= 1.173387530501D+02 Exact polarizability: 36.350 -0.039 36.349 0.000 -0.000 31.994 Approx polarizability: 48.899 -0.061 48.899 0.000 0.000 43.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247154 0.000003140 -0.000000000 2 6 0.000970596 0.000416269 0.000000000 3 6 0.000980207 -0.000424608 0.000000000 4 1 -0.000540283 0.000297809 0.000427432 5 1 -0.000540283 0.000297809 -0.000427432 6 1 -0.000534908 -0.000295546 -0.000434114 7 1 -0.000534908 -0.000295546 0.000434114 8 1 -0.000023787 0.000000336 0.000000051 9 1 -0.000023787 0.000000336 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980207 RMS 0.000411371 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7977958106 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933350488 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48511582D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.36D+01 2.38D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.79D+00 4.42D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.10D-02 3.86D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.83D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.10D-08 5.71D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 3.97D-11 1.41D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.48D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.89 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16980 -10.16936 -10.16936 -0.85346 -0.59976 Alpha occ. eigenvalues -- -0.59976 -0.49612 -0.47057 -0.36579 -0.36579 Alpha occ. eigenvalues -- -0.29955 -0.29955 Alpha virt. eigenvalues -- 0.02058 0.02747 0.02747 0.03231 0.07472 Alpha virt. eigenvalues -- 0.08019 0.08019 0.08597 0.08597 0.10224 Alpha virt. eigenvalues -- 0.14501 0.14501 0.15726 0.18946 0.19093 Alpha virt. eigenvalues -- 0.24177 0.24177 0.25219 0.25219 0.27954 Alpha virt. eigenvalues -- 0.27954 0.37568 0.39766 0.46008 0.46008 Alpha virt. eigenvalues -- 0.47645 0.47645 0.51991 0.57463 0.57463 Alpha virt. eigenvalues -- 0.58690 0.59688 0.62960 0.64777 0.64777 Alpha virt. eigenvalues -- 0.67559 0.67559 0.80074 0.91001 0.91001 Alpha virt. eigenvalues -- 0.91699 0.94931 0.94931 1.00510 1.13042 Alpha virt. eigenvalues -- 1.13042 1.13684 1.13684 1.19218 1.19218 Alpha virt. eigenvalues -- 1.25349 1.25349 1.37819 1.41038 1.65752 Alpha virt. eigenvalues -- 1.79002 1.79002 1.79623 1.80043 1.80043 Alpha virt. eigenvalues -- 1.99860 1.99860 2.20144 2.20531 2.23267 Alpha virt. eigenvalues -- 2.23267 2.24376 2.42519 2.42519 2.49757 Alpha virt. eigenvalues -- 2.49757 2.50638 2.54296 2.73331 2.76219 Alpha virt. eigenvalues -- 2.76219 2.88525 2.88525 2.89728 2.89728 Alpha virt. eigenvalues -- 2.98730 3.09348 3.18161 3.18161 3.25388 Alpha virt. eigenvalues -- 3.25388 3.42262 3.45252 3.45252 3.47406 Alpha virt. eigenvalues -- 3.56668 3.58773 3.58773 3.62626 3.62626 Alpha virt. eigenvalues -- 3.80884 3.99860 4.10560 4.28991 4.28991 Alpha virt. eigenvalues -- 4.89831 4.89831 23.84666 23.84666 24.22955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930906 0.249744 0.249744 -0.022754 -0.022754 -0.022754 2 C 0.249744 4.930956 0.249706 -0.022752 -0.022752 0.412561 3 C 0.249744 0.249706 4.930956 0.412561 0.412561 -0.022752 4 H -0.022754 -0.022752 0.412561 0.597857 -0.038077 -0.007912 5 H -0.022754 -0.022752 0.412561 -0.038077 0.597857 0.003366 6 H -0.022754 0.412561 -0.022752 -0.007912 0.003366 0.597857 7 H -0.022754 0.412561 -0.022752 0.003366 -0.007912 -0.038077 8 H 0.412561 -0.022754 -0.022754 0.003366 -0.007912 0.003366 9 H 0.412561 -0.022754 -0.022754 -0.007912 0.003366 -0.007912 7 8 9 1 C -0.022754 0.412561 0.412561 2 C 0.412561 -0.022754 -0.022754 3 C -0.022752 -0.022754 -0.022754 4 H 0.003366 0.003366 -0.007912 5 H -0.007912 -0.007912 0.003366 6 H -0.038077 0.003366 -0.007912 7 H 0.597857 -0.007912 0.003366 8 H -0.007912 0.597861 -0.038076 9 H 0.003366 -0.038076 0.597861 Mulliken charges: 1 1 C -0.164500 2 C -0.164515 3 C -0.164515 4 H 0.082256 5 H 0.082256 6 H 0.082256 7 H 0.082256 8 H 0.082253 9 H 0.082253 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016988 2 C 0.016979 3 C 0.016979 4 H -0.008490 5 H -0.008490 6 H -0.008490 7 H -0.008490 8 H -0.008493 9 H -0.008493 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9405 YY= -20.9405 ZZ= -18.6379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7675 YY= -0.7675 ZZ= 1.5351 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1984 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1985 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.0552 YYYY= -91.0550 ZZZZ= -41.1539 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.3517 XXZZ= -19.9202 YYZZ= -19.9202 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.579779581065D+01 E-N=-4.242905285912D+02 KE= 1.173431035034D+02 Exact polarizability: 36.350 -0.000 36.350 0.000 -0.000 31.974 Approx polarizability: 48.882 0.000 48.882 0.000 -0.000 43.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001650871 0.000000000 2 6 -0.001426490 -0.000825121 0.000000000 3 6 0.001426490 -0.000825121 -0.000000000 4 1 -0.000397469 0.000229086 0.000367128 5 1 -0.000397469 0.000229085 -0.000367128 6 1 0.000397469 0.000229085 0.000367128 7 1 0.000397469 0.000229086 -0.000367128 8 1 0.000000000 -0.000458486 -0.000367789 9 1 -0.000000000 -0.000458486 0.000367789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650871 RMS 0.000615501 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7420420917 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.74D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933350501 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48210435D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.85D+00 4.51D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.20D-02 3.83D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 5.01D-05 1.53D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.28D-08 5.85D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.20D-11 1.49D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.72D-14 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16993 -10.16950 -10.16950 -0.85246 -0.59925 Alpha occ. eigenvalues -- -0.59925 -0.49722 -0.46845 -0.36722 -0.36722 Alpha occ. eigenvalues -- -0.29860 -0.29860 Alpha virt. eigenvalues -- 0.02066 0.02759 0.02760 0.03212 0.07388 Alpha virt. eigenvalues -- 0.08001 0.08001 0.08619 0.08619 0.10204 Alpha virt. eigenvalues -- 0.14467 0.14468 0.15878 0.18895 0.19071 Alpha virt. eigenvalues -- 0.24222 0.24222 0.25035 0.25035 0.28023 Alpha virt. eigenvalues -- 0.28023 0.37557 0.39820 0.45948 0.45948 Alpha virt. eigenvalues -- 0.47654 0.47654 0.52151 0.57345 0.57345 Alpha virt. eigenvalues -- 0.58944 0.59699 0.62824 0.64882 0.64882 Alpha virt. eigenvalues -- 0.67463 0.67463 0.79992 0.91072 0.91072 Alpha virt. eigenvalues -- 0.91615 0.95323 0.95323 1.00250 1.12926 Alpha virt. eigenvalues -- 1.12926 1.12966 1.12966 1.19325 1.19325 Alpha virt. eigenvalues -- 1.25298 1.25298 1.37868 1.41093 1.65800 Alpha virt. eigenvalues -- 1.78984 1.79558 1.79558 1.79648 1.79648 Alpha virt. eigenvalues -- 2.00366 2.00366 2.20052 2.20188 2.22256 Alpha virt. eigenvalues -- 2.22256 2.24400 2.43041 2.43041 2.50091 Alpha virt. eigenvalues -- 2.50091 2.50461 2.54649 2.73489 2.75986 Alpha virt. eigenvalues -- 2.75986 2.88480 2.88480 2.89625 2.89625 Alpha virt. eigenvalues -- 2.98749 3.09727 3.18313 3.18313 3.25382 Alpha virt. eigenvalues -- 3.25383 3.42274 3.45316 3.45316 3.47162 Alpha virt. eigenvalues -- 3.57424 3.58479 3.58479 3.63031 3.63031 Alpha virt. eigenvalues -- 3.80393 3.99150 4.10770 4.28889 4.28889 Alpha virt. eigenvalues -- 4.89219 4.89219 23.84326 23.84326 24.23113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934736 0.248123 0.248123 -0.022997 -0.022997 -0.022997 2 C 0.248123 4.934786 0.248083 -0.022995 -0.022995 0.412820 3 C 0.248123 0.248083 4.934786 0.412820 0.412820 -0.022995 4 H -0.022997 -0.022995 0.412820 0.597129 -0.037133 -0.007930 5 H -0.022997 -0.022995 0.412820 -0.037133 0.597129 0.003356 6 H -0.022997 0.412820 -0.022995 -0.007930 0.003356 0.597129 7 H -0.022997 0.412820 -0.022995 0.003356 -0.007930 -0.037133 8 H 0.412821 -0.022997 -0.022997 0.003356 -0.007930 0.003356 9 H 0.412821 -0.022997 -0.022997 -0.007930 0.003356 -0.007930 7 8 9 1 C -0.022997 0.412821 0.412821 2 C 0.412820 -0.022997 -0.022997 3 C -0.022995 -0.022997 -0.022997 4 H 0.003356 0.003356 -0.007930 5 H -0.007930 -0.007930 0.003356 6 H -0.037133 0.003356 -0.007930 7 H 0.597129 -0.007930 0.003356 8 H -0.007930 0.597133 -0.037132 9 H 0.003356 -0.037132 0.597133 Mulliken charges: 1 1 C -0.164635 2 C -0.164649 3 C -0.164649 4 H 0.082323 5 H 0.082323 6 H 0.082323 7 H 0.082323 8 H 0.082321 9 H 0.082321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.015337 2 C 0.015328 3 C 0.015328 4 H -0.007665 5 H -0.007665 6 H -0.007665 7 H -0.007665 8 H -0.007667 9 H -0.007667 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8791 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9968 YY= -20.9968 ZZ= -18.5687 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8094 YY= -0.8094 ZZ= 1.6188 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1568 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1568 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2401 YYYY= -91.2399 ZZZZ= -41.1466 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.4133 XXZZ= -19.9138 YYZZ= -19.9137 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.574204209173D+01 E-N=-4.241750064421D+02 KE= 1.173344311753D+02 Exact polarizability: 36.349 -0.000 36.348 -0.000 0.000 32.014 Approx polarizability: 48.917 -0.000 48.917 -0.000 0.000 44.028 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.001630095 -0.000000000 2 6 0.001414617 0.000815062 -0.000000000 3 6 -0.001414617 0.000815062 0.000000000 4 1 0.000393886 -0.000227792 -0.000372344 5 1 0.000393886 -0.000227792 0.000372344 6 1 -0.000393886 -0.000227792 -0.000372344 7 1 -0.000393886 -0.000227792 0.000372344 8 1 -0.000000000 0.000455570 0.000371627 9 1 0.000000000 0.000455570 -0.000371627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630095 RMS 0.000610469 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703249304 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000345 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933299791 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48634960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.48D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.16D-02 3.89D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.96D-05 1.54D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.21D-08 5.90D-05. 13 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.11D-11 1.49D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.60D-14 3.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 152 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17029 -10.16998 -10.16844 -0.85296 -0.60038 Alpha occ. eigenvalues -- -0.59864 -0.49668 -0.46951 -0.36722 -0.36580 Alpha occ. eigenvalues -- -0.29923 -0.29892 Alpha virt. eigenvalues -- 0.02062 0.02748 0.02759 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08606 0.08610 0.10214 Alpha virt. eigenvalues -- 0.14461 0.14507 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24144 0.24255 0.25104 0.25151 0.27949 Alpha virt. eigenvalues -- 0.28029 0.37562 0.39792 0.45972 0.45983 Alpha virt. eigenvalues -- 0.47618 0.47680 0.52072 0.57399 0.57409 Alpha virt. eigenvalues -- 0.58813 0.59694 0.62879 0.64689 0.64975 Alpha virt. eigenvalues -- 0.67357 0.67680 0.80034 0.91007 0.91068 Alpha virt. eigenvalues -- 0.91657 0.95102 0.95148 1.00382 1.12994 Alpha virt. eigenvalues -- 1.13014 1.13261 1.13351 1.19266 1.19276 Alpha virt. eigenvalues -- 1.25312 1.25335 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79205 1.79260 1.79382 1.79657 1.80041 Alpha virt. eigenvalues -- 2.00070 2.00158 2.20162 2.20231 2.22377 Alpha virt. eigenvalues -- 2.23059 2.24528 2.42429 2.43134 2.49591 Alpha virt. eigenvalues -- 2.50268 2.50546 2.54478 2.73412 2.76093 Alpha virt. eigenvalues -- 2.76113 2.88463 2.88534 2.89598 2.89756 Alpha virt. eigenvalues -- 2.98734 3.09534 3.18111 3.18356 3.25276 Alpha virt. eigenvalues -- 3.25501 3.42268 3.45209 3.45332 3.47311 Alpha virt. eigenvalues -- 3.57028 3.58591 3.58675 3.62694 3.62968 Alpha virt. eigenvalues -- 3.80648 3.99504 4.10627 4.28301 4.29651 Alpha virt. eigenvalues -- 4.89230 4.89820 23.84051 23.84928 24.23053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928463 0.248924 0.248924 -0.022789 -0.022789 -0.022789 2 C 0.248924 4.934965 0.248964 -0.022970 -0.022970 0.412199 3 C 0.248924 0.248964 4.934965 0.412199 0.412199 -0.022970 4 H -0.022789 -0.022970 0.412199 0.597434 -0.037379 -0.007946 5 H -0.022789 -0.022970 0.412199 -0.037379 0.597434 0.003361 6 H -0.022789 0.412199 -0.022970 -0.007946 0.003361 0.597434 7 H -0.022789 0.412199 -0.022970 0.003361 -0.007946 -0.037379 8 H 0.413667 -0.022856 -0.022856 0.003361 -0.007908 0.003361 9 H 0.413667 -0.022856 -0.022856 -0.007908 0.003361 -0.007908 7 8 9 1 C -0.022789 0.413667 0.413667 2 C 0.412199 -0.022856 -0.022856 3 C -0.022970 -0.022856 -0.022856 4 H 0.003361 0.003361 -0.007908 5 H -0.007946 -0.007908 0.003361 6 H -0.037379 0.003361 -0.007908 7 H 0.597434 -0.007908 0.003361 8 H -0.007908 0.597622 -0.038051 9 H 0.003361 -0.038051 0.597622 Mulliken charges: 1 1 C -0.162488 2 C -0.165600 3 C -0.165600 4 H 0.082638 5 H 0.082638 6 H 0.082638 7 H 0.082638 8 H 0.081568 9 H 0.081568 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000649 2 C -0.000324 3 C -0.000324 APT charges: 1 1 C 0.011478 2 C 0.018506 3 C 0.018506 4 H -0.008764 5 H -0.008764 6 H -0.008764 7 H -0.008764 8 H -0.006717 9 H -0.006717 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001957 2 C 0.000979 3 C 0.000979 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0078 Z= 0.0000 Tot= 0.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9748 YY= -20.9625 ZZ= -18.6032 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7946 YY= -0.7823 ZZ= 1.5769 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.2755 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1449 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0088 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3208 YYYY= -90.9820 ZZZZ= -41.1507 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3784 XXZZ= -19.9211 YYZZ= -19.9122 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.577032493036D+01 E-N=-4.242336557413D+02 KE= 1.173390227440D+02 Exact polarizability: 36.424 -0.000 36.274 0.000 0.000 31.995 Approx polarizability: 48.972 -0.000 48.826 0.000 0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.004209687 0.000000000 2 6 -0.001774785 -0.001029218 -0.000000004 3 6 0.001774785 -0.001029218 0.000000004 4 1 -0.000885243 0.000516308 -0.001671951 5 1 -0.000885241 0.000516307 0.001671947 6 1 0.000885241 0.000516307 -0.001671947 7 1 0.000885243 0.000516308 0.001671951 8 1 -0.000000000 0.002101447 -0.003428760 9 1 0.000000000 0.002101447 0.003428760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004209687 RMS 0.001654033 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703211195 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000345 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933300562 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48065035D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.49D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.16D-02 3.89D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.96D-05 1.54D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.21D-08 5.93D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.11D-11 1.51D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.60D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17070 -10.16914 -10.16888 -0.85296 -0.60037 Alpha occ. eigenvalues -- -0.59865 -0.49668 -0.46951 -0.36723 -0.36580 Alpha occ. eigenvalues -- -0.29923 -0.29892 Alpha virt. eigenvalues -- 0.02062 0.02748 0.02759 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08606 0.08610 0.10214 Alpha virt. eigenvalues -- 0.14460 0.14508 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24145 0.24254 0.25104 0.25150 0.27949 Alpha virt. eigenvalues -- 0.28029 0.37562 0.39792 0.45971 0.45983 Alpha virt. eigenvalues -- 0.47618 0.47680 0.52072 0.57399 0.57409 Alpha virt. eigenvalues -- 0.58813 0.59694 0.62879 0.64692 0.64972 Alpha virt. eigenvalues -- 0.67371 0.67667 0.80034 0.91007 0.91068 Alpha virt. eigenvalues -- 0.91657 0.95101 0.95149 1.00382 1.12994 Alpha virt. eigenvalues -- 1.13014 1.13260 1.13351 1.19266 1.19276 Alpha virt. eigenvalues -- 1.25312 1.25335 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79159 1.79257 1.79385 1.79803 1.79941 Alpha virt. eigenvalues -- 2.00071 2.00157 2.20162 2.20209 2.22362 Alpha virt. eigenvalues -- 2.23150 2.24475 2.42440 2.43123 2.49602 Alpha virt. eigenvalues -- 2.50257 2.50546 2.54478 2.73412 2.76092 Alpha virt. eigenvalues -- 2.76114 2.88472 2.88525 2.89601 2.89753 Alpha virt. eigenvalues -- 2.98734 3.09534 3.18113 3.18354 3.25273 Alpha virt. eigenvalues -- 3.25504 3.42268 3.45236 3.45304 3.47312 Alpha virt. eigenvalues -- 3.57026 3.58607 3.58661 3.62696 3.62966 Alpha virt. eigenvalues -- 3.80647 3.99504 4.10624 4.28360 4.29594 Alpha virt. eigenvalues -- 4.89229 4.89821 23.84038 23.84942 24.23053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936991 0.248990 0.248990 -0.022956 -0.022956 -0.022956 2 C 0.248990 4.930700 0.248831 -0.022775 -0.022775 0.413182 3 C 0.248990 0.248831 4.930700 0.413182 0.413182 -0.022775 4 H -0.022956 -0.022775 0.413182 0.597551 -0.037826 -0.007896 5 H -0.022956 -0.022775 0.413182 -0.037826 0.597551 0.003361 6 H -0.022956 0.413182 -0.022775 -0.007896 0.003361 0.597551 7 H -0.022956 0.413182 -0.022775 0.003361 -0.007896 -0.037826 8 H 0.411702 -0.022884 -0.022884 0.003361 -0.007933 0.003361 9 H 0.411702 -0.022884 -0.022884 -0.007933 0.003361 -0.007933 7 8 9 1 C -0.022956 0.411702 0.411702 2 C 0.413182 -0.022884 -0.022884 3 C -0.022775 -0.022884 -0.022884 4 H 0.003361 0.003361 -0.007933 5 H -0.007896 -0.007933 0.003361 6 H -0.037826 0.003361 -0.007933 7 H 0.597551 -0.007933 0.003361 8 H -0.007933 0.597389 -0.037157 9 H 0.003361 -0.037157 0.597389 Mulliken charges: 1 1 C -0.166552 2 C -0.163567 3 C -0.163567 4 H 0.081932 5 H 0.081932 6 H 0.081932 7 H 0.081932 8 H 0.082979 9 H 0.082979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000594 2 C 0.000297 3 C 0.000297 APT charges: 1 1 C 0.020879 2 C 0.013805 3 C 0.013805 4 H -0.007395 5 H -0.007395 6 H -0.007395 7 H -0.007395 8 H -0.009454 9 H -0.009454 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001970 2 C -0.000985 3 C -0.000985 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0079 Z= -0.0000 Tot= 0.0079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9624 YY= -20.9748 ZZ= -18.6032 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7823 YY= -0.7947 ZZ= 1.5769 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.0793 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.2103 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0089 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.9735 YYYY= -91.3131 ZZZZ= -41.1507 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3865 XXZZ= -19.9122 YYZZ= -19.9211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.577032111952D+01 E-N=-4.242336480238D+02 KE= 1.173390206446D+02 Exact polarizability: 36.274 0.000 36.424 -0.000 -0.000 31.995 Approx polarizability: 48.825 0.000 48.972 -0.000 -0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.004072776 -0.000000000 2 6 0.001807723 0.001045769 0.000000004 3 6 -0.001807723 0.001045769 -0.000000004 4 1 0.000899429 -0.000525054 0.001699133 5 1 0.000899426 -0.000525053 -0.001699129 6 1 -0.000899426 -0.000525053 0.001699129 7 1 -0.000899429 -0.000525054 -0.001699133 8 1 0.000000000 -0.002032050 0.003314567 9 1 -0.000000000 -0.002032050 -0.003314567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004072776 RMS 0.001626499 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703230252 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000345 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933300178 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46992581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.17D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.89D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.47D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.91D-05. 13 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.50D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.60D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 152 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17056 -10.16957 -10.16859 -0.85296 -0.60038 Alpha occ. eigenvalues -- -0.59864 -0.49668 -0.46951 -0.36722 -0.36580 Alpha occ. eigenvalues -- -0.29923 -0.29892 Alpha virt. eigenvalues -- 0.02062 0.02748 0.02759 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08606 0.08610 0.10214 Alpha virt. eigenvalues -- 0.14461 0.14507 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24145 0.24255 0.25104 0.25151 0.27949 Alpha virt. eigenvalues -- 0.28029 0.37562 0.39792 0.45972 0.45983 Alpha virt. eigenvalues -- 0.47618 0.47680 0.52072 0.57399 0.57409 Alpha virt. eigenvalues -- 0.58813 0.59694 0.62879 0.64690 0.64974 Alpha virt. eigenvalues -- 0.67364 0.67674 0.80034 0.91007 0.91068 Alpha virt. eigenvalues -- 0.91657 0.95102 0.95149 1.00382 1.12994 Alpha virt. eigenvalues -- 1.13014 1.13261 1.13351 1.19266 1.19276 Alpha virt. eigenvalues -- 1.25312 1.25335 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79181 1.79259 1.79383 1.79719 1.80003 Alpha virt. eigenvalues -- 2.00071 2.00157 2.20162 2.20220 2.22369 Alpha virt. eigenvalues -- 2.23104 2.24502 2.42434 2.43128 2.49597 Alpha virt. eigenvalues -- 2.50263 2.50546 2.54478 2.73412 2.76092 Alpha virt. eigenvalues -- 2.76113 2.88467 2.88530 2.89600 2.89755 Alpha virt. eigenvalues -- 2.98734 3.09534 3.18112 3.18355 3.25275 Alpha virt. eigenvalues -- 3.25503 3.42268 3.45221 3.45320 3.47312 Alpha virt. eigenvalues -- 3.57027 3.58598 3.58668 3.62695 3.62967 Alpha virt. eigenvalues -- 3.80648 3.99504 4.10626 4.28330 4.29623 Alpha virt. eigenvalues -- 4.89229 4.89821 23.84045 23.84935 24.23053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932800 0.248886 0.249001 -0.022936 -0.022936 -0.022807 2 C 0.248886 4.929103 0.248925 -0.022828 -0.022828 0.413537 3 C 0.249001 0.248925 4.936489 0.411836 0.411836 -0.022908 4 H -0.022936 -0.022828 0.411836 0.597398 -0.037217 -0.007921 5 H -0.022936 -0.022828 0.411836 -0.037217 0.597398 0.003361 6 H -0.022807 0.413537 -0.022908 -0.007921 0.003361 0.597599 7 H -0.022807 0.413537 -0.022908 0.003361 -0.007921 -0.037991 8 H 0.412693 -0.022771 -0.022980 0.003361 -0.007943 0.003361 9 H 0.412693 -0.022771 -0.022980 -0.007943 0.003361 -0.007899 7 8 9 1 C -0.022807 0.412693 0.412693 2 C 0.413537 -0.022771 -0.022771 3 C -0.022908 -0.022980 -0.022980 4 H 0.003361 0.003361 -0.007943 5 H -0.007921 -0.007943 0.003361 6 H -0.037991 0.003361 -0.007899 7 H 0.597599 -0.007899 0.003361 8 H -0.007899 0.597493 -0.037602 9 H 0.003361 -0.037602 0.597493 Mulliken charges: 1 1 C -0.164585 2 C -0.162790 3 C -0.166311 4 H 0.082890 5 H 0.082890 6 H 0.081668 7 H 0.081668 8 H 0.082286 9 H 0.082286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000014 2 C 0.000546 3 C -0.000532 APT charges: 1 1 C 0.016160 2 C 0.012094 3 C 0.020235 4 H -0.009267 5 H -0.009267 6 H -0.006897 7 H -0.006897 8 H -0.008081 9 H -0.008081 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.001700 3 C 0.001701 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0078 Y= 0.0000 Z= 0.0000 Tot= 0.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6032 XY= 0.0062 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= 0.0062 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0981 YYY= 2.1777 ZZZ= 0.0000 XYY= -0.0327 XXY= -2.1775 XXZ= 0.0000 XZZ= -0.0089 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1477 YYYY= -91.1470 ZZZZ= -41.1507 XXXY= 0.0807 XXXZ= 0.0000 YYYX= 0.0888 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3824 XXZZ= -19.9167 YYZZ= -19.9166 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0044 N-N= 7.577032302517D+01 E-N=-4.242336516543D+02 KE= 1.173390216170D+02 Exact polarizability: 36.349 -0.075 36.349 0.000 -0.000 31.995 Approx polarizability: 48.899 -0.073 48.899 0.000 -0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003374 0.000001936 -0.000000010 2 6 0.003153570 0.001816740 0.000000001 3 6 0.003058993 -0.001766077 0.000000001 4 1 -0.001529225 0.000879201 -0.002877589 5 1 -0.001529225 0.000879201 0.002877588 6 1 -0.001573211 -0.000905589 0.002961909 7 1 -0.001573212 -0.000905589 -0.002961910 8 1 -0.000005532 0.000000085 0.000000004 9 1 -0.000005532 0.000000091 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153570 RMS 0.001640259 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703230252 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.71D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000345 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933300178 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.46992581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 1.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 3.17D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.89D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.47D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.91D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.50D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.60D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17056 -10.16957 -10.16859 -0.85296 -0.60038 Alpha occ. eigenvalues -- -0.59864 -0.49668 -0.46951 -0.36722 -0.36580 Alpha occ. eigenvalues -- -0.29923 -0.29892 Alpha virt. eigenvalues -- 0.02062 0.02748 0.02759 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08008 0.08012 0.08606 0.08610 0.10214 Alpha virt. eigenvalues -- 0.14461 0.14507 0.15801 0.18920 0.19082 Alpha virt. eigenvalues -- 0.24145 0.24255 0.25104 0.25151 0.27949 Alpha virt. eigenvalues -- 0.28029 0.37562 0.39792 0.45972 0.45983 Alpha virt. eigenvalues -- 0.47618 0.47680 0.52072 0.57399 0.57409 Alpha virt. eigenvalues -- 0.58813 0.59694 0.62879 0.64690 0.64974 Alpha virt. eigenvalues -- 0.67364 0.67674 0.80034 0.91007 0.91068 Alpha virt. eigenvalues -- 0.91657 0.95102 0.95149 1.00382 1.12994 Alpha virt. eigenvalues -- 1.13014 1.13261 1.13351 1.19266 1.19276 Alpha virt. eigenvalues -- 1.25312 1.25335 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79181 1.79259 1.79383 1.79719 1.80003 Alpha virt. eigenvalues -- 2.00071 2.00157 2.20162 2.20220 2.22369 Alpha virt. eigenvalues -- 2.23104 2.24502 2.42434 2.43128 2.49597 Alpha virt. eigenvalues -- 2.50263 2.50546 2.54478 2.73412 2.76092 Alpha virt. eigenvalues -- 2.76113 2.88467 2.88530 2.89600 2.89755 Alpha virt. eigenvalues -- 2.98734 3.09534 3.18112 3.18355 3.25275 Alpha virt. eigenvalues -- 3.25503 3.42268 3.45221 3.45320 3.47312 Alpha virt. eigenvalues -- 3.57027 3.58598 3.58668 3.62695 3.62967 Alpha virt. eigenvalues -- 3.80648 3.99504 4.10626 4.28330 4.29623 Alpha virt. eigenvalues -- 4.89229 4.89821 23.84045 23.84935 24.23053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932800 0.249001 0.248886 -0.022807 -0.022807 -0.022936 2 C 0.249001 4.936489 0.248925 -0.022908 -0.022908 0.411836 3 C 0.248886 0.248925 4.929103 0.413537 0.413537 -0.022828 4 H -0.022807 -0.022908 0.413537 0.597599 -0.037991 -0.007921 5 H -0.022807 -0.022908 0.413537 -0.037991 0.597599 0.003361 6 H -0.022936 0.411836 -0.022828 -0.007921 0.003361 0.597398 7 H -0.022936 0.411836 -0.022828 0.003361 -0.007921 -0.037217 8 H 0.412693 -0.022980 -0.022771 0.003361 -0.007899 0.003361 9 H 0.412693 -0.022980 -0.022771 -0.007899 0.003361 -0.007943 7 8 9 1 C -0.022936 0.412693 0.412693 2 C 0.411836 -0.022980 -0.022980 3 C -0.022828 -0.022771 -0.022771 4 H 0.003361 0.003361 -0.007899 5 H -0.007921 -0.007899 0.003361 6 H -0.037217 0.003361 -0.007943 7 H 0.597398 -0.007943 0.003361 8 H -0.007943 0.597493 -0.037602 9 H 0.003361 -0.037602 0.597493 Mulliken charges: 1 1 C -0.164585 2 C -0.166311 3 C -0.162790 4 H 0.081668 5 H 0.081668 6 H 0.082890 7 H 0.082890 8 H 0.082286 9 H 0.082286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000014 2 C -0.000532 3 C 0.000546 APT charges: 1 1 C 0.016160 2 C 0.020235 3 C 0.012094 4 H -0.006897 5 H -0.006897 6 H -0.009267 7 H -0.009267 8 H -0.008081 9 H -0.008081 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.001701 3 C -0.001700 Electronic spatial extent (au): = 156.8552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0078 Y= 0.0000 Z= -0.0000 Tot= 0.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6032 XY= -0.0062 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7884 ZZ= 1.5769 XY= -0.0062 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0981 YYY= 2.1777 ZZZ= -0.0000 XYY= 0.0327 XXY= -2.1775 XXZ= -0.0000 XZZ= 0.0089 YZZ= 0.0001 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1477 YYYY= -91.1470 ZZZZ= -41.1507 XXXY= -0.0807 XXXZ= -0.0000 YYYX= -0.0888 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3824 XXZZ= -19.9167 YYZZ= -19.9166 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0044 N-N= 7.577032302520D+01 E-N=-4.242336516544D+02 KE= 1.173390216170D+02 Exact polarizability: 36.349 0.075 36.349 0.000 0.000 31.995 Approx polarizability: 48.899 0.073 48.899 0.000 0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003374 0.000001936 0.000000010 2 6 -0.003058993 -0.001766077 -0.000000001 3 6 -0.003153570 0.001816740 -0.000000001 4 1 0.001573212 -0.000905589 0.002961910 5 1 0.001573211 -0.000905589 -0.002961909 6 1 0.001529225 0.000879201 -0.002877588 7 1 0.001529225 0.000879201 0.002877589 8 1 0.000005532 0.000000091 -0.000000005 9 1 0.000005532 0.000000085 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153570 RMS 0.001640259 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.6907913104 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.70D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933300414 A.U. after 7 cycles NFock= 7 Conv=0.65D-09 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.47934632D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.38D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.81D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.14D-02 3.90D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.87D-05 1.48D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.13D-08 5.80D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.03D-11 1.44D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.52D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 35.07 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17074 -10.17030 -10.17030 -0.85314 -0.59845 Alpha occ. eigenvalues -- -0.59845 -0.49596 -0.46909 -0.36563 -0.36563 Alpha occ. eigenvalues -- -0.29920 -0.29920 Alpha virt. eigenvalues -- 0.02053 0.02742 0.02742 0.03178 0.07396 Alpha virt. eigenvalues -- 0.08000 0.08000 0.08600 0.08600 0.10220 Alpha virt. eigenvalues -- 0.14445 0.14445 0.15674 0.18935 0.19003 Alpha virt. eigenvalues -- 0.24111 0.24111 0.25091 0.25091 0.27936 Alpha virt. eigenvalues -- 0.27936 0.37595 0.39828 0.45975 0.45975 Alpha virt. eigenvalues -- 0.47685 0.47685 0.52051 0.57403 0.57403 Alpha virt. eigenvalues -- 0.58702 0.59674 0.62701 0.64617 0.64617 Alpha virt. eigenvalues -- 0.67282 0.67282 0.79882 0.91071 0.91071 Alpha virt. eigenvalues -- 0.91621 0.95102 0.95102 1.00293 1.12970 Alpha virt. eigenvalues -- 1.12970 1.13237 1.13237 1.19284 1.19284 Alpha virt. eigenvalues -- 1.25356 1.25356 1.37853 1.41114 1.65507 Alpha virt. eigenvalues -- 1.78997 1.79003 1.79003 1.79504 1.79504 Alpha virt. eigenvalues -- 1.99713 1.99713 2.19649 2.19651 2.22190 Alpha virt. eigenvalues -- 2.22190 2.23729 2.42307 2.42307 2.49319 Alpha virt. eigenvalues -- 2.49319 2.50722 2.53718 2.73466 2.76013 Alpha virt. eigenvalues -- 2.76013 2.88407 2.88407 2.89814 2.89814 Alpha virt. eigenvalues -- 2.98742 3.09456 3.18268 3.18268 3.25477 Alpha virt. eigenvalues -- 3.25477 3.42209 3.45392 3.45392 3.47698 Alpha virt. eigenvalues -- 3.56816 3.58591 3.58591 3.62613 3.62613 Alpha virt. eigenvalues -- 3.80496 3.99669 4.09637 4.27961 4.27961 Alpha virt. eigenvalues -- 4.89206 4.89206 23.83899 23.83899 24.22077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936552 0.248490 0.248490 -0.022930 -0.022930 -0.022930 2 C 0.248490 4.936603 0.248450 -0.022928 -0.022928 0.412024 3 C 0.248490 0.248450 4.936603 0.412024 0.412024 -0.022928 4 H -0.022930 -0.022928 0.412024 0.597381 -0.037311 -0.007935 5 H -0.022930 -0.022928 0.412024 -0.037311 0.597381 0.003348 6 H -0.022930 0.412024 -0.022928 -0.007935 0.003348 0.597381 7 H -0.022930 0.412024 -0.022928 0.003348 -0.007935 -0.037311 8 H 0.412024 -0.022930 -0.022930 0.003348 -0.007935 0.003348 9 H 0.412024 -0.022930 -0.022930 -0.007935 0.003348 -0.007935 7 8 9 1 C -0.022930 0.412024 0.412024 2 C 0.412024 -0.022930 -0.022930 3 C -0.022928 -0.022930 -0.022930 4 H 0.003348 0.003348 -0.007935 5 H -0.007935 -0.007935 0.003348 6 H -0.037311 0.003348 -0.007935 7 H 0.597381 -0.007935 0.003348 8 H -0.007935 0.597384 -0.037311 9 H 0.003348 -0.037311 0.597384 Mulliken charges: 1 1 C -0.165861 2 C -0.165876 3 C -0.165876 4 H 0.082936 5 H 0.082936 6 H 0.082936 7 H 0.082936 8 H 0.082934 9 H 0.082934 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.017728 2 C 0.017720 3 C 0.017720 4 H -0.008860 5 H -0.008860 6 H -0.008860 7 H -0.008860 8 H -0.008863 9 H -0.008863 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 157.1106 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9922 YY= -20.9922 ZZ= -18.6098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7941 YY= -0.7941 ZZ= 1.5882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1758 ZZZ= -0.0000 XYY= -0.0000 XXY= -2.1758 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3796 YYYY= -91.3794 ZZZZ= -41.4024 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.4598 XXZZ= -19.9698 YYZZ= -19.9698 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.569079131041D+01 E-N=-4.240523294174D+02 KE= 1.173081008283D+02 Exact polarizability: 36.480 -0.000 36.480 -0.000 0.000 32.237 Approx polarizability: 49.052 -0.000 49.051 -0.000 0.000 44.343 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.003257050 0.000000000 2 6 -0.002817510 -0.001628229 0.000000003 3 6 0.002817510 -0.001628229 -0.000000003 4 1 -0.001231692 0.000710704 -0.002363584 5 1 -0.001231693 0.000710705 0.002363587 6 1 0.001231693 0.000710705 -0.002363587 7 1 0.001231692 0.000710704 0.002363584 8 1 0.000000000 -0.001421705 0.002362873 9 1 -0.000000000 -0.001421705 -0.002362873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257050 RMS 0.001693462 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.8498622914 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.75D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933299407 A.U. after 7 cycles NFock= 7 Conv=0.64D-09 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48746169D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.36D+01 2.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.47D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.17D-02 3.79D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.98D-05 1.58D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.25D-08 5.76D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.15D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.66D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.73 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16899 -10.16855 -10.16855 -0.85279 -0.60056 Alpha occ. eigenvalues -- -0.60056 -0.49739 -0.46993 -0.36741 -0.36741 Alpha occ. eigenvalues -- -0.29894 -0.29894 Alpha virt. eigenvalues -- 0.02071 0.02765 0.02765 0.03263 0.07465 Alpha virt. eigenvalues -- 0.08019 0.08019 0.08616 0.08616 0.10208 Alpha virt. eigenvalues -- 0.14524 0.14524 0.15931 0.18906 0.19161 Alpha virt. eigenvalues -- 0.24287 0.24287 0.25162 0.25162 0.28044 Alpha virt. eigenvalues -- 0.28044 0.37529 0.39756 0.45980 0.45980 Alpha virt. eigenvalues -- 0.47614 0.47614 0.52090 0.57405 0.57405 Alpha virt. eigenvalues -- 0.58931 0.59714 0.63087 0.65044 0.65044 Alpha virt. eigenvalues -- 0.67742 0.67742 0.80184 0.91004 0.91004 Alpha virt. eigenvalues -- 0.91693 0.95150 0.95150 1.00468 1.13038 Alpha virt. eigenvalues -- 1.13038 1.13375 1.13375 1.19259 1.19259 Alpha virt. eigenvalues -- 1.25291 1.25291 1.37834 1.41019 1.66042 Alpha virt. eigenvalues -- 1.79611 1.79645 1.79645 1.80097 1.80097 Alpha virt. eigenvalues -- 2.00513 2.00513 2.20685 2.20957 2.23336 Alpha virt. eigenvalues -- 2.23336 2.25027 2.43248 2.43248 2.50370 Alpha virt. eigenvalues -- 2.50529 2.50529 2.55237 2.73355 2.76192 Alpha virt. eigenvalues -- 2.76192 2.88585 2.88585 2.89541 2.89541 Alpha virt. eigenvalues -- 2.98724 3.09613 3.18201 3.18201 3.25304 Alpha virt. eigenvalues -- 3.25304 3.42328 3.45177 3.45177 3.46868 Alpha virt. eigenvalues -- 3.57271 3.58659 3.58659 3.63052 3.63052 Alpha virt. eigenvalues -- 3.80795 3.99339 4.11716 4.29942 4.29942 Alpha virt. eigenvalues -- 4.89843 4.89843 23.85101 23.85101 24.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928983 0.249408 0.249408 -0.022815 -0.022815 -0.022815 2 C 0.249408 4.929033 0.249369 -0.022813 -0.022813 0.413353 3 C 0.249408 0.249369 4.929032 0.413353 0.413353 -0.022813 4 H -0.022815 -0.022813 0.413353 0.597611 -0.037895 -0.007908 5 H -0.022815 -0.022813 0.413353 -0.037895 0.597611 0.003373 6 H -0.022815 0.413353 -0.022813 -0.007908 0.003373 0.597611 7 H -0.022815 0.413353 -0.022813 0.003373 -0.007908 -0.037895 8 H 0.413353 -0.022815 -0.022815 0.003373 -0.007907 0.003373 9 H 0.413353 -0.022815 -0.022815 -0.007907 0.003373 -0.007907 7 8 9 1 C -0.022815 0.413353 0.413353 2 C 0.413353 -0.022815 -0.022815 3 C -0.022813 -0.022815 -0.022815 4 H 0.003373 0.003373 -0.007907 5 H -0.007908 -0.007907 0.003373 6 H -0.037895 0.003373 -0.007907 7 H 0.597611 -0.007907 0.003373 8 H -0.007907 0.597615 -0.037895 9 H 0.003373 -0.037895 0.597615 Mulliken charges: 1 1 C -0.163245 2 C -0.163258 3 C -0.163258 4 H 0.081628 5 H 0.081628 6 H 0.081628 7 H 0.081628 8 H 0.081625 9 H 0.081625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.014611 2 C 0.014601 3 C 0.014601 4 H -0.007301 5 H -0.007301 6 H -0.007301 7 H -0.007301 8 H -0.007304 9 H -0.007304 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.5996 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9450 YY= -20.9450 ZZ= -18.5965 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7829 YY= -0.7828 ZZ= 1.5657 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1793 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1794 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.9153 YYYY= -90.9151 ZZZZ= -40.8984 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3051 XXZZ= -19.8634 YYZZ= -19.8633 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.584986229138D+01 E-N=-4.244150132441D+02 KE= 1.173699473125D+02 Exact polarizability: 36.219 0.000 36.218 0.000 -0.000 31.752 Approx polarizability: 48.747 0.000 48.747 0.000 0.000 43.602 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.003322756 -0.000000000 2 6 0.002880571 0.001661426 -0.000000003 3 6 -0.002880571 0.001661426 0.000000003 4 1 0.001260875 -0.000728325 0.002419395 5 1 0.001260876 -0.000728326 -0.002419398 6 1 -0.001260876 -0.000728326 0.002419398 7 1 -0.001260875 -0.000728325 -0.002419395 8 1 -0.000000000 0.001456604 -0.002420028 9 1 0.000000000 0.001456604 0.002420028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322756 RMS 0.001732138 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703148473 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000165 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933297055 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48358290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59953 Alpha occ. eigenvalues -- -0.59951 -0.49666 -0.46953 -0.36651 -0.36650 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02754 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14481 0.14484 0.15805 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24196 0.24197 0.25130 0.25131 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57402 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62866 0.64822 0.64849 Alpha virt. eigenvalues -- 0.67521 0.67524 0.80033 0.91036 0.91037 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00382 1.13003 Alpha virt. eigenvalues -- 1.13003 1.13308 1.13308 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65771 Alpha virt. eigenvalues -- 1.79032 1.79243 1.79498 1.79877 1.79894 Alpha virt. eigenvalues -- 2.00107 2.00114 2.20089 2.20305 2.22756 Alpha virt. eigenvalues -- 2.22835 2.24361 2.42780 2.42803 2.49919 Alpha virt. eigenvalues -- 2.49920 2.50555 2.54489 2.73410 2.76100 Alpha virt. eigenvalues -- 2.76103 2.88485 2.88490 2.89690 2.89690 Alpha virt. eigenvalues -- 2.98733 3.09534 3.18231 3.18234 3.25389 Alpha virt. eigenvalues -- 3.25392 3.42268 3.45284 3.45285 3.47282 Alpha virt. eigenvalues -- 3.57044 3.58628 3.58628 3.62822 3.62825 Alpha virt. eigenvalues -- 3.80638 3.99504 4.10677 4.28945 4.28957 Alpha virt. eigenvalues -- 4.89530 4.89535 23.84497 23.84501 24.23041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932800 0.248938 0.248938 -0.023051 -0.022697 -0.022697 2 C 0.248938 4.932840 0.248895 -0.023101 -0.022639 0.412816 3 C 0.248938 0.248895 4.932840 0.412564 0.412816 -0.022639 4 H -0.023051 -0.023101 0.412564 0.597723 -0.037601 -0.007921 5 H -0.022697 -0.022639 0.412816 -0.037601 0.597268 0.003359 6 H -0.022697 0.412816 -0.022639 -0.007921 0.003359 0.597268 7 H -0.023051 0.412564 -0.023101 0.003362 -0.007921 -0.037601 8 H 0.412694 -0.022822 -0.022930 0.003362 -0.007910 0.003360 9 H 0.412694 -0.022930 -0.022822 -0.007931 0.003360 -0.007910 7 8 9 1 C -0.023051 0.412694 0.412694 2 C 0.412564 -0.022822 -0.022930 3 C -0.023101 -0.022930 -0.022822 4 H 0.003362 0.003362 -0.007931 5 H -0.007921 -0.007910 0.003360 6 H -0.037601 0.003360 -0.007910 7 H 0.597723 -0.007931 0.003362 8 H -0.007931 0.597493 -0.037602 9 H 0.003362 -0.037602 0.597493 Mulliken charges: 1 1 C -0.164568 2 C -0.164560 3 C -0.164560 4 H 0.082595 5 H 0.081964 6 H 0.081964 7 H 0.082595 8 H 0.082286 9 H 0.082286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C -0.000002 3 C -0.000002 APT charges: 1 1 C 0.016165 2 C 0.016174 3 C 0.016174 4 H -0.009068 5 H -0.007108 6 H -0.007108 7 H -0.009068 8 H -0.008081 9 H -0.008081 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0001 Z= -0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9688 YY= -20.9686 ZZ= -18.6032 XY= 0.0000 XZ= -0.0103 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7886 YY= -0.7884 ZZ= 1.5770 XY= 0.0000 XZ= -0.0103 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1778 ZZZ= 0.0000 XYY= -0.0000 XXY= -2.1774 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0001 YYZ= -0.0000 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1485 YYYY= -91.1472 ZZZZ= -41.1507 XXXY= 0.0000 XXXZ= -0.1307 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0947 ZZZY= 0.0000 XXYY= -30.3827 XXZZ= -19.9168 YYZZ= -19.9167 XXYZ= 0.0000 YYXZ= -0.0436 ZZXY= 0.0000 N-N= 7.577031484727D+01 E-N=-4.242336141719D+02 KE= 1.173390326406D+02 Exact polarizability: 36.350 -0.000 36.349 0.145 0.000 31.995 Approx polarizability: 48.899 -0.000 48.899 0.167 -0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000876 0.000000000 2 6 0.000057809 0.000030789 -0.005913120 3 6 -0.000057809 0.000030789 0.005913120 4 1 -0.001585519 0.000932962 -0.002870570 5 1 0.001637993 -0.000964336 -0.002957396 6 1 -0.001637993 -0.000964336 0.002957396 7 1 0.001585519 0.000932962 0.002870570 8 1 -0.000031358 0.000000146 -0.000000013 9 1 0.000031358 0.000000146 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913120 RMS 0.002089726 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703149318 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933297055 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48358291D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59953 Alpha occ. eigenvalues -- -0.59951 -0.49666 -0.46953 -0.36651 -0.36650 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02754 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14481 0.14484 0.15805 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24196 0.24197 0.25130 0.25131 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57402 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62866 0.64822 0.64849 Alpha virt. eigenvalues -- 0.67521 0.67524 0.80033 0.91036 0.91037 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00382 1.13003 Alpha virt. eigenvalues -- 1.13003 1.13308 1.13308 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65771 Alpha virt. eigenvalues -- 1.79032 1.79243 1.79498 1.79877 1.79894 Alpha virt. eigenvalues -- 2.00107 2.00114 2.20089 2.20305 2.22756 Alpha virt. eigenvalues -- 2.22835 2.24361 2.42780 2.42803 2.49919 Alpha virt. eigenvalues -- 2.49920 2.50555 2.54489 2.73410 2.76100 Alpha virt. eigenvalues -- 2.76103 2.88485 2.88490 2.89690 2.89690 Alpha virt. eigenvalues -- 2.98733 3.09534 3.18231 3.18234 3.25389 Alpha virt. eigenvalues -- 3.25392 3.42268 3.45284 3.45285 3.47282 Alpha virt. eigenvalues -- 3.57044 3.58628 3.58628 3.62822 3.62825 Alpha virt. eigenvalues -- 3.80638 3.99504 4.10677 4.28945 4.28957 Alpha virt. eigenvalues -- 4.89530 4.89535 23.84497 23.84501 24.23041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932800 0.248938 0.248938 -0.022697 -0.023051 -0.023051 2 C 0.248938 4.932840 0.248895 -0.022639 -0.023101 0.412564 3 C 0.248938 0.248895 4.932840 0.412816 0.412564 -0.023101 4 H -0.022697 -0.022639 0.412816 0.597268 -0.037601 -0.007921 5 H -0.023051 -0.023101 0.412564 -0.037601 0.597723 0.003362 6 H -0.023051 0.412564 -0.023101 -0.007921 0.003362 0.597723 7 H -0.022697 0.412816 -0.022639 0.003359 -0.007921 -0.037601 8 H 0.412694 -0.022930 -0.022822 0.003360 -0.007931 0.003362 9 H 0.412694 -0.022822 -0.022930 -0.007910 0.003362 -0.007931 7 8 9 1 C -0.022697 0.412694 0.412694 2 C 0.412816 -0.022930 -0.022822 3 C -0.022639 -0.022822 -0.022930 4 H 0.003359 0.003360 -0.007910 5 H -0.007921 -0.007931 0.003362 6 H -0.037601 0.003362 -0.007931 7 H 0.597268 -0.007910 0.003360 8 H -0.007910 0.597493 -0.037602 9 H 0.003360 -0.037602 0.597493 Mulliken charges: 1 1 C -0.164568 2 C -0.164560 3 C -0.164560 4 H 0.081964 5 H 0.082595 6 H 0.082595 7 H 0.081964 8 H 0.082286 9 H 0.082286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C -0.000002 3 C -0.000002 APT charges: 1 1 C 0.016165 2 C 0.016174 3 C 0.016174 4 H -0.007108 5 H -0.009068 6 H -0.009068 7 H -0.007108 8 H -0.008081 9 H -0.008081 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9688 YY= -20.9686 ZZ= -18.6032 XY= -0.0000 XZ= 0.0103 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7886 YY= -0.7884 ZZ= 1.5770 XY= -0.0000 XZ= 0.0103 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1778 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1774 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1485 YYYY= -91.1472 ZZZZ= -41.1507 XXXY= -0.0000 XXXZ= 0.1307 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0947 ZZZY= -0.0000 XXYY= -30.3827 XXZZ= -19.9168 YYZZ= -19.9167 XXYZ= 0.0000 YYXZ= 0.0436 ZZXY= -0.0000 N-N= 7.577031493177D+01 E-N=-4.242336143643D+02 KE= 1.173390326732D+02 Exact polarizability: 36.350 0.000 36.349 -0.145 -0.000 31.995 Approx polarizability: 48.899 0.000 48.899 -0.167 -0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000867 -0.000000000 2 6 0.000057810 0.000030790 0.005913120 3 6 -0.000057810 0.000030790 -0.005913120 4 1 0.001637993 -0.000964336 0.002957396 5 1 -0.001585518 0.000932962 0.002870569 6 1 0.001585518 0.000932962 -0.002870569 7 1 -0.001637993 -0.000964336 -0.002957396 8 1 0.000031358 0.000000150 -0.000000020 9 1 -0.000031358 0.000000150 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913120 RMS 0.002089726 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703148894 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933297053 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48359988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.44D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59953 Alpha occ. eigenvalues -- -0.59951 -0.49666 -0.46953 -0.36651 -0.36650 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14481 0.14484 0.15805 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24196 0.24197 0.25130 0.25131 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57402 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62866 0.64822 0.64849 Alpha virt. eigenvalues -- 0.67521 0.67524 0.80033 0.91036 0.91037 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00382 1.13003 Alpha virt. eigenvalues -- 1.13003 1.13308 1.13308 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65771 Alpha virt. eigenvalues -- 1.79032 1.79243 1.79498 1.79878 1.79892 Alpha virt. eigenvalues -- 2.00107 2.00114 2.20089 2.20305 2.22756 Alpha virt. eigenvalues -- 2.22835 2.24361 2.42780 2.42803 2.49919 Alpha virt. eigenvalues -- 2.49920 2.50555 2.54489 2.73410 2.76100 Alpha virt. eigenvalues -- 2.76103 2.88485 2.88490 2.89690 2.89690 Alpha virt. eigenvalues -- 2.98733 3.09534 3.18231 3.18234 3.25389 Alpha virt. eigenvalues -- 3.25392 3.42268 3.45284 3.45285 3.47282 Alpha virt. eigenvalues -- 3.57044 3.58628 3.58628 3.62822 3.62825 Alpha virt. eigenvalues -- 3.80638 3.99504 4.10677 4.28945 4.28957 Alpha virt. eigenvalues -- 4.89530 4.89535 23.84497 23.84501 24.23041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932786 0.248935 0.248935 -0.022709 -0.023038 -0.022709 2 C 0.248935 4.932847 0.248900 -0.022803 -0.022945 0.412766 3 C 0.248935 0.248900 4.932847 0.412766 0.412620 -0.022803 4 H -0.022709 -0.022803 0.412766 0.597360 -0.037602 -0.007909 5 H -0.023038 -0.022945 0.412620 -0.037602 0.597622 0.003361 6 H -0.022709 0.412766 -0.022803 -0.007909 0.003361 0.597360 7 H -0.023038 0.412620 -0.022945 0.003361 -0.007933 -0.037602 8 H 0.412835 -0.022637 -0.022637 0.003360 -0.007915 0.003360 9 H 0.412543 -0.023108 -0.023108 -0.007926 0.003362 -0.007926 7 8 9 1 C -0.023038 0.412835 0.412543 2 C 0.412620 -0.022637 -0.023108 3 C -0.022945 -0.022637 -0.023108 4 H 0.003361 0.003360 -0.007926 5 H -0.007933 -0.007915 0.003362 6 H -0.037602 0.003360 -0.007926 7 H 0.597622 -0.007915 0.003362 8 H -0.007915 0.597239 -0.037601 9 H 0.003362 -0.037601 0.597764 Mulliken charges: 1 1 C -0.164539 2 C -0.164575 3 C -0.164575 4 H 0.082103 5 H 0.082467 6 H 0.082103 7 H 0.082467 8 H 0.081910 9 H 0.082638 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C -0.000005 3 C -0.000005 APT charges: 1 1 C 0.016189 2 C 0.016162 3 C 0.016162 4 H -0.007516 5 H -0.008648 6 H -0.007516 7 H -0.008648 8 H -0.006962 9 H -0.009225 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0001 Z= -0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9687 ZZ= -18.6032 XY= 0.0000 XZ= 0.0000 YZ= -0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7884 YY= -0.7885 ZZ= 1.5770 XY= 0.0000 XZ= 0.0000 YZ= -0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1772 ZZZ= -0.0000 XYY= -0.0000 XXY= -2.1776 XXZ= 0.0010 XZZ= -0.0000 YZZ= -0.0001 YYZ= -0.0010 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1474 YYYY= -91.1484 ZZZZ= -41.1507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1307 ZZZX= 0.0000 ZZZY= -0.0947 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9168 XXYZ= -0.0436 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.577031488941D+01 E-N=-4.242336142751D+02 KE= 1.173390326600D+02 Exact polarizability: 36.349 -0.000 36.349 -0.000 0.145 31.995 Approx polarizability: 48.899 -0.000 48.899 -0.000 0.167 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000083891 0.006828361 2 6 0.000020238 0.000011064 -0.003413633 3 6 -0.000020232 0.000011061 -0.003413633 4 1 0.000957131 -0.000521439 0.001696244 5 1 -0.000940003 0.000511081 0.001668214 6 1 -0.000957134 -0.000521440 0.001696250 7 1 0.000940000 0.000511079 0.001668208 8 1 -0.000000000 0.002201004 -0.003423765 9 1 -0.000000000 -0.002118518 -0.003306245 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828361 RMS 0.002089766 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703148894 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000165 0.000000 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933297053 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48359988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.85D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.19D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.09D-11 1.44D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59953 Alpha occ. eigenvalues -- -0.59951 -0.49666 -0.46953 -0.36651 -0.36650 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14481 0.14484 0.15805 0.18920 0.19081 Alpha virt. eigenvalues -- 0.24196 0.24197 0.25130 0.25131 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57402 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62866 0.64822 0.64849 Alpha virt. eigenvalues -- 0.67521 0.67524 0.80033 0.91036 0.91037 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00382 1.13003 Alpha virt. eigenvalues -- 1.13003 1.13308 1.13308 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65771 Alpha virt. eigenvalues -- 1.79032 1.79243 1.79498 1.79878 1.79892 Alpha virt. eigenvalues -- 2.00107 2.00114 2.20089 2.20305 2.22756 Alpha virt. eigenvalues -- 2.22835 2.24361 2.42780 2.42803 2.49919 Alpha virt. eigenvalues -- 2.49920 2.50555 2.54489 2.73410 2.76100 Alpha virt. eigenvalues -- 2.76103 2.88485 2.88490 2.89690 2.89690 Alpha virt. eigenvalues -- 2.98733 3.09534 3.18231 3.18234 3.25389 Alpha virt. eigenvalues -- 3.25392 3.42268 3.45284 3.45285 3.47282 Alpha virt. eigenvalues -- 3.57044 3.58628 3.58628 3.62822 3.62825 Alpha virt. eigenvalues -- 3.80638 3.99504 4.10677 4.28945 4.28957 Alpha virt. eigenvalues -- 4.89530 4.89535 23.84497 23.84501 24.23041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932786 0.248935 0.248935 -0.023038 -0.022709 -0.023038 2 C 0.248935 4.932847 0.248900 -0.022945 -0.022803 0.412620 3 C 0.248935 0.248900 4.932847 0.412620 0.412766 -0.022945 4 H -0.023038 -0.022945 0.412620 0.597622 -0.037602 -0.007933 5 H -0.022709 -0.022803 0.412766 -0.037602 0.597360 0.003361 6 H -0.023038 0.412620 -0.022945 -0.007933 0.003361 0.597622 7 H -0.022709 0.412766 -0.022803 0.003361 -0.007909 -0.037602 8 H 0.412543 -0.023108 -0.023108 0.003362 -0.007926 0.003362 9 H 0.412835 -0.022637 -0.022637 -0.007915 0.003360 -0.007915 7 8 9 1 C -0.022709 0.412543 0.412835 2 C 0.412766 -0.023108 -0.022637 3 C -0.022803 -0.023108 -0.022637 4 H 0.003361 0.003362 -0.007915 5 H -0.007909 -0.007926 0.003360 6 H -0.037602 0.003362 -0.007915 7 H 0.597360 -0.007926 0.003360 8 H -0.007926 0.597764 -0.037601 9 H 0.003360 -0.037601 0.597239 Mulliken charges: 1 1 C -0.164539 2 C -0.164575 3 C -0.164575 4 H 0.082467 5 H 0.082103 6 H 0.082467 7 H 0.082103 8 H 0.082638 9 H 0.081910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C -0.000005 3 C -0.000005 APT charges: 1 1 C 0.016189 2 C 0.016162 3 C 0.016162 4 H -0.008648 5 H -0.007516 6 H -0.008648 7 H -0.007516 8 H -0.009225 9 H -0.006962 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9687 ZZ= -18.6032 XY= -0.0000 XZ= 0.0000 YZ= 0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7884 YY= -0.7885 ZZ= 1.5770 XY= -0.0000 XZ= 0.0000 YZ= 0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1772 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1776 XXZ= -0.0010 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0010 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1474 YYYY= -91.1484 ZZZZ= -41.1507 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.1307 ZZZX= 0.0000 ZZZY= 0.0947 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9168 XXYZ= 0.0436 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.577031488940D+01 E-N=-4.242336142751D+02 KE= 1.173390326600D+02 Exact polarizability: 36.349 0.000 36.349 -0.000 -0.145 31.995 Approx polarizability: 48.899 0.000 48.899 -0.000 -0.167 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000083891 -0.006828361 2 6 0.000020232 0.000011061 0.003413633 3 6 -0.000020238 0.000011064 0.003413633 4 1 -0.000940000 0.000511079 -0.001668208 5 1 0.000957134 -0.000521440 -0.001696250 6 1 0.000940003 0.000511081 -0.001668214 7 1 -0.000957131 -0.000521439 -0.001696244 8 1 0.000000000 -0.002118518 0.003306245 9 1 0.000000000 0.002201004 0.003423765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828361 RMS 0.002089766 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703267557 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= 0.000000 -0.000000 0.000755 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933296108 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48354563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.79D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.18D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.08D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59952 Alpha occ. eigenvalues -- -0.59952 -0.49670 -0.46949 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02061 0.02753 0.02754 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14484 0.15800 0.18920 0.19085 Alpha virt. eigenvalues -- 0.24192 0.24192 0.25133 0.25133 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37561 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47650 0.47650 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58812 0.59694 0.62898 0.64811 0.64811 Alpha virt. eigenvalues -- 0.67532 0.67532 0.80031 0.91037 0.91037 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00383 1.12991 Alpha virt. eigenvalues -- 1.12991 1.13320 1.13320 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65772 Alpha virt. eigenvalues -- 1.79272 1.79272 1.79301 1.79844 1.79844 Alpha virt. eigenvalues -- 2.00118 2.00118 2.20084 2.20305 2.22750 Alpha virt. eigenvalues -- 2.22750 2.24464 2.42781 2.42781 2.49936 Alpha virt. eigenvalues -- 2.49936 2.50543 2.54481 2.73411 2.76098 Alpha virt. eigenvalues -- 2.76098 2.88474 2.88474 2.89706 2.89706 Alpha virt. eigenvalues -- 2.98731 3.09537 3.18229 3.18229 3.25393 Alpha virt. eigenvalues -- 3.25393 3.42269 3.45284 3.45284 3.47283 Alpha virt. eigenvalues -- 3.57043 3.58629 3.58629 3.62825 3.62825 Alpha virt. eigenvalues -- 3.80631 3.99504 4.10691 4.28945 4.28945 Alpha virt. eigenvalues -- 4.89533 4.89533 23.84500 23.84500 24.23038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932797 0.248937 0.248937 -0.023144 -0.022604 -0.023144 2 C 0.248937 4.932848 0.248898 -0.023142 -0.022602 0.412968 3 C 0.248937 0.248898 4.932848 0.412968 0.412412 -0.023142 4 H -0.023144 -0.023142 0.412968 0.597396 -0.037602 -0.007921 5 H -0.022604 -0.022602 0.412412 -0.037602 0.597592 0.003361 6 H -0.023144 0.412968 -0.023142 -0.007921 0.003361 0.597396 7 H -0.022604 0.412412 -0.022602 0.003361 -0.007921 -0.037602 8 H 0.412412 -0.022604 -0.022604 0.003361 -0.007921 0.003361 9 H 0.412968 -0.023144 -0.023144 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.022604 0.412412 0.412968 2 C 0.412412 -0.022604 -0.023144 3 C -0.022602 -0.022604 -0.023144 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037602 0.003361 -0.007921 7 H 0.597592 -0.007921 0.003361 8 H -0.007921 0.597596 -0.037602 9 H 0.003361 -0.037602 0.597400 Mulliken charges: 1 1 C -0.164556 2 C -0.164571 3 C -0.164571 4 H 0.082644 5 H 0.081924 6 H 0.082644 7 H 0.081924 8 H 0.081921 9 H 0.082641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016174 2 C 0.016165 3 C 0.016165 4 H -0.008378 5 H -0.007789 6 H -0.008378 7 H -0.007789 8 H -0.007791 9 H -0.008380 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0086 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6032 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.1775 ZZZ= -0.0597 XYY= -0.0000 XXY= -2.1775 XXZ= -0.0285 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0285 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1479 YYYY= -91.1477 ZZZZ= -41.1504 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0109 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9166 XXYZ= -0.0109 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.577032675566D+01 E-N=-4.242336494478D+02 KE= 1.173390326238D+02 Exact polarizability: 36.349 -0.000 36.349 0.000 -0.000 31.994 Approx polarizability: 48.899 -0.000 48.899 0.000 -0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000040663 0.004810525 2 6 0.000038295 0.000020504 0.004810419 3 6 -0.000038291 0.000020502 0.004810419 4 1 -0.001341510 0.000774108 -0.002376688 5 1 0.001376348 -0.000794995 -0.002433746 6 1 0.001341508 0.000774107 -0.002376684 7 1 -0.001376350 -0.000794996 -0.002433749 8 1 -0.000000000 0.001589968 -0.002434450 9 1 -0.000000000 -0.001548537 -0.002376045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810525 RMS 0.002098668 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7703267553 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-77271/524/Gau-666006.chk" B after Tr= -0.000000 0.000000 -0.000755 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38989493. 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) = -117.933296108 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 12 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.48354189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=38960126. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.20D-15 3.33D-09 XBig12= 2.37D+01 2.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.20D-15 3.33D-09 XBig12= 1.82D+00 4.46D-01. 27 vectors produced by pass 2 Test12= 4.20D-15 3.33D-09 XBig12= 2.15D-02 3.79D-02. 27 vectors produced by pass 3 Test12= 4.20D-15 3.33D-09 XBig12= 4.92D-05 1.52D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 3.33D-09 XBig12= 6.18D-08 5.78D-05. 12 vectors produced by pass 5 Test12= 4.20D-15 3.33D-09 XBig12= 4.08D-11 1.45D-06. 4 vectors produced by pass 6 Test12= 4.20D-15 3.33D-09 XBig12= 2.59D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 30 vectors. Isotropic polarizability for W= 0.000000 34.90 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. ********************************************************************** Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59952 Alpha occ. eigenvalues -- -0.59952 -0.49670 -0.46949 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02061 0.02753 0.02754 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14484 0.14484 0.15800 0.18920 0.19085 Alpha virt. eigenvalues -- 0.24192 0.24192 0.25133 0.25133 0.27989 Alpha virt. eigenvalues -- 0.27989 0.37561 0.39793 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47650 0.47650 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58812 0.59694 0.62898 0.64811 0.64811 Alpha virt. eigenvalues -- 0.67532 0.67532 0.80031 0.91037 0.91037 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00383 1.12991 Alpha virt. eigenvalues -- 1.12991 1.13320 1.13320 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65772 Alpha virt. eigenvalues -- 1.79272 1.79272 1.79301 1.79844 1.79844 Alpha virt. eigenvalues -- 2.00118 2.00118 2.20084 2.20305 2.22750 Alpha virt. eigenvalues -- 2.22750 2.24464 2.42781 2.42781 2.49936 Alpha virt. eigenvalues -- 2.49936 2.50543 2.54481 2.73411 2.76098 Alpha virt. eigenvalues -- 2.76098 2.88474 2.88474 2.89706 2.89706 Alpha virt. eigenvalues -- 2.98731 3.09537 3.18229 3.18229 3.25393 Alpha virt. eigenvalues -- 3.25393 3.42269 3.45284 3.45284 3.47283 Alpha virt. eigenvalues -- 3.57043 3.58629 3.58629 3.62825 3.62825 Alpha virt. eigenvalues -- 3.80631 3.99504 4.10691 4.28945 4.28945 Alpha virt. eigenvalues -- 4.89533 4.89533 23.84500 23.84500 24.23038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932797 0.248937 0.248937 -0.022604 -0.023144 -0.022604 2 C 0.248937 4.932848 0.248898 -0.022602 -0.023142 0.412412 3 C 0.248937 0.248898 4.932848 0.412412 0.412968 -0.022602 4 H -0.022604 -0.022602 0.412412 0.597592 -0.037602 -0.007921 5 H -0.023144 -0.023142 0.412968 -0.037602 0.597396 0.003361 6 H -0.022604 0.412412 -0.022602 -0.007921 0.003361 0.597592 7 H -0.023144 0.412968 -0.023142 0.003361 -0.007921 -0.037602 8 H 0.412968 -0.023144 -0.023144 0.003361 -0.007921 0.003361 9 H 0.412412 -0.022604 -0.022604 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.023144 0.412968 0.412412 2 C 0.412968 -0.023144 -0.022604 3 C -0.023142 -0.023144 -0.022604 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037602 0.003361 -0.007921 7 H 0.597396 -0.007921 0.003361 8 H -0.007921 0.597400 -0.037602 9 H 0.003361 -0.037602 0.597596 Mulliken charges: 1 1 C -0.164556 2 C -0.164571 3 C -0.164571 4 H 0.081924 5 H 0.082644 6 H 0.081924 7 H 0.082644 8 H 0.082641 9 H 0.081921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000003 3 C -0.000003 APT charges: 1 1 C 0.016174 2 C 0.016165 3 C 0.016165 4 H -0.007789 5 H -0.008378 6 H -0.007789 7 H -0.008378 8 H -0.008380 9 H -0.007791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000001 3 C -0.000001 Electronic spatial extent (au): = 156.8552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0086 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9687 YY= -20.9686 ZZ= -18.6032 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1775 ZZZ= 0.0597 XYY= 0.0000 XXY= -2.1775 XXZ= 0.0285 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0285 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1479 YYYY= -91.1477 ZZZZ= -41.1504 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0109 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -30.3826 XXZZ= -19.9167 YYZZ= -19.9166 XXYZ= 0.0109 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.577032675527D+01 E-N=-4.242336494469D+02 KE= 1.173390326236D+02 Exact polarizability: 36.349 0.000 36.349 0.000 0.000 31.994 Approx polarizability: 48.899 0.000 48.899 0.000 0.000 43.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000040663 -0.004810525 2 6 0.000038291 0.000020502 -0.004810419 3 6 -0.000038295 0.000020504 -0.004810419 4 1 0.001376350 -0.000794996 0.002433749 5 1 -0.001341508 0.000774107 0.002376684 6 1 -0.001376348 -0.000794995 0.002433746 7 1 0.001341510 0.000774108 0.002376688 8 1 0.000000000 -0.001548537 0.002376045 9 1 0.000000000 0.001589968 0.002434450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810525 RMS 0.002098668 NDeriv= 21 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 5 Difference= 5.5991664040D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 1 Difference= 8.0212354458D-03 Recovering previously computed normal modes. 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 E" E" A2" Frequencies -- 744.4015 744.4016 862.9451 Red. masses -- 1.0217 1.0217 1.0446 Frc consts -- 0.3336 0.3336 0.4583 IR Inten -- 0.0000 0.0000 0.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.03 2 6 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 3 6 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 -0.03 4 1 -0.33 -0.25 0.09 0.13 -0.33 -0.16 -0.31 0.18 0.20 5 1 0.33 0.25 0.09 -0.13 0.33 -0.16 0.31 -0.18 0.20 6 1 0.33 -0.25 0.09 0.13 0.33 0.16 0.31 0.18 0.20 7 1 -0.33 0.25 0.09 -0.13 -0.33 0.16 -0.31 -0.18 0.20 8 1 0.00 -0.32 -0.18 0.44 0.00 0.00 -0.00 0.36 0.20 9 1 -0.00 0.32 -0.18 -0.44 -0.00 0.00 -0.00 -0.36 0.20 4 5 6 E' E' E' Frequencies -- 872.0604 872.0605 1052.1445 Red. masses -- 3.9233 3.9233 1.2464 Frc consts -- 1.7579 1.7579 0.8130 IR Inten -- 19.4990 19.4977 10.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.00 -0.00 0.00 0.31 0.00 -0.12 -0.00 -0.00 2 6 -0.16 -0.26 -0.00 0.26 -0.13 0.00 -0.01 0.06 0.00 3 6 -0.16 0.26 -0.00 -0.26 -0.13 -0.00 -0.01 -0.06 0.00 4 1 -0.09 0.29 -0.03 -0.29 -0.25 -0.02 0.14 0.25 0.02 5 1 -0.09 0.29 0.03 -0.29 -0.25 0.02 0.14 0.25 -0.02 6 1 -0.09 -0.29 0.03 0.29 -0.25 -0.02 0.14 -0.25 -0.02 7 1 -0.09 -0.29 -0.03 0.29 -0.25 0.02 0.14 -0.25 0.02 8 1 0.42 0.00 0.00 0.00 0.26 -0.03 0.57 -0.00 -0.00 9 1 0.42 -0.00 0.00 0.00 0.26 0.03 0.57 0.00 -0.00 7 8 9 E' A2' A1" Frequencies -- 1052.1447 1090.1480 1150.9831 Red. masses -- 1.2464 1.4266 1.0078 Frc consts -- 0.8130 0.9989 0.7866 IR Inten -- 10.0568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.11 0.00 0.00 0.00 -0.00 -0.00 2 6 0.06 -0.08 0.00 0.06 -0.10 -0.00 0.00 0.00 0.00 3 6 -0.06 -0.08 -0.00 0.06 0.10 -0.00 -0.00 0.00 -0.00 4 1 0.25 0.43 -0.01 -0.20 -0.35 -0.00 0.20 0.35 0.00 5 1 0.25 0.43 0.01 -0.20 -0.35 0.00 -0.20 -0.35 0.00 6 1 -0.25 0.43 -0.01 -0.20 0.35 0.00 0.20 -0.35 -0.00 7 1 -0.25 0.43 0.01 -0.20 0.35 -0.00 -0.20 0.35 -0.00 8 1 0.00 -0.01 -0.02 0.40 -0.00 0.00 0.41 -0.00 -0.00 9 1 0.00 -0.01 0.02 0.40 0.00 0.00 -0.41 -0.00 0.00 10 11 12 A1' E" E" Frequencies -- 1205.6044 1213.5763 1213.5763 Red. masses -- 2.7977 1.4487 1.4487 Frc consts -- 2.3958 1.2571 1.2571 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.00 -0.00 -0.00 0.16 -0.00 0.00 -0.00 2 6 -0.20 -0.12 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.14 3 6 0.20 -0.12 0.00 -0.00 -0.00 -0.08 0.00 -0.00 -0.14 4 1 0.32 -0.18 -0.06 -0.01 0.39 0.04 -0.40 0.01 0.08 5 1 0.32 -0.18 0.06 0.01 -0.39 0.04 0.40 -0.01 0.08 6 1 -0.32 -0.18 -0.06 0.01 0.39 0.04 -0.40 -0.01 -0.08 7 1 -0.32 -0.18 0.06 -0.01 -0.39 0.04 0.40 0.01 -0.08 8 1 -0.00 0.37 0.06 0.00 -0.40 -0.09 0.39 0.00 0.00 9 1 0.00 0.37 -0.06 -0.00 0.40 -0.09 -0.39 -0.00 0.00 13 14 15 E' E' A1' Frequencies -- 1475.9306 1475.9307 1519.8777 Red. masses -- 1.0871 1.0871 1.3017 Frc consts -- 1.3952 1.3952 1.7716 IR Inten -- 0.8410 0.8411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 2 6 -0.05 -0.02 -0.00 -0.02 -0.03 -0.00 -0.08 -0.05 0.00 3 6 -0.05 0.02 -0.00 0.02 -0.03 0.00 0.08 -0.05 -0.00 4 1 0.36 -0.20 -0.29 -0.20 0.13 0.17 -0.27 0.16 0.25 5 1 0.36 -0.20 0.29 -0.20 0.13 -0.17 -0.27 0.16 -0.25 6 1 0.36 0.20 0.29 0.20 0.13 0.17 0.27 0.16 0.25 7 1 0.36 0.20 -0.29 0.20 0.13 -0.17 0.27 0.16 -0.25 8 1 0.02 0.00 0.00 0.00 0.47 0.33 0.00 -0.31 -0.25 9 1 0.02 0.00 -0.00 -0.00 0.47 -0.33 -0.00 -0.31 0.25 16 17 18 E' E' A1' Frequencies -- 3123.4772 3123.4775 3129.8394 Red. masses -- 1.0502 1.0502 1.0614 Frc consts -- 6.0365 6.0365 6.1261 IR Inten -- 25.8234 25.8233 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.04 -0.00 2 6 -0.04 -0.02 -0.00 0.02 0.01 0.00 0.03 0.02 -0.00 3 6 -0.04 0.02 -0.00 -0.02 0.01 -0.00 -0.03 0.02 0.00 4 1 0.23 -0.13 0.43 0.13 -0.08 0.25 0.18 -0.10 0.35 5 1 0.23 -0.13 -0.43 0.13 -0.08 -0.25 0.18 -0.10 -0.35 6 1 0.23 0.13 -0.43 -0.13 -0.08 0.25 -0.18 -0.10 0.35 7 1 0.23 0.13 0.43 -0.13 -0.08 -0.25 -0.18 -0.10 -0.35 8 1 0.00 -0.00 0.00 0.00 -0.30 0.49 -0.00 0.21 -0.35 9 1 0.00 -0.00 -0.00 -0.00 -0.30 -0.49 0.00 0.21 0.35 19 20 21 E" E" A2" Frequencies -- 3196.6069 3196.6071 3218.4814 Red. masses -- 1.1197 1.1197 1.1155 Frc consts -- 6.7413 6.7413 6.8082 IR Inten -- 0.0000 0.0000 31.3172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.00 -0.06 2 6 0.00 0.00 0.07 -0.00 -0.00 0.04 -0.00 -0.00 -0.06 3 6 -0.00 0.00 -0.07 -0.00 0.00 0.04 -0.00 0.00 -0.06 4 1 0.23 -0.14 0.42 -0.14 0.07 -0.24 0.19 -0.11 0.34 5 1 -0.23 0.14 0.42 0.14 -0.07 -0.24 -0.19 0.11 0.34 6 1 0.23 0.14 -0.42 0.14 0.07 -0.24 -0.19 -0.11 0.34 7 1 -0.23 -0.14 -0.42 -0.14 -0.07 -0.24 0.19 0.11 0.34 8 1 0.00 0.00 -0.00 0.00 -0.31 0.48 0.00 -0.22 0.34 9 1 -0.00 -0.00 -0.00 -0.00 0.31 0.48 0.00 0.22 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.405628 89.405628 143.117104 X 1.000000 0.000000 0.000000 Y -0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.96877 0.96877 0.60520 Rotational constants (GHZ): 20.18599 20.18599 12.61024 Zero-point vibrational energy 212542.2 (Joules/Mol) 50.79880 (Kcal/Mol) Vibrational temperatures: 1071.03 1071.03 1241.59 1254.70 1254.70 (Kelvin) 1513.80 1513.80 1568.48 1656.01 1734.60 1746.07 1746.07 2123.53 2123.54 2186.77 4493.99 4493.99 4503.14 4599.20 4599.20 4630.68 Zero-point correction= 0.080953 (Hartree/Particle) Thermal correction to Energy= 0.084330 Thermal correction to Enthalpy= 0.085274 Thermal correction to Gibbs Free Energy= 0.058358 Sum of electronic and zero-point Energies= -117.852413 Sum of electronic and thermal Energies= -117.849036 Sum of electronic and thermal Enthalpies= -117.848092 Sum of electronic and thermal Free Energies= -117.875008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.918 11.088 56.650 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.135 Rotational 0.889 2.981 18.103 Vibrational 51.140 5.126 1.412 Q Log10(Q) Ln(Q) Total Bot 0.143681D-26 -26.842601 -61.807372 Total V=0 0.247274D+11 10.393178 23.931176 Vib (Bot) 0.664414D-37 -37.177561 -85.604499 Vib (V=0) 0.114345D+01 0.058217 0.134050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030056 16.187301 Rotational 0.201792D+04 3.304905 7.609825 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000011 -0.000000000 0.000000018 2 6 0.000000011 0.000000000 -0.000000018 3 6 -0.000000021 0.000000000 0.000000000 4 1 0.000000032 -0.000000028 0.000000000 5 1 0.000000032 0.000000028 0.000000000 6 1 -0.000000016 -0.000000028 0.000000028 7 1 -0.000000016 0.000000028 0.000000028 8 1 -0.000000016 0.000000028 -0.000000028 9 1 -0.000000016 -0.000000028 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000032 RMS 0.000000021 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 0.0000000000000 0.8697502814446 -0.0000000000000 C -0.7532258386797 -0.4348751407223 0.0000000000000 C 0.7532258386797 -0.4348751407223 0.0000000000000 H 1.2621601409525 -0.7287084971393 0.9091100731691 H 1.2621601409525 -0.7287084971393 -0.9091100731691 H -1.2621601409525 -0.7287084971393 0.9091100731691 H -1.2621601409525 -0.7287084971393 -0.9091100731691 H 0.0000000000000 1.4574169942787 -0.9091100731691 H 0.0000000000000 1.4574169942787 0.9091100731691 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : D3H Rotor Type : Oblate Symmetric Top Inertia moments : X= 89.40563 , Y= 89.40563 , Z= 143.11710 Representation : IIIl Representation, Iy < Ix < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Z from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 21 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 3,j= 3,k= 5,l= 5 - Fjjii = 114.77008096 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 7,k= 7 - Fjik and Fijk differ by 15.8% WARNING: Unreliable CUBIC force constant i= 9,j= 2,k= 2 - Fjik and Fijk differ by 14.4% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 9 - Fjik and Fijk differ by 17.8% WARNING: Unreliable CUBIC force constant i= 16,j= 2,k= 7 - Fjik and MEAN(Fijk,Fjik) differ by 16.3% WARNING: Unreliable CUBIC force constant i= 16,j= 6,k= 1 - Fjik and Fijk differ by 20.2% WARNING: Unreliable CUBIC force constant i= 6,j= 16,k= 1 - Fjik and MEAN(Fijk,Fjik) differ by 10.0% WARNING: Unreliable CUBIC force constant i= 6,j= 6,k= 9 - Fjik and Fijk differ by 19.9% Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A1' ------------------ 3 Vibrations with frequencies: 3129.84 1519.88 1205.60 Representation A1" ------------------ 1 Vibrations with frequencies: 1150.98 Representation A2' ------------------ Z Rotation 1 Vibrations with frequencies: 1090.15 Representation A2" ------------------ Z Translation 2 Vibrations with frequencies: 3218.48 862.95 Representation E' (doubly degenerate) ------------------------------------- X Translation Y Translation 4 Vibrations with frequencies: 3123.48 1475.93 1052.14 872.06 Representation E" (doubly degenerate) ------------------------------------- X Rotation Y Rotation 3 Vibrations with frequencies: 3196.61 1213.58 744.40 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 14a| 14b| 7| 11a| 11b| 10a| 10b| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 3| 13a| 13b| 9a| 9b| 2| 8a| 8b| 1| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 19| 20| 21| (A) | 12a| 12b| 6| ----+------+------+------+ NOTE: Degenerate modes are referenced by the same number in the following Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" WARNING: Symmetry operations not available for non-Abelian groups. ================================================== Symm. Relations between Property/Energy derivativ. ================================================== Cut-offs for symmetry --------------------- - zero on 3rd derivs.: .50000D-03 attoJoule - zero on 4th derivs.: .50000D-03 - diff on 3rd derivs.: 2.0 % - diff on 4th derivs.: 2.0 Legend: ------- i : non-degenerate mode s,t,u : degenerate modes. 1,2 are appended to individuate modes with same degen. freq. NOTE: 1,2 are replace by letters a,b in the actual test F3 : cubic force constants F4 : quartic force constants D1+ : first electric dipole derivatives D2+ : second electric dipole derivatives D3+ : third electric dipole derivatives + = x, y or z Nonvanishing terms and symmetry relations ----------------------------------------- All terms non present in the table and function of at least 1 degenerate mode are null. The first 3 columns specify the irreducible representation for which the rule(s) in 5th column are applicable. "*" specifies any representation. The 4th column specifies the roman numerals attribuited to each different force. Values are non-null only if derivatives are wrt an even num. of normal modes with " symmetry. Symbols '/" will be dropped here. s | | | | RULE E | | | I | F3(s1,s1,s1)=-F3(s1,s2,s2) E | | | II | F3(s2,s2,s2)=-F3(s1,s1,s2) E | | | I | F4(s1,s1,s1,s1)=F4(s2,s2,s2,s2)=3F4(s1,s1,s2,s2) ---+----+----+------+-------------------------------------------------- i | s | | | RULE A1 | E | | III | F3(i,s1,s1)=-F3(i,s2,s2) * | E | | | F4(i,i,s1,s1)=F4(i,i,s2,s2) ---+----+----+------+-------------------------------------------------- s | t | | | RULE E | E | | I | F3(s1,s1,t1)=-F3(s2,s2,t1)=-F3(s1,s2,t2) E | E | | II | F4(s1,s1,t1,t1)=F4(s2,s2,t2,t2) E | E | | III | F4(s1,s1,t2,t2)=F4(s2,s2,t1,t1) ---+----+----+------+-------------------------------------------------- i | s | t | | RULE A1 | E | E | I | F3(i,s1,t1)=F3(i,s2,t2) A2 | E | E | I | F3(i,s1,t1)=F3(i,s2,t2) ---+----+----+------+-------------------------------------------------- s | t | u | | RULE E | E | E | I | F3(s1,t1,u1)=-F3(s2,t2,u1)=-F3(s1,t2,u2)= | | | |-F3(s2,t1,u2) Analysis of symmetry relations in cubic force constants ------------------------------------------------------- F( 9a, 8a, 8a) & F( 9a, 8b, 8b): Diff.: 2.1% F( 10a, 9a, 9a) & F( 10a, 9b, 9b): Diff.: 3.7% F( 10a, 9a, 9a) & F( 10b, 9b, 9a): Diff.: 2.1% F( 11a, 9a, 9a) & F( 11b, 9b, 9a): Diff.: 2.6% F( 11a, 10a, 9a) & F( 11a, 10b, 9b): Diff.: 2.4% F( 11a, 10a, 9a) & F( 11b, 10a, 9b): Diff.: 2.2% F( 11a, 10a, 9a) & F( 11b, 10b, 9a): Diff.: 2.2% F( 14a, 8b, 6 ) & F( 14b, 8a, 6 ): Diff.: 2.2% F( 14a, 13a, 1 ) & F( 14b, 13b, 1 ): Diff.: 4.6% F( 14a, 13a, 10a) & F( 14b, 13b, 10a): Diff.: 3.6% F( 14b, 13b, 10a) & F( 14a, 13b, 10b): Diff.: 4.1% F( 14b, 13b, 10a) & F( 14b, 13a, 10b): Diff.: 2.7% F( 14a, 14a, 9a) & F( 14b, 14b, 9a): Diff.: 3.9% F( 14a, 14b, 9b) & F( 14b, 14b, 9a): Diff.: 3.8% Total of errors found: 14 Analysis of symmetry relations in quartic force constants --------------------------------------------------------- F( 8a, 8a, 1 , 1 ) & F( 8b, 8b, 1 , 1 ): Diff.: 5.2% F( 8a, 8a, 2 , 2 ) & F( 8b, 8b, 2 , 2 ): Diff.: 28.4% F( 8a, 8a, 3 , 3 ) & F( 8b, 8b, 3 , 3 ): Diff.: 57.2% F( 8a, 8a, 4 , 4 ) & F( 8b, 8b, 4 , 4 ): Diff.: 30.7% F( 8a, 8a, 5 , 5 ) & F( 8b, 8b, 5 , 5 ): Diff.: 25.9% F( 8a, 8a, 6 , 6 ) & F( 8b, 8b, 6 , 6 ): Diff.: 4.7% F( 8a, 8a, 7 , 7 ) & F( 8b, 8b, 7 , 7 ): Diff.: 23.7% F( 8a, 8a, 8a, 8a) & F( 8a, 8a, 8b, 8b): Diff.: 4.0% F( 8a, 8a, 8a, 8a) & F( 8b, 8b, 8b, 8b): Diff.: 6.8% F( 8a, 8a, 8b, 8b) & F( 8b, 8b, 8b, 8b): Diff.: 2.9% F( 9a, 9a, 1 , 1 ) & F( 9b, 9b, 1 , 1 ): Diff.: 25.8% F( 9a, 9a, 2 , 2 ) & F( 9b, 9b, 2 , 2 ): Diff.: 40.6% F( 9a, 9a, 3 , 3 ) & F( 9b, 9b, 3 , 3 ): Diff.: 70.2% F( 9a, 9a, 4 , 4 ) & F( 9b, 9b, 4 , 4 ): Diff.: 36.2% F( 9a, 9a, 5 , 5 ) & F( 9b, 9b, 5 , 5 ): Diff.: 38.9% F( 9a, 9a, 6 , 6 ) & F( 9b, 9b, 6 , 6 ): Diff.: 19.3% F( 9a, 9a, 7 , 7 ) & F( 9b, 9b, 7 , 7 ): Diff.: 33.0% F( 9a, 9a, 8a, 8a) & F( 9b, 9b, 8b, 8b): Diff.: 33.9% F( 9a, 9a, 8b, 8b) & F( 9b, 9b, 8a, 8a): Diff.: 9.2% F( 9a, 9a, 9a, 9a) & F( 9a, 9a, 9b, 9b): Diff.: 42.5% F( 9a, 9a, 9a, 9a) & F( 9b, 9b, 9b, 9b): Diff.: 58.2% F( 9a, 9a, 9b, 9b) & F( 9b, 9b, 9b, 9b): Diff.: 75.9% F( 10a, 10a, 1 , 1 ) & F( 10b, 10b, 1 , 1 ): Diff.: 2.9% F( 10a, 10a, 2 , 2 ) & F( 10b, 10b, 2 , 2 ): Diff.: 6.9% F( 10a, 10a, 3 , 3 ) & F( 10b, 10b, 3 , 3 ): Diff.: 11.3% F( 10a, 10a, 4 , 4 ) & F( 10b, 10b, 4 , 4 ): Diff.: 4.2% F( 10a, 10a, 5 , 5 ) & F( 10b, 10b, 5 , 5 ): Diff.: 4.0% F( 10a, 10a, 6 , 6 ) & F( 10b, 10b, 6 , 6 ): Diff.: 2.5% F( 10a, 10a, 7 , 7 ) & F( 10b, 10b, 7 , 7 ): Diff.: 6.3% F( 10a, 10a, 8a, 8a) & F( 10b, 10b, 8b, 8b): Diff.: 49.8% F( 10a, 10a, 8b, 8b) & F( 10b, 10b, 8a, 8a): Diff.: 17.8% F( 10a, 10a, 9a, 9a) & F( 10b, 10b, 9b, 9b): Diff.: 35.4% F( 10a, 10a, 9b, 9b) & F( 10b, 10b, 9a, 9a): Diff.: 41.0% F( 10a, 10a, 10a, 10a) & F( 10a, 10a, 10b, 10b): Diff.: 49.4% F( 10a, 10a, 10a, 10a) & F( 10b, 10b, 10b, 10b): Diff.: 6.0% F( 10a, 10a, 10b, 10b) & F( 10b, 10b, 10b, 10b): Diff.: 46.2% F( 11a, 11a, 1 , 1 ) & F( 11b, 11b, 1 , 1 ): Diff.: 100.0% F( 11a, 11a, 2 , 2 ) & F( 11b, 11b, 2 , 2 ): Diff.: 13.6% F( 11a, 11a, 3 , 3 ) & F( 11b, 11b, 3 , 3 ): Diff.: 20.7% F( 11a, 11a, 4 , 4 ) & F( 11b, 11b, 4 , 4 ): Diff.: 9.7% F( 11a, 11a, 5 , 5 ) & F( 11b, 11b, 5 , 5 ): Diff.: 12.6% F( 11a, 11a, 6 , 6 ) & F( 11b, 11b, 6 , 6 ): Diff.: 37.2% F( 11a, 11a, 7 , 7 ) & F( 11b, 11b, 7 , 7 ): Diff.: 17.4% F( 11a, 11a, 8a, 8a) & F( 11b, 11b, 8b, 8b): Diff.: 20.0% F( 11a, 11a, 8b, 8b) & F( 11b, 11b, 8a, 8a): Diff.: 10.1% F( 11a, 11a, 9a, 9a) & F( 11b, 11b, 9b, 9b): Diff.: 69.2% F( 11a, 11a, 9b, 9b) & F( 11b, 11b, 9a, 9a): Diff.: 55.2% F( 11a, 11a, 10b, 10b) & F( 11b, 11b, 10a, 10a): Diff.: 21.0% F( 11a, 11a, 11a, 11a) & F( 11a, 11a, 11b, 11b): Diff.: 44.6% F( 11a, 11a, 11a, 11a) & F( 11b, 11b, 11b, 11b): Diff.: 35.4% F( 11a, 11a, 11b, 11b) & F( 11b, 11b, 11b, 11b): Diff.: 64.2% F( 12a, 12a, 1 , 1 ) & F( 12b, 12b, 1 , 1 ): Diff.: 4.6% F( 12a, 12a, 2 , 2 ) & F( 12b, 12b, 2 , 2 ): Diff.: 20.9% F( 12a, 12a, 3 , 3 ) & F( 12b, 12b, 3 , 3 ): Diff.: 95.5% F( 12a, 12a, 4 , 4 ) & F( 12b, 12b, 4 , 4 ): Diff.: 26.9% F( 12a, 12a, 5 , 5 ) & F( 12b, 12b, 5 , 5 ): Diff.: 21.2% F( 12a, 12a, 6 , 6 ) & F( 12b, 12b, 6 , 6 ): Diff.: 4.3% F( 12a, 12a, 7 , 7 ) & F( 12b, 12b, 7 , 7 ): Diff.: 21.0% F( 12a, 12a, 8b, 8b) & F( 12b, 12b, 8a, 8a): Diff.: 6.1% F( 12a, 12a, 9a, 9a) & F( 12b, 12b, 9b, 9b): Diff.: 4.4% F( 12a, 12a, 9b, 9b) & F( 12b, 12b, 9a, 9a): Diff.: 25.5% F( 12a, 12a, 10a, 10a) & F( 12b, 12b, 10b, 10b): Diff.: 15.0% F( 12a, 12a, 10b, 10b) & F( 12b, 12b, 10a, 10a): Diff.: 38.4% F( 12a, 12a, 11a, 11a) & F( 12b, 12b, 11b, 11b): Diff.: 64.7% F( 12a, 12a, 11b, 11b) & F( 12b, 12b, 11a, 11a): Diff.: 35.8% F( 12a, 12a, 12a, 12a) & F( 12b, 12b, 12b, 12b): Diff.: 5.5% F( 12a, 12a, 12b, 12b) & F( 12b, 12b, 12b, 12b): Diff.: 5.4% F( 13a, 13a, 1 , 1 ) & F( 13b, 13b, 1 , 1 ): Diff.: 7.3% F( 13a, 13a, 2 , 2 ) & F( 13b, 13b, 2 , 2 ): Diff.: 14.2% F( 13a, 13a, 3 , 3 ) & F( 13b, 13b, 3 , 3 ): Diff.: 38.5% F( 13a, 13a, 4 , 4 ) & F( 13b, 13b, 4 , 4 ): Diff.: 10.4% F( 13a, 13a, 5 , 5 ) & F( 13b, 13b, 5 , 5 ): Diff.: 11.8% F( 13a, 13a, 6 , 6 ) & F( 13b, 13b, 6 , 6 ): Diff.: 6.5% F( 13a, 13a, 7 , 7 ) & F( 13b, 13b, 7 , 7 ): Diff.: 13.4% F( 13a, 13a, 8a, 8a) & F( 13b, 13b, 8b, 8b): Diff.: 29.0% F( 13a, 13a, 8b, 8b) & F( 13b, 13b, 8a, 8a): Diff.: 34.5% F( 13a, 13a, 9a, 9a) & F( 13b, 13b, 9b, 9b): Diff.: 38.8% F( 13a, 13a, 9b, 9b) & F( 13b, 13b, 9a, 9a): Diff.: 47.7% F( 13a, 13a, 10a, 10a) & F( 13b, 13b, 10b, 10b): Diff.: 18.4% F( 13a, 13a, 10b, 10b) & F( 13b, 13b, 10a, 10a): Diff.: 4.9% F( 13a, 13a, 11a, 11a) & F( 13b, 13b, 11b, 11b): Diff.: 11.5% F( 13a, 13a, 11b, 11b) & F( 13b, 13b, 11a, 11a): Diff.: 46.7% F( 13a, 13a, 12a, 12a) & F( 13b, 13b, 12b, 12b): Diff.: 30.4% F( 13a, 13a, 12b, 12b) & F( 13b, 13b, 12a, 12a): Diff.: 24.9% F( 13a, 13a, 13a, 13a) & F( 13a, 13a, 13b, 13b): Diff.: 63.0% F( 13a, 13a, 13a, 13a) & F( 13b, 13b, 13b, 13b): Diff.: 27.3% F( 13a, 13a, 13b, 13b) & F( 13b, 13b, 13b, 13b): Diff.: 49.2% F( 14a, 14a, 1 , 1 ) & F( 14b, 14b, 1 , 1 ): Diff.: 31.9% F( 14a, 14a, 2 , 2 ) & F( 14b, 14b, 2 , 2 ): Diff.: 42.3% F( 14a, 14a, 3 , 3 ) & F( 14b, 14b, 3 , 3 ): Diff.: 68.9% F( 14a, 14a, 4 , 4 ) & F( 14b, 14b, 4 , 4 ): Diff.: 33.4% F( 14a, 14a, 5 , 5 ) & F( 14b, 14b, 5 , 5 ): Diff.: 35.3% F( 14a, 14a, 6 , 6 ) & F( 14b, 14b, 6 , 6 ): Diff.: 29.0% F( 14a, 14a, 7 , 7 ) & F( 14b, 14b, 7 , 7 ): Diff.: 39.0% F( 14a, 14a, 8a, 8a) & F( 14b, 14b, 8b, 8b): Diff.: 5.8% F( 14a, 14a, 8b, 8b) & F( 14b, 14b, 8a, 8a): Diff.: 57.6% F( 14a, 14a, 9a, 9a) & F( 14b, 14b, 9b, 9b): Diff.: 12.3% F( 14a, 14a, 9b, 9b) & F( 14b, 14b, 9a, 9a): Diff.: 58.5% F( 14a, 14a, 10a, 10a) & F( 14b, 14b, 10b, 10b): Diff.: 41.1% F( 14a, 14a, 10b, 10b) & F( 14b, 14b, 10a, 10a): Diff.: 27.8% F( 14a, 14a, 11a, 11a) & F( 14b, 14b, 11b, 11b): Diff.: 58.5% F( 14a, 14a, 11b, 11b) & F( 14b, 14b, 11a, 11a): Diff.: 67.5% F( 14a, 14a, 12a, 12a) & F( 14b, 14b, 12b, 12b): Diff.: 51.8% F( 14a, 14a, 12b, 12b) & F( 14b, 14b, 12a, 12a): Diff.: 5.9% F( 14a, 14a, 13a, 13a) & F( 14b, 14b, 13b, 13b): Diff.: 51.9% F( 14a, 14a, 13b, 13b) & F( 14b, 14b, 13a, 13a): Diff.: 39.6% F( 14a, 14a, 14a, 14a) & F( 14a, 14a, 14b, 14b): Diff.: 68.4% F( 14a, 14a, 14a, 14a) & F( 14b, 14b, 14b, 14b): Diff.: 48.2% F( 14a, 14a, 14b, 14b) & F( 14b, 14b, 14b, 14b): Diff.: 38.9% Total of errors found: 109 WARNING: Anharmonic treatment of symmetric tops is experimental. Moreover, an hybrid treatment is used to simulate spectra: - Energy: equations including degenerate modes are used. - Intensity: summation done on N' modes, considering only one mode per couple of degenerate modes. No variational correction done. ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.589453D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.389493D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 -0.195520D-01 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 -0.214044D-01 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.595227D+00 12b -0.404798D-01 -0.688955D+00 -0.141160D+00 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.304934D+00 13b 0.813012D+00 -0.177617D+00 0.364792D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 14b -0.443542D-02 -0.273241D+00 -0.606146D-01 0.000000D+00 0.000000D+00 6 7 8a 8b 9a 6 0.000000D+00 7 0.000000D+00 -0.363370D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.305414D-01 9a 0.000000D+00 -0.706965D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.480178D+00 -0.732124D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.453354D+00 0.564104D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 -0.184961D-01 -0.106332D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.640395D+00 0.000000D+00 0.231333D+00 12b 0.000000D+00 0.000000D+00 0.706965D+00 0.000000D+00 0.130016D-01 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100584D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.154157D+00 0.000000D+00 0.000000D+00 -0.640395D+00 9b 10a 10b 11a 11b 9b 0.000000D+00 10a 0.000000D+00 0.000000D+00 10b 0.000000D+00 -0.211836D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 -0.328445D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.214004D-01 0.000000D+00 12a 0.000000D+00 -0.154157D+00 -0.229606D+00 0.348999D-01 0.000000D+00 12b 0.000000D+00 0.363370D+00 0.000000D+00 -0.391865D-01 0.000000D+00 13a -0.813015D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.445434D-02 0.606147D-01 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 0.000000D+00 12a 12b 13a 13b 14a 12a 0.000000D+00 12b 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 -0.589452D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 -0.389490D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.195513D-01 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.214004D-01 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.404804D-01 0.688955D+00 0.141161D+00 0.000000D+00 0.000000D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.595228D+00 13a -0.813015D+00 0.177618D+00 -0.364792D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.304934D+00 14a 0.445434D-02 0.273241D+00 0.606147D-01 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 6 7 8a 8b 9a 6 0.000000D+00 7 0.000000D+00 -0.363370D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.305414D-01 9a 0.000000D+00 -0.706965D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.480178D+00 -0.732124D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.453354D+00 0.564104D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 -0.184961D-01 -0.106332D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.640395D+00 0.000000D+00 0.231333D+00 12b 0.000000D+00 0.000000D+00 0.706965D+00 0.000000D+00 0.130016D-01 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100584D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.154157D+00 0.000000D+00 0.000000D+00 -0.640395D+00 9b 10a 10b 11a 11b 9b 0.000000D+00 10a 0.000000D+00 0.000000D+00 10b 0.000000D+00 -0.211836D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 -0.328445D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.214004D-01 0.000000D+00 12a 0.000000D+00 -0.154157D+00 -0.229606D+00 0.348999D-01 0.000000D+00 12b 0.000000D+00 0.363370D+00 0.000000D+00 -0.391865D-01 0.000000D+00 13a -0.813015D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.445434D-02 0.606147D-01 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 0.000000D+00 12a 12b 13a 13b 14a 12a 0.000000D+00 12b 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 -0.546062D+00 -0.837323D+00 0.265946D-01 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 -0.516802D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 -0.856105D+00 0.000000D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8a 8b 9a 6 0.000000D+00 7 0.000000D+00 -0.363370D+00 8a 0.000000D+00 0.000000D+00 0.000000D+00 8b 0.000000D+00 0.000000D+00 0.000000D+00 0.305414D-01 9a 0.000000D+00 -0.706965D+00 0.000000D+00 0.000000D+00 0.000000D+00 9b 0.000000D+00 0.000000D+00 0.480178D+00 -0.732124D+00 0.000000D+00 10a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10b 0.000000D+00 0.000000D+00 0.453354D+00 0.564104D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 -0.184961D-01 -0.106332D+00 0.000000D+00 12a 0.000000D+00 0.000000D+00 0.640395D+00 0.000000D+00 0.231333D+00 12b 0.000000D+00 0.000000D+00 0.706965D+00 0.000000D+00 0.130016D-01 13a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100584D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.154157D+00 0.000000D+00 0.000000D+00 -0.640395D+00 9b 10a 10b 11a 11b 9b 0.000000D+00 10a 0.000000D+00 0.000000D+00 10b 0.000000D+00 -0.211836D+00 0.000000D+00 11a 0.000000D+00 0.000000D+00 -0.328445D+00 0.000000D+00 11b 0.000000D+00 0.000000D+00 0.000000D+00 0.214004D-01 0.000000D+00 12a 0.000000D+00 -0.154157D+00 -0.229606D+00 0.348999D-01 0.000000D+00 12b 0.000000D+00 0.363370D+00 0.000000D+00 -0.391865D-01 0.000000D+00 13a -0.813015D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.445434D-02 0.606147D-01 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.229606D+00 0.000000D+00 12a 12b 13a 13b 14a 12a 0.000000D+00 12b 0.000000D+00 0.000000D+00 13a 0.000000D+00 0.000000D+00 0.000000D+00 13b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14a 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14b 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 48 Coriolis couplings larger than .100D-02 along the X axis 48 Coriolis couplings larger than .100D-02 along the Y axis 30 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.117933D+03 : : (cm-1): -0.537344D-03 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 8b 4 0.58945 x 8a 6 0.03054 x 8a 7 -0.70696 x 9b 4 0.38949 x 9a 6 -0.73212 x 9a 7 -0.01300 x 10b 4 -0.01955 x 10a 6 0.56407 x 10a 7 -0.36335 x 11b 4 -0.02140 x 11a 6 -0.10631 x 11a 7 0.03918 x 12b 1 -0.04048 x 12b 2 -0.68895 x 12b 3 -0.14116 x 12a 5 0.59523 x 12a 8b 0.02144 x 12b 8a 0.02144 x 12a 9b -0.48018 x 12b 9a -0.48018 x 12a 10b -0.45335 x 12b 10a -0.45333 x 12a 11b 0.01850 x 12b 11a 0.01849 x 13b 1 0.81301 x 13b 2 -0.17762 x 13b 3 0.36479 x 13a 5 0.30493 x 13a 8b -0.10058 x 13b 8a -0.10060 x 13a 9b 0.10669 x 13b 9a 0.10669 x 13a 10b -0.21185 x 13b 10a -0.21184 x 13a 11b -0.32852 x 13b 11a -0.32845 x 14b 1 -0.00444 x 14b 2 -0.27324 x 14b 3 -0.06061 x 14a 5 0.22961 x 14a 8b 0.64040 x 14b 8a 0.64040 x 14a 9b 0.23133 x 14b 9a 0.23133 x 14a 10b -0.15416 x 14b 10a -0.15415 x 14a 11b 0.03490 x 14b 11a 0.03489 y 8a 4 -0.58945 y 8b 6 0.03054 y 8b 7 -0.70697 y 9a 4 -0.38949 y 9b 6 -0.73212 y 9b 7 -0.01300 y 10a 4 0.01955 y 10b 6 0.56410 y 10b 7 -0.36337 y 11a 4 0.02140 y 11b 6 -0.10633 y 11b 7 0.03919 y 12a 1 0.04048 y 12a 2 0.68895 y 12a 3 0.14116 y 12b 5 0.59523 y 12a 8a 0.02144 y 12b 8b -0.02144 y 12a 9a -0.48018 y 12b 9b 0.48018 y 12a 10a -0.45333 y 12b 10b 0.45335 y 12a 11a 0.01849 y 12b 11b -0.01850 y 13a 1 -0.81301 y 13a 2 0.17762 y 13a 3 -0.36479 y 13b 5 0.30493 y 13a 8a -0.10057 y 13b 8b 0.10058 y 13a 9a 0.10669 y 13b 9b -0.10669 y 13a 10a -0.21184 y 13b 10b 0.21185 y 13a 11a -0.32845 y 13b 11b 0.32852 y 14a 1 0.00445 y 14a 2 0.27324 y 14a 3 0.06061 y 14b 5 0.22961 y 14a 8a 0.64039 y 14b 8b -0.64040 y 14a 9a 0.23133 y 14b 9b -0.23133 y 14a 10a -0.15415 y 14b 10b 0.15416 y 14a 11a 0.03489 y 14b 11b -0.03490 z 5 1 -0.54606 z 5 2 -0.83732 z 5 3 0.02659 z 6 4 -0.51680 z 7 4 -0.85611 z 8a 8b -0.00147 z 9a 8b 0.02634 z 9b 8a -0.02634 z 9a 9b -0.07235 z 10a 8b -0.54821 z 10b 8a 0.54824 z 10a 9b 0.81649 z 10b 9a -0.81653 z 10a 10b 0.09949 z 11a 8b 0.06189 z 11b 8a -0.06190 z 11a 9b -0.15464 z 11b 9a 0.15468 z 11a 10b 0.14841 z 11b 10a -0.14843 z 11a 11b 0.97411 z 12a 12b 0.00755 z 13a 12b 0.28191 z 13b 12a -0.28191 z 13a 13b -0.65122 z 14a 12b 0.39397 z 14b 12a -0.39397 z 14a 13b -0.13406 z 14b 13a 0.13406 z 14a 14b 0.84329 Num. of Coriolis couplings larger than 0.100D-02: 126 over 693 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3129.83943 5.77157 0.37071 2 2 1519.87774 1.36103 0.08742 3 3 1205.60440 0.85637 0.05500 4 4 1150.98315 0.78053 0.05013 5 5 1090.14799 0.70020 0.04497 6 6 3218.48138 6.10312 0.39201 7 7 862.94514 0.43875 0.02818 8a 8a 3123.47737 5.74813 0.36921 8b 8b 3123.47737 5.74813 0.36921 9a 9a 1475.93066 1.28346 0.08244 9b 9b 1475.93066 1.28346 0.08244 10a 10a 1052.14459 0.65223 0.04189 10b 10b 1052.14459 0.65223 0.04189 11a 11a 872.06046 0.44807 0.02878 11b 11b 872.06046 0.44807 0.02878 12a 12a 3196.60701 6.02045 0.38670 12b 12b 3196.60701 6.02045 0.38670 13a 13a 1213.57627 0.86773 0.05573 13b 13b 1213.57627 0.86773 0.05573 14a 14a 744.40157 0.32649 0.02097 14b 14b 744.40157 0.32649 0.02097 Num. of 2nd derivatives larger than 0.371D-04: 21 over 231 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -773.29761 -13.73937 -0.46699 2 1 1 12.97419 0.16064 0.00546 2 2 1 130.36139 1.12475 0.03823 2 2 2 60.53645 0.36397 0.01237 3 1 1 -28.66292 -0.31607 -0.01074 3 2 1 3.15061 0.02421 0.00082 3 2 2 -52.98242 -0.28371 -0.00964 3 3 1 27.03368 0.18502 0.00629 3 3 2 87.68494 0.41819 0.01421 3 3 3 -218.88614 -0.92974 -0.03160 4 4 1 226.30552 1.47864 0.05026 4 4 2 1.79307 0.00816 0.00028 4 4 3 -32.03614 -0.12991 -0.00442 5 5 1 283.61790 1.75516 0.05966 5 5 2 65.50323 0.28248 0.00960 5 5 3 -21.35661 -0.08203 -0.00279 6 5 4 260.83648 1.68193 0.05717 6 6 1 -807.74424 -14.75784 -0.50161 6 6 2 -71.28800 -0.90763 -0.03085 6 6 3 -41.18082 -0.46697 -0.01587 7 5 4 30.42359 0.10158 0.00345 7 6 1 -16.64080 -0.15743 -0.00535 7 6 2 -258.91001 -1.70690 -0.05802 7 6 3 -44.71419 -0.26254 -0.00892 7 7 1 392.51351 1.92281 0.06535 7 7 2 -74.45086 -0.25415 -0.00864 7 7 3 -57.86913 -0.17594 -0.00598 8a 8a 1 -774.13774 -13.72633 -0.46655 8b 8b 1 -774.13774 -13.72633 -0.46655 8a 8a 2 12.36561 0.15279 0.00519 8b 8b 2 12.36561 0.15279 0.00519 8a 8a 3 -25.18501 -0.27715 -0.00942 8b 8b 3 -25.18501 -0.27715 -0.00942 8a 8a 8a 548.28308 9.71179 0.33010 8a 8b 8b -548.28308 -9.71179 -0.33010 9a 8a 1 -6.18682 -0.07541 -0.00256 9b 8b 1 -6.18682 -0.07541 -0.00256 9a 8a 2 -127.37675 -1.08189 -0.03677 9b 8b 2 -127.37675 -1.08189 -0.03677 9a 8a 3 -10.93100 -0.08269 -0.00281 9b 8b 3 -10.93100 -0.08269 -0.00281 9a 8b 5 -10.31746 -0.07422 -0.00252 9b 8a 5 10.31746 0.07422 0.00252 9a 8a 8a 3.42974 0.04176 0.00142 9a 8b 8b -3.50476 -0.04267 -0.00145 9b 8a 8b -3.49118 -0.04251 -0.00144 9a 9a 1 122.55447 1.02682 0.03490 9b 9b 1 122.55447 1.02682 0.03490 9a 9a 2 47.67981 0.27838 0.00946 9b 9b 2 47.67981 0.27838 0.00946 9a 9a 3 -6.15080 -0.03198 -0.00109 9b 9b 3 -6.15080 -0.03198 -0.00109 9a 9a 8a -87.21628 -0.72999 -0.02481 9a 9b 8b 87.21628 0.72999 0.02481 9b 9b 8a 87.21628 0.72999 0.02481 9a 9a 9a 36.19051 0.20822 0.00708 9a 9b 9b -36.19051 -0.20822 -0.00708 10a 8a 2 -15.54332 -0.11147 -0.00379 10b 8b 2 -15.54332 -0.11147 -0.00379 10a 8b 5 302.55539 1.83756 0.06246 10b 8a 5 -302.55539 -1.83756 -0.06246 10a 9a 1 3.85586 0.02728 0.00093 10b 9b 1 3.85586 0.02728 0.00093 10a 9a 2 -5.06429 -0.02496 -0.00085 10b 9b 2 -5.06429 -0.02496 -0.00085 10a 9a 3 -4.42039 -0.01941 -0.00066 10b 9b 3 -4.42039 -0.01941 -0.00066 10a 9b 5 -61.49850 -0.25675 -0.00873 10b 9a 5 61.49850 0.25675 0.00873 10a 9a 8a -16.34962 -0.11554 -0.00393 10a 9b 8b 16.34962 0.11554 0.00393 10b 9a 8b 16.34962 0.11554 0.00393 10b 9b 8a 16.34962 0.11554 0.00393 10a 9a 9a 5.17816 0.02515 0.00085 10a 9b 9b -5.37647 -0.02612 -0.00089 10b 9a 9b -5.29063 -0.02570 -0.00087 10a 10a 1 333.41953 1.99143 0.06769 10b 10b 1 333.41953 1.99143 0.06769 10a 10a 2 98.57763 0.41029 0.01395 10b 10b 2 98.57763 0.41029 0.01395 10a 10a 3 -17.07148 -0.06328 -0.00215 10b 10b 3 -17.07148 -0.06328 -0.00215 10a 10a 8a 230.85275 1.37742 0.04682 10a 10b 8b -230.85275 -1.37742 -0.04682 10b 10b 8a -230.85275 -1.37742 -0.04682 10a 10a 9a -51.87977 -0.21279 -0.00723 10a 10b 9b 51.87977 0.21279 0.00723 10b 10b 9a 51.87977 0.21279 0.00723 10a 10a 10a -74.71390 -0.25873 -0.00879 10a 10b 10b 74.71390 0.25873 0.00879 11a 8a 1 3.83984 0.03598 0.00122 11b 8b 1 3.83984 0.03598 0.00122 11a 8a 2 -23.29065 -0.15206 -0.00517 11b 8b 2 -23.29065 -0.15206 -0.00517 11a 8b 5 -22.05038 -0.12192 -0.00414 11b 8a 5 22.05038 0.12192 0.00414 11a 8a 8a -4.09274 -0.03831 -0.00130 11a 8b 8b 4.09274 0.03831 0.00130 11b 8a 8b 4.09274 0.03831 0.00130 11a 9a 1 22.08887 0.14226 0.00484 11b 9b 1 22.08887 0.14226 0.00484 11a 9a 2 15.14045 0.06795 0.00231 11b 9b 2 15.14045 0.06795 0.00231 11a 9a 3 -8.63532 -0.03452 -0.00117 11b 9b 3 -8.63532 -0.03452 -0.00117 11a 9b 5 -14.85171 -0.05645 -0.00192 11b 9a 5 14.85171 0.05645 0.00192 11a 9a 8a -15.07837 -0.09701 -0.00330 11a 9b 8b 15.07837 0.09701 0.00330 11b 9a 8b 15.07837 0.09701 0.00330 11b 9b 8a 15.07837 0.09701 0.00330 11a 9a 9a 4.60595 0.02037 0.00069 11a 9b 9b -4.56995 -0.02021 -0.00069 11b 9a 9b -4.48421 -0.01983 -0.00067 11a 10a 1 -13.99977 -0.07613 -0.00259 11b 10b 1 -13.99977 -0.07613 -0.00259 11a 10a 2 40.54775 0.15365 0.00522 11b 10b 2 40.54775 0.15365 0.00522 11a 10a 3 -54.72986 -0.18470 -0.00628 11b 10b 3 -54.72986 -0.18470 -0.00628 11a 10b 5 59.67925 0.19152 0.00651 11b 10a 5 -59.67925 -0.19152 -0.00651 11a 10a 8a -15.07629 -0.08190 -0.00278 11a 10b 8b 15.07629 0.08190 0.00278 11b 10a 8b 15.07629 0.08190 0.00278 11b 10b 8a 15.07629 0.08190 0.00278 11a 10a 9a -7.84689 -0.02930 -0.00100 11a 10b 9b 8.03585 0.03001 0.00102 11b 10a 9b 8.02741 0.02997 0.00102 11b 10b 9a 8.02167 0.02995 0.00102 11a 10a 10a -52.82784 -0.16655 -0.00566 11a 10b 10b 52.82784 0.16655 0.00566 11b 10a 10b 52.82784 0.16655 0.00566 11a 11a 1 24.57503 0.12166 0.00414 11b 11b 1 24.57503 0.12166 0.00414 11a 11a 2 77.11695 0.26603 0.00904 11b 11b 2 77.11695 0.26603 0.00904 11a 11a 3 -178.78177 -0.54930 -0.01867 11b 11b 3 -178.78177 -0.54930 -0.01867 11a 11a 8a 10.24462 0.05066 0.00172 11a 11b 8b -10.24462 -0.05066 -0.00172 11b 11b 8a -10.24462 -0.05066 -0.00172 11a 11a 9a -5.23023 -0.01778 -0.00060 11a 11b 9b 5.23023 0.01778 0.00060 11b 11b 9a 5.23023 0.01778 0.00060 11a 11a 10a -40.15348 -0.11525 -0.00392 11a 11b 10b 40.15348 0.11525 0.00392 11b 11b 10a 40.15348 0.11525 0.00392 11a 11a 11a -151.54764 -0.39601 -0.01346 11a 11b 11b 151.54764 0.39601 0.01346 12a 8b 6 -811.05099 -14.75280 -0.50144 12b 8a 6 811.05099 14.75280 0.50144 12a 8b 7 -20.69713 -0.19494 -0.00663 12b 8a 7 20.69713 0.19494 0.00663 12a 9a 4 -8.67457 -0.06486 -0.00220 12b 9b 4 -8.67457 -0.06486 -0.00220 12a 9b 6 76.49780 0.95651 0.03251 12b 9a 6 -76.49780 -0.95651 -0.03251 12a 9b 7 262.03805 1.69657 0.05767 12b 9a 7 -262.03805 -1.69657 -0.05767 12a 10a 4 278.24566 1.75664 0.05971 12b 10b 4 278.24566 1.75664 0.05971 12a 10b 6 6.18036 0.06525 0.00222 12b 10a 6 -6.18036 -0.06525 -0.00222 12a 10b 7 21.15691 0.11565 0.00393 12b 10a 7 -21.15691 -0.11565 -0.00393 12a 11a 4 -18.07301 -0.10388 -0.00353 12b 11b 4 -18.07301 -0.10388 -0.00353 12a 11b 6 10.60019 0.10188 0.00346 12b 11a 6 -10.60019 -0.10188 -0.00346 12a 11b 7 31.13259 0.15494 0.00527 12b 11a 7 -31.13259 -0.15494 -0.00527 12a 12a 1 -817.36756 -14.83217 -0.50414 12b 12b 1 -817.36756 -14.83217 -0.50414 12a 12a 2 -70.84527 -0.89586 -0.03045 12b 12b 2 -70.84527 -0.89586 -0.03045 12a 12a 3 -35.31696 -0.39775 -0.01352 12b 12b 3 -35.31696 -0.39775 -0.01352 12a 12a 8a -577.46806 -10.46823 -0.35581 12a 12b 8b 577.46806 10.46823 0.35581 12b 12b 8a 577.46806 10.46823 0.35581 12a 12a 9a 53.47660 0.66638 0.02265 12a 12b 9b -53.47660 -0.66638 -0.02265 12b 12b 9a -53.47660 -0.66638 -0.02265 12a 12a 10a 3.88062 0.04083 0.00139 12a 12b 10b -3.88062 -0.04083 -0.00139 12b 12b 10a -3.88062 -0.04083 -0.00139 12a 12a 11a 13.43487 0.12869 0.00437 12a 12b 11b -13.43487 -0.12869 -0.00437 12b 12b 11a -13.43487 -0.12869 -0.00437 13a 8a 4 121.06165 0.81139 0.02758 13b 8b 4 121.06165 0.81139 0.02758 13a 8b 6 3.29586 0.03694 0.00126 13b 8a 6 -3.29586 -0.03694 -0.00126 13a 8b 7 196.81635 1.14220 0.03882 13b 8a 7 -196.81635 -1.14220 -0.03882 13a 9a 4 10.80677 0.04979 0.00169 13b 9b 4 10.80677 0.04979 0.00169 13a 9b 6 135.64032 1.04500 0.03552 13b 9a 6 -135.64032 -1.04500 -0.03552 13a 9b 7 50.64146 0.20202 0.00687 13b 9a 7 -50.64146 -0.20202 -0.00687 13a 10a 4 -6.63534 -0.02581 -0.00088 13b 10b 4 -6.63534 -0.02581 -0.00088 13a 10b 6 -136.83749 -0.89010 -0.03025 13b 10a 6 136.83749 0.89010 0.03025 13a 10b 7 -11.35271 -0.03824 -0.00130 13b 10a 7 11.35271 0.03824 0.00130 13a 11a 4 -57.82886 -0.20480 -0.00696 13b 11b 4 -57.82886 -0.20480 -0.00696 13a 11b 6 29.95333 0.17738 0.00603 13b 11a 6 -29.95333 -0.17738 -0.00603 13a 11b 7 22.86506 0.07011 0.00238 13b 11a 7 -22.86506 -0.07011 -0.00238 13a 12a 1 -2.35820 -0.02637 -0.00090 13b 12b 1 -2.35820 -0.02637 -0.00090 13a 12a 2 -137.15780 -1.06866 -0.03632 13b 12b 2 -137.15780 -1.06866 -0.03632 13a 12a 3 -15.40489 -0.10690 -0.00363 13b 12b 3 -15.40489 -0.10690 -0.00363 13a 12b 5 -139.71356 -0.92193 -0.03134 13b 12a 5 139.71356 0.92193 0.03134 13a 12a 9a 91.22177 0.70040 0.02381 13a 12b 9b -91.22177 -0.70040 -0.02381 13b 12a 9b -91.22177 -0.70040 -0.02381 13b 12b 9a -91.22177 -0.70040 -0.02381 13a 12a 10a 114.95934 0.74524 0.02533 13a 12b 10b -114.95934 -0.74524 -0.02533 13b 12a 10b -114.95934 -0.74524 -0.02533 13b 12b 10a -114.95934 -0.74524 -0.02533 13a 12a 11a 8.48079 0.05005 0.00170 13a 12b 11b -8.48079 -0.05005 -0.00170 13b 12a 11b -8.48079 -0.05005 -0.00170 13b 12b 11a -8.48079 -0.05005 -0.00170 13a 13a 1 159.40547 1.09817 0.03733 13b 13b 1 159.40547 1.09817 0.03733 13a 13a 2 -34.83163 -0.16722 -0.00568 13b 13b 2 -34.83163 -0.16722 -0.00568 13a 13a 3 -45.41961 -0.19420 -0.00660 13b 13b 3 -45.41961 -0.19420 -0.00660 13a 13a 8a 26.41380 0.18178 0.00618 13a 13b 8b -26.41380 -0.18178 -0.00618 13b 13b 8a -26.41380 -0.18178 -0.00618 13a 13a 9a 20.49266 0.09695 0.00330 13a 13b 9b -20.49266 -0.09695 -0.00330 13b 13b 9a -20.49266 -0.09695 -0.00330 13a 13a 10a 14.38886 0.05747 0.00195 13a 13b 10b -14.38886 -0.05747 -0.00195 13b 13b 10a -14.38886 -0.05747 -0.00195 13a 13a 11a -24.88891 -0.09051 -0.00308 13a 13b 11b 24.88891 0.09051 0.00308 13b 13b 11a 24.88891 0.09051 0.00308 14a 8a 4 252.32003 1.32448 0.04502 14b 8b 4 252.32003 1.32448 0.04502 14a 8b 6 4.62709 0.04062 0.00138 14b 8a 6 -4.52411 -0.03971 -0.00135 14a 8b 7 -269.63231 -1.22553 -0.04165 14b 8a 7 269.63231 1.22553 0.04165 14a 9a 4 28.12728 0.10149 0.00345 14b 9b 4 28.12728 0.10149 0.00345 14a 9b 6 -168.29317 -1.01547 -0.03452 14b 9a 6 168.29317 1.01547 0.03452 14a 9b 7 -46.25366 -0.14451 -0.00491 14b 9a 7 46.25366 0.14451 0.00491 14a 10a 4 -24.73832 -0.07537 -0.00256 14b 10b 4 -24.73832 -0.07537 -0.00256 14a 10b 6 -310.89540 -1.58386 -0.05383 14b 10a 6 310.89540 1.58386 0.05383 14a 10b 7 -38.19477 -0.10076 -0.00342 14b 10a 7 38.19477 0.10076 0.00342 14a 11b 6 10.77784 0.04999 0.00170 14b 11a 6 -10.77784 -0.04999 -0.00170 14a 11b 7 17.55677 0.04216 0.00143 14b 11a 7 -17.55677 -0.04216 -0.00143 14a 12a 1 10.16502 0.08901 0.00303 14b 12b 1 10.16502 0.08901 0.00303 14a 12a 2 177.73960 1.08461 0.03687 14b 12b 2 177.73960 1.08461 0.03687 14a 12a 3 29.87740 0.16238 0.00552 14b 12b 3 29.87740 0.16238 0.00552 14a 12b 5 -278.40585 -1.43882 -0.04890 14b 12a 5 278.40585 1.43882 0.04890 14a 12a 8a 8.05745 0.07049 0.00240 14a 12b 8b -8.05745 -0.07049 -0.00240 14b 12a 8b -8.05745 -0.07049 -0.00240 14b 12b 8a -8.05745 -0.07049 -0.00240 14a 12a 9a -133.27263 -0.80142 -0.02724 14a 12b 9b 133.27263 0.80142 0.02724 14b 12a 9b 133.27263 0.80142 0.02724 14b 12b 9a 133.27263 0.80142 0.02724 14a 12a 10a 199.76451 1.01424 0.03447 14a 12b 10b -199.76451 -1.01424 -0.03447 14b 12a 10b -199.76451 -1.01424 -0.03447 14b 12b 10a -199.76451 -1.01424 -0.03447 14a 12a 11a -32.95793 -0.15234 -0.00518 14a 12b 11b 32.95793 0.15234 0.00518 14b 12a 11b 32.95793 0.15234 0.00518 14b 12b 11a 32.95793 0.15234 0.00518 14a 13a 1 2.95640 0.01595 0.00054 14b 13b 1 2.81969 0.01521 0.00052 14a 13a 2 24.93288 0.09375 0.00319 14b 13b 2 24.93288 0.09375 0.00319 14a 13b 5 -24.43229 -0.07780 -0.00264 14b 13a 5 24.43229 0.07780 0.00264 14a 13a 8a -189.50617 -1.02145 -0.03472 14a 13b 8b 189.50617 1.02145 0.03472 14b 13a 8b 189.50617 1.02145 0.03472 14b 13b 8a 189.50617 1.02145 0.03472 14a 13a 9a -33.61839 -0.12456 -0.00423 14a 13b 9b 33.61839 0.12456 0.00423 14b 13a 9b 33.61839 0.12456 0.00423 14b 13b 9a 33.61839 0.12456 0.00423 14a 13a 10a -7.29842 -0.02283 -0.00078 14a 13b 10b 7.25647 0.02270 0.00077 14b 13a 10b 7.36122 0.02303 0.00078 14b 13b 10a 7.56937 0.02368 0.00080 14a 13a 11a 18.30431 0.05213 0.00177 14a 13b 11b -18.30431 -0.05213 -0.00177 14b 13a 11b -18.30431 -0.05213 -0.00177 14b 13b 11a -18.30431 -0.05213 -0.00177 14a 14a 1 441.46080 1.86551 0.06341 14b 14b 1 441.46080 1.86551 0.06341 14a 14a 2 -77.56142 -0.22840 -0.00776 14b 14b 2 -77.56142 -0.22840 -0.00776 14a 14a 3 -33.32681 -0.08741 -0.00297 14b 14b 3 -33.32681 -0.08741 -0.00297 14a 14a 8a -63.22191 -0.26689 -0.00907 14a 14b 8b 63.22191 0.26689 0.00907 14b 14b 8a 63.22191 0.26689 0.00907 14a 14a 9a -17.79564 -0.05164 -0.00176 14a 14b 9b 17.78819 0.05162 0.00175 14b 14b 9a 17.10947 0.04965 0.00169 14a 14a 10a 17.06040 0.04180 0.00142 14a 14b 10b -17.06040 -0.04180 -0.00142 14b 14b 10a -17.06040 -0.04180 -0.00142 14a 14a 11a 55.64149 0.12411 0.00422 14a 14b 11b -55.64149 -0.12411 -0.00422 14b 14b 11a -55.64149 -0.12411 -0.00422 Num. of 3rd derivatives larger than 0.371D-04: 338 over 1771 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 169.26979 28.97659 0.52118 2 1 1 1 -3.59747 -0.42915 -0.00772 2 2 1 1 -60.84507 -5.05801 -0.09098 2 2 2 1 -9.64017 -0.55845 -0.01004 2 2 2 2 64.30652 2.59595 0.04669 3 1 1 1 3.50656 0.37255 0.00670 3 2 1 1 -12.89272 -0.95455 -0.01717 3 2 2 1 -8.39310 -0.43303 -0.00779 3 2 2 2 4.84615 0.17424 0.00313 3 3 1 1 -7.51830 -0.49576 -0.00892 3 3 2 1 5.42475 0.24927 0.00448 3 3 2 2 43.07612 1.37935 0.02481 3 3 3 1 -11.16338 -0.45686 -0.00822 3 3 3 2 -11.83673 -0.33757 -0.00607 3 3 3 3 40.83996 1.03733 0.01866 4 1 1 1 -0.02885 -0.00299 -0.00005 Sym.Forb. 4 2 2 1 -0.05940 -0.00299 -0.00005 Sym.Forb. 4 3 1 1 0.03229 0.00208 0.00004 Sym.Forb. 4 3 2 2 0.06625 0.00207 0.00004 Sym.Forb. 4 3 3 1 -0.07489 -0.00299 -0.00005 Sym.Forb. 4 3 3 3 0.08357 0.00207 0.00004 Sym.Forb. 4 4 1 1 -72.32121 -4.55282 -0.08189 4 4 2 1 0.72779 0.03193 0.00057 4 4 2 2 96.61676 2.95361 0.05312 4 4 3 1 -3.87951 -0.15158 -0.00273 4 4 3 2 5.24101 0.14270 0.00257 4 4 3 3 76.70874 1.86013 0.03346 4 4 4 1 -0.07841 -0.00299 -0.00005 Sym.Forb. 4 4 4 3 0.08740 0.00207 0.00004 Sym.Forb. 4 4 4 4 208.00190 4.81536 0.08661 5 5 1 1 -94.82405 -5.65392 -0.10169 5 5 2 1 -6.76643 -0.28115 -0.00506 5 5 2 2 88.60194 2.56544 0.04614 5 5 3 1 -7.93445 -0.29362 -0.00528 5 5 3 2 9.13684 0.23562 0.00424 5 5 3 3 57.38504 1.31799 0.02371 5 5 4 1 -0.08280 -0.00299 -0.00005 Sym.Forb. 5 5 4 3 0.09225 0.00207 0.00004 Sym.Forb. 5 5 4 4 215.04434 4.71527 0.08481 5 5 5 5 217.76869 4.52262 0.08135 6 6 1 1 178.42549 31.40897 0.56493 6 6 2 1 11.64040 1.42793 0.02568 6 6 2 2 -81.36834 -6.95567 -0.12511 6 6 3 1 7.48315 0.81757 0.01471 6 6 3 2 -16.24300 -1.23665 -0.02224 6 6 3 3 -13.37142 -0.90669 -0.01631 6 6 4 1 -0.02805 -0.00299 -0.00005 Sym.Forb. 6 6 4 3 0.03141 0.00208 0.00004 Sym.Forb. 6 6 4 4 -81.42294 -5.27097 -0.09481 6 6 5 5 -107.87644 -6.61434 -0.11897 6 6 6 6 184.62654 33.42103 0.60112 7 6 1 1 7.77509 0.70871 0.01275 7 6 2 2 12.71125 0.56265 0.01012 7 6 3 3 2.51036 0.08814 0.00159 7 6 4 4 -3.56857 -0.11962 -0.00215 7 6 5 5 1.54727 0.04912 0.00088 7 6 6 6 -15.92251 -1.49246 -0.02684 7 7 1 1 -131.93896 -6.22733 -0.11201 7 7 2 1 15.73420 0.51751 0.00931 7 7 2 2 149.52791 3.42719 0.06164 7 7 3 1 -6.93322 -0.20310 -0.00365 7 7 3 2 27.87000 0.56892 0.01023 7 7 3 3 54.96992 0.99939 0.01798 7 7 4 1 -0.10460 -0.00299 -0.00005 Sym.Forb. 7 7 4 3 0.11665 0.00207 0.00004 Sym.Forb. 7 7 4 4 179.07431 3.10820 0.05591 7 7 5 5 167.72979 2.75742 0.04960 7 7 6 6 -139.17703 -6.75500 -0.12150 7 7 7 6 -7.80680 -0.19620 -0.00353 7 7 7 7 309.90982 4.03297 0.07254 8a 1 1 1 -11.33938 -1.93917 -0.03488 8a 2 1 1 -16.46388 -1.96201 -0.03529 8a 2 2 1 -23.83904 -1.97971 -0.03561 8a 2 2 2 -34.06830 -1.97154 -0.03546 8a 3 1 1 -0.43028 -0.04567 -0.00082 8a 3 2 2 -0.92719 -0.04779 -0.00086 8a 3 3 1 -30.15417 -1.98635 -0.03573 8a 3 3 2 -43.05199 -1.97627 -0.03555 8a 3 3 3 -1.17216 -0.04792 -0.00086 8a 4 4 1 -31.41176 -1.97545 -0.03553 8a 4 4 2 -44.89838 -1.96765 -0.03539 8a 4 4 3 -1.22002 -0.04762 -0.00086 8b 5 1 1 -2.90609 -0.29330 -0.00528 8b 5 2 2 -6.29589 -0.30857 -0.00555 8b 5 3 3 -7.94927 -0.30904 -0.00556 8b 5 4 4 -8.26310 -0.30669 -0.00552 8a 5 5 1 -33.13998 -1.97397 -0.03550 8a 5 5 2 -47.40122 -1.96753 -0.03539 8a 5 5 3 -1.28421 -0.04748 -0.00085 8b 5 5 5 -8.70799 -0.30612 -0.00551 8b 6 1 1 -0.02271 -0.00394 -0.00007 8b 6 2 2 -0.04634 -0.00390 -0.00007 8b 6 3 3 -0.05857 -0.00391 -0.00007 8b 6 4 4 -0.06110 -0.00390 -0.00007 8b 6 5 5 -0.06452 -0.00390 -0.00007 8a 6 6 1 -10.96693 -1.92859 -0.03469 8a 6 6 2 -16.01990 -1.96317 -0.03531 8a 6 6 3 -0.41566 -0.04537 -0.00082 8b 6 6 5 -2.82614 -0.29331 -0.00528 8b 6 6 6 -0.02169 -0.00387 -0.00007 8a 7 7 1 -42.02284 -1.98140 -0.03564 8a 7 7 2 -60.04733 -1.97299 -0.03549 8a 7 7 3 -1.63321 -0.04779 -0.00086 8b 7 7 5 -11.09036 -0.30861 -0.00555 8b 7 7 6 -0.08177 -0.00391 -0.00007 8a 8a 1 1 175.44908 29.97335 0.53911 8b 8b 1 1 166.36720 28.42182 0.51121 8a 8a 2 1 -3.03470 -0.36128 -0.00650 8b 8b 2 1 -2.86773 -0.34140 -0.00614 8a 8a 2 2 -48.83052 -4.05100 -0.07286 8b 8b 2 2 -68.22957 -5.66035 -0.10181 8a 8a 3 1 3.33531 0.35364 0.00636 8b 8b 3 1 3.36544 0.35683 0.00642 8a 8a 3 2 -12.88627 -0.95213 -0.01713 8b 8b 3 2 -12.86173 -0.95032 -0.01709 8a 8a 3 3 7.36865 0.48490 0.00872 8b 8b 3 3 -17.23329 -1.13406 -0.02040 8a 8a 4 1 -0.02891 -0.00300 -0.00005 8b 8b 4 1 -0.02890 -0.00299 -0.00005 8a 8a 4 3 0.03215 0.00207 0.00004 8b 8b 4 3 0.03257 0.00209 0.00004 8a 8a 4 4 -57.60037 -3.61873 -0.06509 8b 8b 4 4 -83.06996 -5.21885 -0.09387 8a 8a 5 5 -76.90892 -4.57640 -0.08231 8b 8b 5 5 -103.77850 -6.17526 -0.11107 8a 8a 6 6 184.47251 32.40744 0.58289 8b 8b 6 6 175.72659 30.87099 0.55526 8a 8a 7 6 7.33861 0.66756 0.01201 8b 8b 7 6 7.15983 0.65130 0.01171 8a 8a 7 7 -110.06065 -5.18415 -0.09324 8b 8b 7 7 -144.28447 -6.79618 -0.12224 8a 8a 8a 1 -133.69091 -22.81624 -0.41038 8a 8b 8b 1 110.96805 18.93827 0.34063 8a 8a 8a 2 -13.74251 -1.63437 -0.02940 8a 8b 8b 2 -19.23667 -2.28779 -0.04115 8a 8a 8a 3 -4.43631 -0.46990 -0.00845 8a 8b 8b 3 3.57517 0.37869 0.00681 8a 8a 8b 5 -3.36148 -0.33857 -0.00609 8b 8b 8b 5 -2.47235 -0.24902 -0.00448 8a 8a 8b 6 -0.02256 -0.00390 -0.00007 8b 8b 8b 6 -0.02231 -0.00386 -0.00007 8a 8a 8a 8a 268.90393 45.84559 0.82460 8a 8a 8b 8b 86.03766 14.66861 0.26384 8b 8b 8b 8b 250.71612 42.74474 0.76882 9a 1 1 1 15.86695 1.86523 0.03355 9a 2 1 1 25.11828 2.05766 0.03701 9a 2 2 1 32.87885 1.87691 0.03376 9a 2 2 2 51.97037 2.06740 0.03719 9a 3 1 1 -1.11587 -0.08141 -0.00146 9a 3 2 2 -2.18511 -0.07742 -0.00139 9a 3 3 1 41.52765 1.88044 0.03382 9a 3 3 2 65.44200 2.06501 0.03714 9a 3 3 3 -2.84464 -0.07995 -0.00144 9a 4 4 1 43.32456 1.87293 0.03369 9a 4 4 2 68.42677 2.06137 0.03708 9a 4 4 3 -2.94521 -0.07902 -0.00142 9b 5 1 1 -7.62033 -0.52868 -0.00951 9b 5 2 2 -15.65721 -0.52750 -0.00949 9b 5 3 3 -19.80315 -0.52922 -0.00952 9b 5 4 4 -20.54906 -0.52428 -0.00943 9a 5 5 1 45.73236 1.87252 0.03368 9a 5 5 2 72.24901 2.06148 0.03708 9a 5 5 3 -3.11433 -0.07914 -0.00142 9b 5 5 5 -21.74841 -0.52555 -0.00945 9a 6 6 1 15.43679 1.86606 0.03356 9a 6 6 2 24.40709 2.05602 0.03698 9a 6 6 3 -1.09407 -0.08208 -0.00148 9b 6 6 5 -7.40487 -0.52828 -0.00950 9a 7 7 1 57.95762 1.87850 0.03379 9a 7 7 2 91.61808 2.06931 0.03722 9a 7 7 3 -3.84654 -0.07738 -0.00139 9b 7 7 5 -27.59915 -0.52793 -0.00950 9a 8a 1 1 -14.55942 -1.70979 -0.03075 9b 8b 1 1 10.80925 1.26939 0.02283 9a 8a 2 2 -26.16656 -1.49221 -0.02684 9b 8b 2 2 26.30316 1.50000 0.02698 9a 8a 3 3 -46.80852 -2.11741 -0.03808 9b 8b 3 3 19.47054 0.88076 0.01584 9a 8a 4 4 -49.18755 -2.12422 -0.03821 9b 8b 4 4 19.87885 0.85849 0.01544 9a 8a 5 5 -42.76654 -1.74930 -0.03146 9b 8b 5 5 30.18419 1.23464 0.02221 9a 8a 6 6 -30.05225 -3.62914 -0.06528 9b 8b 6 6 -5.37272 -0.64882 -0.01167 9a 8a 7 7 -77.57502 -2.51178 -0.04518 9b 8b 7 7 14.89043 0.48213 0.00867 9a 8a 8a 1 13.65671 1.60215 0.02882 9a 8b 8b 1 18.12015 2.12578 0.03824 9a 8a 8a 2 -24.37648 -1.99283 -0.03584 9a 8b 8b 2 74.69419 6.10641 0.10983 9a 8a 8a 3 -11.70662 -0.85237 -0.01533 9a 8b 8b 3 9.48208 0.69040 0.01242 9b 8a 8a 5 -4.69655 -0.32517 -0.00585 9b 8b 8b 5 -10.54382 -0.73002 -0.01313 9a 8a 8a 8a -13.72808 -1.60888 -0.02894 9a 8a 8b 8b -16.64519 -1.95076 -0.03509 9b 8a 8a 8b 8.93820 1.04752 0.01884 9b 8b 8b 8b 11.48256 1.34571 0.02420 9a 9a 1 1 -51.33961 -4.14443 -0.07454 9b 9b 1 1 -69.18857 -5.58529 -0.10046 9a 9a 2 1 -9.38496 -0.52794 -0.00950 9b 9b 2 1 -9.35812 -0.52643 -0.00947 9a 9a 2 2 91.10946 3.57159 0.06424 9b 9b 2 2 54.13713 2.12224 0.03817 9a 9a 3 1 -6.31428 -0.31636 -0.00569 9b 9b 3 1 -6.33239 -0.31726 -0.00571 9a 9a 3 2 7.67262 0.26788 0.00482 9b 9b 3 2 7.64972 0.26708 0.00480 9a 9a 3 3 66.41455 2.06518 0.03715 9b 9b 3 3 19.79609 0.61556 0.01107 9a 9a 4 1 -0.06116 -0.00299 -0.00005 9b 9b 4 1 -0.06116 -0.00299 -0.00005 9a 9a 4 3 0.06823 0.00207 0.00004 9b 9b 4 3 0.06819 0.00207 0.00004 9a 9a 4 4 134.16727 3.98295 0.07164 9b 9b 4 4 85.66567 2.54311 0.04574 9a 9a 5 5 131.87099 3.70787 0.06669 9b 9b 5 5 80.61309 2.26663 0.04077 9a 9a 6 6 -72.41347 -6.01118 -0.10812 9b 9b 6 6 -89.73147 -7.44879 -0.13398 9a 9a 7 6 12.99574 0.55861 0.01005 9b 9b 7 6 12.99659 0.55865 0.01005 9a 9a 7 7 197.27755 4.39087 0.07898 9b 9b 7 7 132.13132 2.94089 0.05290 9a 9a 8a 1 25.86376 2.08575 0.03752 9b 9b 8a 1 -74.94050 -6.04347 -0.10870 9a 9a 8a 2 -27.67005 -1.55497 -0.02797 9b 9b 8a 2 -42.42145 -2.38396 -0.04288 9a 9a 8a 3 0.49860 0.02496 0.00045 9b 9b 8a 3 -2.41472 -0.12086 -0.00217 9a 9a 8b 5 -6.95120 -0.33083 -0.00595 9b 9b 8b 5 -6.02745 -0.28687 -0.00516 9a 9a 8b 6 -0.04762 -0.00389 -0.00007 9b 9b 8b 6 -0.04779 -0.00391 -0.00007 9a 9a 8a 8a -73.65897 -5.93408 -0.10673 9a 9a 8b 8b -22.91852 -1.84635 -0.03321 9b 9b 8a 8a -20.79915 -1.67561 -0.03014 9b 9b 8b 8b -111.44524 -8.97821 -0.16149 9a 9a 9a 1 25.95793 1.43898 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-0.00227 -0.00004 14b 11b 11b 10b -0.16861 -0.00227 -0.00004 14a 12a 1 1 -13.22212 -1.11557 -0.02006 14b 12b 1 1 14.29220 1.20585 0.02169 14a 12a 2 2 -24.39413 -0.99946 -0.01798 14b 12b 2 2 32.79723 1.34375 0.02417 14a 12a 3 3 -22.15930 -0.72017 -0.01295 14b 12b 3 3 50.08137 1.62762 0.02927 14a 12a 4 4 -19.32376 -0.59956 -0.01078 14b 12b 4 4 55.87185 1.73354 0.03118 14a 12a 5 5 -23.18102 -0.68122 -0.01225 14b 12b 5 5 56.22017 1.65215 0.02972 14a 12a 6 6 2.92177 0.25349 0.00456 14b 12b 6 6 29.69462 2.57633 0.04634 14a 12a 7 7 -22.21513 -0.51678 -0.00929 14b 12b 7 7 78.54927 1.82725 0.03287 14a 12a 8a 8a -11.52148 -0.97010 -0.01745 14a 12a 8b 8b -16.12973 -1.35812 -0.02443 14b 12b 8a 8a 11.29301 0.95087 0.01710 14b 12b 8b 8b 16.17460 1.36190 0.02450 14a 12a 9a 9a -22.39684 -0.89110 -0.01603 14a 12a 9b 9b -30.18156 -1.20082 -0.02160 14b 12b 9a 9a 28.55899 1.13627 0.02044 14b 12b 9b 9b 36.53252 1.45351 0.02614 14a 12a 10a 10a -24.34672 -0.69054 -0.01242 14a 12a 10b 10b -30.92270 -0.87705 -0.01577 14b 12b 10a 10a 51.53282 1.46161 0.02629 14b 12b 10b 10b 57.74328 1.63775 0.02946 14a 12a 11a 11a -29.59385 -0.69570 -0.01251 14a 12a 11b 11b -30.48378 -0.71662 -0.01289 14b 12b 11a 11a 69.29308 1.62895 0.02930 14b 12b 11b 11b 70.27632 1.65207 0.02971 14a 12a 12a 1 0.04621 0.00394 0.00007 14a 12b 12b 1 0.04624 0.00394 0.00007 14a 12a 12a 2 0.03535 0.00210 0.00004 14a 12b 12b 2 0.03551 0.00211 0.00004 14a 12a 12a 3 -0.03923 -0.00208 -0.00004 14a 12a 12a 4 -70.99907 -3.67116 -0.06603 14a 12b 12b 4 66.59461 3.44342 0.06193 14b 12a 12a 6 -4.59498 -0.39731 -0.00715 14b 12b 12b 6 12.63198 1.09223 0.01965 14b 12a 12a 7 -86.92478 -3.89181 -0.07000 14b 12b 12b 7 56.36637 2.52364 0.04539 14a 12a 12a 8a -0.02965 -0.00253 -0.00005 14a 12b 12b 8a -0.02969 -0.00253 -0.00005 14b 12a 12a 10b -0.04597 -0.00227 -0.00004 14b 12b 12b 10b -0.04609 -0.00228 -0.00004 14a 12a 12a 12a 10.26651 0.88468 0.01591 14a 12a 12b 12b -2.10837 -0.18168 -0.00327 14b 12a 12a 12b 24.95210 2.15015 0.03867 14b 12b 12b 12b 37.10168 3.19709 0.05750 14a 13a 1 1 18.49627 0.96154 0.01729 14b 13b 1 1 -1.56736 -0.08148 -0.00147 14a 13a 2 2 15.25202 0.38503 0.00693 14b 13b 2 2 -26.32917 -0.66467 -0.01196 14a 13a 3 3 44.94792 0.90007 0.01619 14b 13b 3 3 -7.59939 -0.15218 -0.00274 14a 13a 4 4 69.96109 1.33748 0.02406 14b 13b 4 4 14.88900 0.28464 0.00512 14a 13a 5 5 75.13621 1.36049 0.02447 14b 13b 5 5 17.12238 0.31003 0.00558 14a 13a 6 6 18.68479 0.99885 0.01797 14b 13b 6 6 -0.78152 -0.04178 -0.00075 14a 13a 7 7 25.75543 0.36916 0.00664 14b 13b 7 7 -47.57948 -0.68197 -0.01227 14a 13a 8a 8a -32.65292 -1.69403 -0.03047 14a 13a 8b 8b 72.19145 3.74529 0.06736 14b 13b 8a 8a 52.05978 2.70086 0.04858 14b 13b 8b 8b -52.64644 -2.73129 -0.04913 14a 13a 9a 9a 29.32971 0.71901 0.01293 14a 13a 9b 9b 1.45776 0.03574 0.00064 14b 13b 9a 9a -41.40035 -1.01492 -0.01825 14b 13b 9b 9b -13.48514 -0.33058 -0.00595 14a 13a 10a 10a 50.21047 0.87747 0.01578 14a 13a 10b 10b 108.71477 1.89987 0.03417 14b 13b 10a 10a 48.46361 0.84694 0.01523 14b 13b 10b 10b -10.09517 -0.17642 -0.00317 14a 13a 11a 11a 61.21247 0.88664 0.01595 14a 13a 11b 11b 60.09151 0.87040 0.01566 14b 13b 11a 11a -12.78857 -0.18524 -0.00333 14b 13b 11b 11b -11.58877 -0.16786 -0.00302 14a 13a 12a 12a 74.16479 3.93775 0.07083 14a 13a 12b 12b -34.88116 -1.85200 -0.03331 14b 13b 12a 12a -54.38507 -2.88755 -0.05194 14b 13b 12b 12b 54.52381 2.89492 0.05207 14a 13a 13a 1 0.12168 0.00394 0.00007 14a 13b 13b 1 0.12170 0.00394 0.00007 14a 13a 13a 2 0.09311 0.00210 0.00004 14a 13b 13b 2 0.09320 0.00210 0.00004 14a 13b 13b 3 -0.10263 -0.00206 -0.00004 14a 13a 13a 4 -22.83813 -0.44832 -0.00806 14a 13b 13b 4 10.38190 0.20380 0.00367 14b 13a 13a 6 5.89433 0.19349 0.00348 14b 13b 13b 6 14.96293 0.49118 0.00883 14b 13a 13a 7 -9.83741 -0.16721 -0.00301 14b 13b 13b 7 -71.27845 -1.21156 -0.02179 14a 13a 13a 8a -0.07815 -0.00253 -0.00005 14a 13b 13b 8a -0.07814 -0.00253 -0.00005 14b 13a 13a 10b -0.12116 -0.00227 -0.00004 14b 13b 13b 10b -0.12113 -0.00227 -0.00004 14a 13a 13a 12a -14.75254 -0.48262 -0.00868 14a 13b 13b 12a -15.51215 -0.50747 -0.00913 14b 13a 13a 12b 56.07636 1.83450 0.03300 14b 13b 13b 12b 56.93478 1.86259 0.03350 14a 13a 13a 13a 36.44623 0.73465 0.01321 14a 13a 13b 13b 42.33940 0.85344 0.01535 14b 13a 13a 13b -9.85849 -0.19872 -0.00357 14b 13b 13b 13b -15.80079 -0.31850 -0.00573 14a 14a 1 1 -148.80556 -6.05860 -0.10897 14b 14b 1 1 -101.40938 -4.12887 -0.07426 14a 14a 2 1 15.64764 0.44396 0.00799 14b 14b 2 1 15.83148 0.44918 0.00808 14a 14a 2 2 132.43814 2.61850 0.04710 14b 14b 2 2 229.42991 4.53617 0.08159 14a 14a 3 1 -7.76030 -0.19610 -0.00353 14b 14b 3 1 -7.72391 -0.19518 -0.00351 14a 14a 3 2 20.06420 0.35331 0.00635 14b 14b 3 2 19.90397 0.35049 0.00630 14a 14a 3 3 55.26078 0.86667 0.01559 14b 14b 3 3 177.84774 2.78923 0.05017 14a 14a 4 1 -0.12126 -0.00299 -0.00005 14b 14b 4 1 -0.12127 -0.00299 -0.00005 14a 14a 4 3 0.13537 0.00207 0.00004 14b 14b 4 3 0.13492 0.00207 0.00004 14a 14a 4 4 253.09345 3.78949 0.06816 14b 14b 4 4 379.90048 5.68813 0.10231 14a 14a 5 5 246.70259 3.49857 0.06293 14b 14b 5 5 381.59057 5.41146 0.09733 14a 14a 6 6 -158.78027 -6.64781 -0.11957 14b 14b 6 6 -112.69511 -4.71832 -0.08487 14a 14a 7 6 -2.90614 -0.06300 -0.00113 14b 14b 7 6 -3.16554 -0.06863 -0.00123 14a 14a 7 7 267.08435 2.99821 0.05393 14b 14b 7 7 437.70701 4.91358 0.08838 14a 14a 8a 1 -29.96926 -1.21895 -0.02192 14b 14b 8a 1 -67.31786 -2.73805 -0.04925 14a 14a 8a 2 -68.49889 -1.94150 -0.03492 14b 14b 8a 2 -70.40935 -1.99565 -0.03589 14a 14a 8a 3 -0.60924 -0.01538 -0.00028 14b 14b 8a 3 -3.12776 -0.07896 -0.00142 14a 14a 8b 5 -8.68019 -0.20836 -0.00375 14b 14b 8b 5 -16.93272 -0.40646 -0.00731 14a 14a 8b 6 -0.09458 -0.00390 -0.00007 14b 14b 8b 6 -0.09471 -0.00391 -0.00007 14a 14a 8a 8a -136.78076 -5.55769 -0.09996 14a 14a 8b 8b -151.03332 -6.13680 -0.11038 14b 14b 8a 8a -64.09333 -2.60425 -0.04684 14b 14b 8b 8b -128.89027 -5.23708 -0.09420 14a 14a 9a 1 66.43507 1.85747 0.03341 14b 14b 9a 1 67.73535 1.89383 0.03406 14a 14a 9a 2 87.99389 1.71443 0.03084 14b 14b 9a 2 123.98235 2.41562 0.04345 14a 14a 9a 3 -7.90358 -0.13715 -0.00247 14b 14b 9a 3 -1.09976 -0.01908 -0.00034 14a 14a 9b 5 -62.44098 -1.03033 -0.01853 14b 14b 9b 5 -0.86461 -0.01427 -0.00026 14a 14a 9a 8a -83.95856 -2.34503 -0.04218 14a 14a 9b 8b 22.68134 0.63351 0.01139 14b 14b 9a 8a -84.21788 -2.35227 -0.04231 14b 14b 9b 8b 22.88858 0.63930 0.01150 14a 14a 9a 9a 174.90906 3.35822 0.06040 14a 14a 9b 9b 123.98333 2.38046 0.04282 14b 14b 9a 9a 298.71378 5.73525 0.10316 14b 14b 9b 9b 199.43810 3.82917 0.06887 14a 14a 10a 1 -31.77024 -0.74998 -0.01349 14b 14b 10a 1 -34.42137 -0.81256 -0.01462 14a 14a 10a 2 19.42009 0.31947 0.00575 14b 14b 10a 2 -47.95274 -0.78884 -0.01419 14a 14a 10a 3 -13.60607 -0.19934 -0.00359 14b 14b 10a 3 -26.97001 -0.39514 -0.00711 14a 14a 10b 5 105.53068 1.47025 0.02644 14b 14b 10b 5 24.20530 0.33723 0.00607 14a 14a 10b 6 -0.13675 -0.00327 -0.00006 14b 14b 10b 6 -0.13676 -0.00327 -0.00006 14a 14a 10a 8a -32.89937 -0.77585 -0.01395 14a 14a 10b 8b 29.31766 0.69138 0.01244 14b 14b 10a 8a -36.68331 -0.86508 -0.01556 14b 14b 10b 8b 33.33982 0.78623 0.01414 14a 14a 10a 9a 70.78224 1.14743 0.02064 14a 14a 10b 9b 29.49614 0.47815 0.00860 14b 14b 10a 9a 113.29360 1.83657 0.03303 14b 14b 10b 9b -14.15104 -0.22940 -0.00413 14a 14a 10a 10a 221.93775 3.03765 0.05464 14a 14a 10b 10b 324.30926 4.43880 0.07984 14b 14b 10a 10a 449.05230 6.14615 0.11055 14b 14b 10b 10b 376.72367 5.15619 0.09274 14a 14a 11a 1 3.40185 0.07311 0.00131 14b 14b 11a 1 4.56344 0.09807 0.00176 14a 14a 11a 2 -22.27645 -0.33362 -0.00600 14b 14b 11a 2 -16.08419 -0.24088 -0.00433 14a 14a 11a 3 -23.83857 -0.31797 -0.00572 14b 14b 11a 3 -10.01927 -0.13364 -0.00240 14a 14a 11b 5 -3.78884 -0.04806 -0.00086 14b 14b 11b 5 18.93591 0.24018 0.00432 14a 14a 11a 8a -1.24446 -0.02672 -0.00048 14a 14a 11b 8b -0.81230 -0.01744 -0.00031 14b 14b 11a 8a -2.52790 -0.05427 -0.00098 14b 14b 11b 8b 0.16946 0.00364 0.00007 14a 14a 11a 9a -11.97978 -0.17680 -0.00318 14a 14a 11b 9b 4.57357 0.06750 0.00121 14b 14b 11a 9a -15.43262 -0.22776 -0.00410 14b 14b 11b 9b 9.05946 0.13370 0.00240 14a 14a 11a 10a -118.29079 -1.47398 -0.02651 14a 14a 11b 10b -21.76383 -0.27119 -0.00488 14b 14b 11a 10a -123.69700 -1.54135 -0.02772 14b 14b 11b 10b -15.30186 -0.19067 -0.00343 14a 14a 11a 11a 106.97385 1.21354 0.02183 14a 14a 11b 11b 90.16843 1.02290 0.01840 14b 14b 11a 11a 277.79581 3.15140 0.05668 14b 14b 11b 11b 257.56713 2.92192 0.05255 14a 14a 12a 1 -0.06476 -0.00266 -0.00005 14b 14b 12a 1 -0.06481 -0.00267 -0.00005 14a 14a 12a 4 1.51040 0.03769 0.00068 14b 14b 12a 4 -6.70443 -0.16729 -0.00301 14a 14a 12b 6 29.94609 1.24951 0.02247 14b 14b 12b 6 65.78012 2.74471 0.04937 14a 14a 12b 7 -72.60150 -1.56860 -0.02821 14b 14b 12b 7 -79.35801 -1.71458 -0.03084 14a 14a 12a 8a 0.09012 0.00370 0.00007 14a 14a 12b 8b -0.13444 -0.00553 -0.00010 14b 14b 12a 8a 0.09001 0.00370 0.00007 14b 14b 12b 8b -0.13445 -0.00553 -0.00010 14a 14a 12a 12a -161.80990 -6.72861 -0.12102 14a 14a 12b 12b -150.70935 -6.26701 -0.11272 14b 14b 12a 12a -141.88029 -5.89987 -0.10612 14b 14b 12b 12b -77.98863 -3.24303 -0.05833 14a 14a 13a 1 0.09847 0.00250 0.00004 14b 14b 13a 1 0.09847 0.00250 0.00004 14a 14a 13a 2 0.11716 0.00207 0.00004 14b 14b 13a 2 0.11717 0.00207 0.00004 14a 14a 13a 4 -50.67893 -0.77916 -0.01401 14b 14b 13a 4 27.28610 0.41951 0.00755 14a 14a 13b 6 -48.78496 -1.25423 -0.02256 14b 14b 13b 6 -53.85970 -1.38469 -0.02491 14a 14a 13b 7 46.49232 0.61892 0.01113 14b 14b 13b 7 109.78035 1.46144 0.02629 14a 14a 13a 12a 1.81182 0.04642 0.00083 14a 14a 13b 12b -31.80811 -0.81498 -0.01466 14b 14b 13a 12a 2.35658 0.06038 0.00109 14b 14b 13b 12b -32.50367 -0.83280 -0.01498 14a 14a 13a 13a 132.77015 2.09603 0.03770 14a 14a 13b 13b 152.95935 2.41476 0.04343 14b 14b 13a 13a 253.18284 3.99698 0.07189 14b 14b 13b 13b 275.81844 4.35433 0.07832 14a 14a 14a 1 0.19838 0.00394 0.00007 14a 14b 14b 1 0.19841 0.00394 0.00007 14a 14a 14a 2 0.15188 0.00210 0.00004 14a 14b 14b 2 0.15194 0.00210 0.00004 14a 14a 14a 3 -0.16729 -0.00206 -0.00004 14a 14b 14b 3 -0.16735 -0.00206 -0.00004 14a 14a 14a 4 -28.12753 -0.33869 -0.00609 14a 14b 14b 4 6.05739 0.07294 0.00131 14a 14a 14b 6 14.68325 0.29565 0.00532 14b 14b 14b 6 19.40517 0.39073 0.00703 14a 14a 14b 7 -92.88637 -0.96845 -0.01742 14b 14b 14b 7 -39.92339 -0.41625 -0.00749 14a 14a 14a 8a -0.12737 -0.00253 -0.00005 14a 14b 14b 8a -0.12740 -0.00253 -0.00005 14a 14a 14b 10b -0.19745 -0.00227 -0.00004 14b 14b 14b 10b -0.19747 -0.00227 -0.00004 14a 14a 14a 12a -28.08370 -0.56355 -0.01014 14a 14a 14b 12b 83.22582 1.67008 0.03004 14a 14b 14b 12a -33.19767 -0.66617 -0.01198 14b 14b 14b 12b 88.08141 1.76752 0.03179 14a 14a 14a 13a 77.97954 0.96416 0.01734 14a 14a 14b 13b -9.69882 -0.11992 -0.00216 14a 14b 14b 13a 75.39101 0.93215 0.01677 14b 14b 14b 13b -7.32097 -0.09052 -0.00163 14a 14a 14a 14a 421.04744 4.07727 0.07334 14a 14a 14b 14b 443.48981 4.29459 0.07724 14b 14b 14b 14b 812.67363 7.86963 0.14155 Num. of 4th derivatives larger than 0.371D-04: 1509 over 10626 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 21, 1, 21,338,***, 0,126, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.575196D-05 / 2, 2, 0.575196D-05 / 3, 3, 0.772979D-05 / 4, 4, 0.789395D-05 / 5, 5, 0.789395D-05 / 6, 6, 0.114909D-04 / 7, 7, 0.114909D-04 / 8, 8, 0.123359D-04 / 9, 9, 0.137512D-04 / 10,10, 0.150873D-04 / 11,11, 0.152875D-04 / 12,12, 0.152875D-04 / 13,13, 0.226117D-04 / 14,14, 0.226117D-04 / 15,15, 0.239783D-04 / 16,16, 0.101269D-03 / 17,17, 0.101269D-03 / 18,18, 0.101682D-03 / 19,19, 0.106067D-03 / 20,20, 0.106067D-03 / 21,21, 0.107523D-03 / 1, 1, 4, 0.271012D-07 / 2, 2, 4, -.271012D-07 / 2, 3, 4, -.184142D-07 / 4, 4, 4, -.288242D-07 / 1, 2, 5, -.542024D-07 / 1, 3, 5, 0.184142D-07 / 4, 5, 5, 0.864725D-07 / 1, 1, 6, 0.912732D-08 / 2, 2, 6, -.912732D-08 / 2, 3, 6, 0.440024D-07 / 4, 4, 6, -.251661D-07 / 5, 5, 6, 0.251661D-07 / 4, 6, 6, -.363681D-07 / 6, 6, 6, -.188323D-07 / 1, 2, 7, -.182546D-07 / 1, 3, 7, -.440024D-07 / 4, 5, 7, 0.503323D-07 / 5, 6, 7, 0.727362D-07 / 4, 7, 7, 0.363681D-07 / 6, 7, 7, 0.564968D-07 / 5, 6, 8, -.836404D-07 / 4, 7, 8, 0.836404D-07 / 1, 6, 9, -.329143D-07 / 2, 7, 9, -.329143D-07 / 3, 8, 9, 0.443628D-07 / 1, 1,10, -.190859D-07 / 2, 2,10, -.190859D-07 / 3, 3,10, -.384186D-07 / 4, 4,10, -.119945D-06 / 5, 5,10, -.119945D-06 / 4, 6,10, -.806635D-07 / 6, 6,10, -.138184D-07 / 5, 7,10, -.806635D-07 / 7, 7,10, -.138184D-07 / 8, 8,10, -.179114D-07 / 9, 9,10, -.283675D-07 / 10,10,10, -.676727D-07 / 1, 4,11, 0.227669D-07 / 2, 5,11, -.227669D-07 / 3, 5,11, 0.306203D-07 / 1, 6,11, -.997110D-08 / 2, 7,11, 0.100569D-07 / 3, 7,11, -.166994D-07 / 2, 8,11, 0.339769D-07 / 4, 9,11, -.894386D-07 / 6, 9,11, -.112722D-07 / 4,11,11, -.197631D-07 / 6,11,11, 0.125499D-07 / 10,11,11, -.424055D-07 / 2, 4,12, -.227669D-07 / 3, 4,12, -.306203D-07 / 1, 5,12, -.227669D-07 / 2, 6,12, 0.103413D-07 / 3, 6,12, 0.166994D-07 / 1, 7,12, 0.991379D-08 / 1, 8,12, -.339769D-07 / 5, 9,12, -.894386D-07 / 7, 9,12, -.112722D-07 / 5,11,12, 0.395262D-07 / 7,11,12, -.250998D-07 / 4,12,12, 0.197631D-07 / 6,12,12, -.125499D-07 / 10,12,12, -.424055D-07 / 1, 1,13, -.112762D-07 / 2, 2,13, 0.108414D-07 / 2, 3,13, 0.631122D-07 / 4, 4,13, -.388248D-08 / 5, 5,13, 0.388248D-08 / 4, 6,13, -.127962D-07 / 6, 6,13, -.464639D-07 / 5, 7,13, 0.130812D-07 / 7, 7,13, 0.464639D-07 / 5, 8,13, 0.246527D-07 / 7, 8,13, 0.112129D-06 / 1, 9,13, 0.443239D-07 / 4,10,13, -.150739D-07 / 6,10,13, -.847565D-08 / 1,11,13, -.543984D-07 / 9,11,13, 0.217438D-07 / 11,11,13, 0.211694D-07 / 2,12,13, 0.543984D-07 / 3,12,13, -.882274D-07 / 12,12,13, -.211694D-07 / 4,13,13, 0.444803D-08 / 6,13,13, 0.549273D-08 / 10,13,13, -.698407D-08 / 13,13,13, 0.151559D-07 / 1, 2,14, 0.225430D-07 / 1, 3,14, -.631122D-07 / 4, 5,14, 0.776496D-08 / 5, 6,14, 0.130906D-07 / 4, 7,14, 0.131043D-07 / 6, 7,14, 0.929278D-07 / 4, 8,14, -.246527D-07 / 6, 8,14, -.112129D-06 / 2, 9,14, 0.443239D-07 / 5,10,14, -.150739D-07 / 7,10,14, -.847565D-08 / 2,11,14, 0.543984D-07 / 3,11,14, 0.882274D-07 / 1,12,14, 0.543984D-07 / 9,12,14, 0.217438D-07 / 11,12,14, -.423387D-07 / 5,13,14, -.866093D-08 / 7,13,14, -.112241D-07 / 4,14,14, -.441326D-08 / 6,14,14, -.570308D-08 / 10,14,14, -.698407D-08 / 13,14,14, -.454677D-07 / 1, 1,15, -.498731D-07 / 2, 2,15, -.498731D-07 / 3, 3,15, -.554966D-07 / 4, 4,15, 0.580911D-07 / 5, 5,15, 0.580911D-07 / 4, 6,15, 0.670998D-07 / 6, 6,15, 0.895916D-07 / 5, 7,15, 0.670998D-07 / 7, 7,15, 0.895916D-07 / 8, 8,15, 0.616825D-07 / 9, 9,15, 0.178270D-08 / 10,10,15, 0.913153D-07 / 1,11,15, 0.409405D-07 / 11,11,15, -.365136D-07 / 2,12,15, 0.409405D-07 / 12,12,15, -.365136D-07 / 4,13,15, 0.296748D-07 / 6,13,15, -.109027D-07 / 13,13,15, 0.607875D-07 / 5,14,15, 0.296748D-07 / 7,14,15, -.109027D-07 / 14,14,15, 0.607875D-07 / 10,15,15, -.619515D-07 / 15,15,15, 0.264922D-07 / 1, 1,16, -.582778D-07 / 2, 2,16, 0.582778D-07 / 2, 3,16, 0.535212D-06 / 4, 4,16, 0.110630D-07 / 5, 5,16, -.110630D-07 / 4, 6,16, -.357655D-07 / 6, 6,16, 0.300773D-06 / 5, 7,16, 0.357655D-07 / 7, 7,16, -.300773D-06 / 5, 8,16, 0.532464D-07 / 7, 8,16, -.802498D-06 / 1, 9,16, 0.578427D-06 / 1,11,16, -.446086D-06 / 9,11,16, 0.354350D-06 / 11,11,16, 0.396941D-07 / 2,12,16, 0.446086D-06 / 3,12,16, -.498821D-06 / 12,12,16, -.396941D-07 / 4,13,16, -.423662D-07 / 6,13,16, -.504588D-07 / 10,13,16, -.361122D-07 / 13,13,16, -.159401D-06 / 5,14,16, 0.423662D-07 / 7,14,16, 0.504588D-07 / 8,14,16, 0.324121D-07 / 14,14,16, 0.159401D-06 / 4,15,16, -.664076D-07 / 6,15,16, -.486793D-07 / 13,15,16, -.472483D-06 / 4,16,16, -.836440D-08 / 10,16,16, -.605190D-07 / 13,16,16, 0.911889D-08 / 15,16,16, 0.333632D-07 / 16,16,16, 0.706888D-06 / 1, 2,17, 0.116556D-06 / 1, 3,17, -.535212D-06 / 4, 5,17, -.221259D-07 / 5, 6,17, 0.357655D-07 / 4, 7,17, 0.357655D-07 / 6, 7,17, -.601546D-06 / 4, 8,17, -.532464D-07 / 6, 8,17, 0.802498D-06 / 2, 9,17, 0.578427D-06 / 2,11,17, 0.446086D-06 / 3,11,17, 0.498821D-06 / 1,12,17, 0.446086D-06 / 9,12,17, 0.354350D-06 / 11,12,17, -.793883D-07 / 5,13,17, 0.423662D-07 / 7,13,17, 0.504588D-07 / 8,13,17, -.324121D-07 / 4,14,17, 0.423662D-07 / 6,14,17, 0.504588D-07 / 10,14,17, -.361122D-07 / 13,14,17, 0.318803D-06 / 5,15,17, -.664076D-07 / 7,15,17, -.486793D-07 / 14,15,17, -.472483D-06 / 5,16,17, 0.167288D-07 / 14,16,17, -.185645D-07 / 4,17,17, 0.836440D-08 / 10,17,17, -.605190D-07 / 13,17,17, -.931834D-08 / 15,17,17, 0.333632D-07 / 16,17,17, -.212066D-05 / 1, 1,18, 0.407352D-06 / 2, 2,18, 0.407352D-06 / 3, 3,18, 0.419863D-06 / 4, 4,18, 0.265651D-07 / 5, 5,18, 0.265651D-07 / 4, 6,18, -.332454D-07 / 6, 6,18, 0.434847D-06 / 5, 7,18, -.332454D-07 / 7, 7,18, 0.434847D-06 / 8, 8,18, 0.383256D-06 / 9, 9,18, 0.322875D-06 / 10,10,18, 0.403999D-07 / 1,11,18, 0.696628D-08 / 11,11,18, 0.239795D-06 / 2,12,18, 0.664414D-08 / 12,12,18, 0.239795D-06 / 4,13,18, 0.621270D-07 / 6,13,18, 0.119122D-07 / 13,13,18, 0.224215D-06 / 5,14,18, 0.621270D-07 / 7,14,18, 0.119122D-07 / 14,14,18, 0.224215D-06 / 10,15,18, 0.105731D-07 / 15,15,18, 0.245600D-06 / 4,16,18, 0.157111D-07 / 13,16,18, -.329321D-07 / 16,16,18, -.299728D-05 / 5,17,18, 0.157111D-07 / 14,17,18, -.329321D-07 / 17,17,18, -.299728D-05 / 10,18,18, -.690167D-07 / 15,18,18, 0.350765D-07 / 18,18,18, -.100004D-05 / 1, 4,19, -.665305D-07 / 2, 5,19, 0.665305D-07 / 3, 5,19, 0.676650D-07 / 1, 6,19, 0.442939D-06 / 2, 7,19, -.442939D-06 / 3, 7,19, 0.505086D-07 / 2, 8,19, 0.628360D-06 / 4, 9,19, -.453651D-07 / 6, 9,19, 0.767157D-06 / 1,10,19, 0.709141D-07 / 4,11,19, 0.218588D-07 / 6,11,19, 0.325461D-06 / 10,11,19, -.466851D-07 / 5,12,19, -.218588D-07 / 7,12,19, -.325461D-06 / 8,12,19, 0.402623D-06 / 1,13,19, -.349995D-06 / 9,13,19, -.283269D-07 / 11,13,19, 0.305878D-06 / 2,14,19, 0.349995D-06 / 3,14,19, 0.740922D-06 / 12,14,19, -.305878D-06 / 1,15,19, 0.473670D-06 / 11,15,19, -.466705D-06 / 1,16,19, 0.307825D-07 / 2,17,19, -.307825D-07 / 3,17,19, -.851343D-07 / 1,18,19, 0.388738D-07 / 11,18,19, -.115148D-07 / 4,19,19, 0.280999D-07 / 6,19,19, 0.891532D-08 / 10,19,19, -.868529D-07 / 13,19,19, 0.145511D-06 / 15,19,19, -.195620D-06 / 16,19,19, -.228584D-05 / 18,19,19, -.323875D-05 / 2, 4,20, 0.665305D-07 / 3, 4,20, -.676650D-07 / 1, 5,20, 0.665305D-07 / 2, 6,20, -.442939D-06 / 3, 6,20, -.505086D-07 / 1, 7,20, -.442939D-06 / 1, 8,20, -.628360D-06 / 5, 9,20, -.453651D-07 / 7, 9,20, 0.767157D-06 / 2,10,20, 0.709141D-07 / 5,11,20, -.218588D-07 / 7,11,20, -.325461D-06 / 8,11,20, -.402623D-06 / 4,12,20, -.218588D-07 / 6,12,20, -.325461D-06 / 10,12,20, -.466851D-07 / 2,13,20, 0.349995D-06 / 3,13,20, -.740922D-06 / 12,13,20, -.305878D-06 / 1,14,20, 0.349995D-06 / 9,14,20, -.283269D-07 / 11,14,20, -.305878D-06 / 2,15,20, 0.473670D-06 / 12,15,20, -.466705D-06 / 2,16,20, -.307825D-07 / 3,16,20, 0.851343D-07 / 1,17,20, -.307825D-07 / 2,18,20, 0.388738D-07 / 12,18,20, -.115148D-07 / 5,19,20, -.561999D-07 / 7,19,20, -.178306D-07 / 14,19,20, -.291022D-06 / 17,19,20, 0.457168D-05 / 4,20,20, -.280999D-07 / 6,20,20, -.891532D-08 / 10,20,20, -.868529D-07 / 13,20,20, -.145511D-06 / 15,20,20, -.195620D-06 / 16,20,20, 0.228584D-05 / 18,20,20, -.323875D-05 / 2, 4,21, -.218310D-07 / 1, 5,21, 0.218310D-07 / 2, 6,21, 0.691704D-06 / 1, 7,21, -.691704D-06 / 8, 9,21, 0.734531D-06 / 3,10,21, -.114658D-06 / 5,11,21, 0.774670D-07 / 7,11,21, -.388724D-06 / 4,12,21, -.774670D-07 / 6,12,21, 0.388724D-06 / 2,13,21, 0.443474D-06 / 12,13,21, -.456373D-06 / 1,14,21, -.443474D-06 / 11,14,21, 0.456373D-06 / 3,15,21, -.745434D-06 / 2,16,21, -.173429D-07 / 12,16,21, -.161319D-07 / 1,17,21, 0.177376D-07 / 11,17,21, 0.161319D-07 / 3,18,21, -.687530D-07 / 5,19,21, 0.444935D-07 / 7,19,21, 0.284945D-07 / 14,19,21, 0.417726D-06 / 17,19,21, -.644283D-05 / 4,20,21, -.444935D-07 / 6,20,21, -.284945D-07 / 13,20,21, -.417726D-06 / 16,20,21, 0.644283D-05 / 10,21,21, -.101967D-06 / 15,21,21, -.198190D-06 / 18,21,21, -.322252D-05 / 1, 1, 1, 1, 0.919563D-09 / 1, 1, 2, 2, 0.581146D-08 / 2, 2, 2, 2, 0.177487D-08 / 1, 1, 3, 3, 0.405720D-08 / 2, 2, 3, 3, 0.664907D-08 / 2, 3, 3, 3, -.626822D-09 / 3, 3, 3, 3, 0.909573D-09 / 1, 1, 4, 4, 0.164217D-08 / 2, 2, 4, 4, 0.426449D-08 / 2, 3, 4, 4, -.162496D-08 / 3, 3, 4, 4, 0.167726D-08 / 4, 4, 4, 4, 0.275356D-09 / 1, 1, 5, 5, 0.138419D-08 / 2, 2, 5, 5, 0.395395D-08 / 2, 3, 5, 5, -.210358D-08 / 3, 3, 5, 5, 0.138601D-08 / 4, 4, 5, 5, 0.993175D-09 / 5, 5, 5, 5, 0.178011D-09 / 1, 1, 6, 6, 0.411056D-08 / 2, 2, 6, 6, 0.831700D-08 / 2, 3, 6, 6, -.689953D-09 / 3, 3, 6, 6, 0.393357D-08 / 4, 4, 6, 6, 0.245225D-08 / 5, 5, 6, 6, 0.209346D-08 / 4, 6, 6, 6, -.166606D-08 / 6, 6, 6, 6, 0.136779D-08 / 1, 1, 7, 7, 0.600661D-08 / 2, 2, 7, 7, 0.697738D-08 / 2, 3, 7, 7, -.304174D-08 / 3, 3, 7, 7, 0.419979D-08 / 4, 4, 7, 7, 0.264992D-08 / 5, 5, 7, 7, 0.245225D-08 / 4, 6, 7, 7, -.408345D-08 / 6, 6, 7, 7, 0.541146D-08 / 2, 7, 7, 7, -.204990D-11 / 5, 7, 7, 7, -.516306D-09 / 7, 7, 7, 7, 0.145558D-08 / 1, 1, 8, 8, 0.473427D-08 / 2, 2, 8, 8, 0.732280D-08 / 2, 3, 8, 8, -.186138D-08 / 3, 3, 8, 8, 0.373135D-08 / 4, 4, 8, 8, 0.228780D-08 / 5, 5, 8, 8, 0.200033D-08 / 4, 6, 8, 8, -.439581D-08 / 6, 6, 8, 8, 0.637245D-08 / 2, 7, 8, 8, -.615039D-11 / 5, 7, 8, 8, -.930233D-09 / 7, 7, 8, 8, 0.663766D-08 / 5, 8, 8, 8, 0.892547D-10 / 7, 8, 8, 8, 0.809607D-09 / 8, 8, 8, 8, 0.102000D-08 / 1, 1, 9, 9, 0.512795D-08 / 2, 2, 9, 9, 0.769721D-08 / 2, 3, 9, 9, -.186784D-08 / 3, 3, 9, 9, 0.420603D-08 / 4, 4, 9, 9, 0.292201D-08 / 5, 5, 9, 9, 0.263716D-08 / 4, 6, 9, 9, -.402106D-08 / 6, 6, 9, 9, 0.621246D-08 / 2, 7, 9, 9, -.614956D-11 / 5, 7, 9, 9, -.561175D-09 / 7, 7, 9, 9, 0.648344D-08 / 5, 8, 9, 9, 0.266773D-09 / 7, 8, 9, 9, 0.243485D-08 / 8, 8, 9, 9, 0.638072D-08 / 1, 9, 9, 9, -.113642D-09 / 9, 9, 9, 9, 0.108603D-08 / 1, 1,10,10, 0.117278D-08 / 2, 2,10,10, 0.377440D-08 / 2, 3,10,10, -.186730D-08 / 3, 3,10,10, 0.135238D-08 / 4, 4,10,10, 0.140664D-08 / 5, 5,10,10, 0.111538D-08 / 4, 6,10,10, -.300374D-08 / 6, 6,10,10, 0.208100D-08 / 2, 7,10,10, -.615177D-11 / 3, 7,10,10, 0.558204D-11 / 5, 7,10,10, 0.475474D-09 / 7, 7,10,10, 0.234611D-08 / 5, 8,10,10, 0.270580D-09 / 7, 8,10,10, 0.243465D-08 / 8, 8,10,10, 0.178351D-08 / 1, 9,10,10, -.331396D-09 / 9, 9,10,10, 0.251713D-08 / 1,10,10,10, -.186028D-11 / 4,10,10,10, -.203692D-09 / 6,10,10,10, -.269189D-09 / 9,10,10,10, 0.187108D-11 / 10,10,10,10, 0.233954D-09 / 1, 1,11,11, 0.283636D-08 / 2, 2,11,11, 0.540873D-08 / 2, 3,11,11, -.452543D-09 / 3, 3,11,11, 0.298266D-08 / 4, 4,11,11, 0.126378D-08 / 5, 5,11,11, 0.852511D-09 / 4, 6,11,11, -.384699D-08 / 6, 6,11,11, 0.318925D-08 / 2, 7,11,11, -.615448D-11 / 5, 7,11,11, -.485500D-09 / 7, 7,11,11, 0.378343D-08 / 5, 8,11,11, 0.263637D-09 / 7, 8,11,11, 0.291878D-08 / 8, 8,11,11, 0.339520D-08 / 1, 9,11,11, -.121334D-08 / 9, 9,11,11, 0.395358D-08 / 4,10,11,11, -.641088D-09 / 6,10,11,11, -.999297D-09 / 9,10,11,11, 0.560529D-11 / 10,10,11,11, 0.728746D-09 / 1,11,11,11, 0.662754D-09 / 9,11,11,11, -.743469D-10 / 11,11,11,11, 0.405344D-09 / 1, 1,12,12, 0.326766D-08 / 2, 2,12,12, 0.589230D-08 / 2, 3,12,12, -.327897D-08 / 3, 3,12,12, 0.344308D-08 / 4, 4,12,12, 0.159940D-08 / 5, 5,12,12, 0.142842D-08 / 4, 6,12,12, -.396069D-08 / 6, 6,12,12, 0.397695D-08 / 2, 7,12,12, -.615271D-11 / 5, 7,12,12, -.371907D-09 / 7, 7,12,12, 0.390883D-08 / 5, 8,12,12, 0.275621D-09 / 7, 8,12,12, 0.194575D-08 / 8, 8,12,12, 0.385104D-08 / 1, 9,12,12, 0.551568D-09 / 9, 9,12,12, 0.441131D-08 / 1,10,12,12, -.558064D-11 / 4,10,12,12, -.579840D-09 / 6,10,12,12, -.615102D-09 / 9,10,12,12, 0.560857D-11 / 10,10,12,12, 0.118590D-08 / 1,11,12,12, 0.230976D-08 / 9,11,12,12, -.747789D-09 / 11,11,12,12, 0.219364D-08 / 2,12,12,12, -.287329D-09 / 3,12,12,12, 0.103162D-08 / 12,12,12,12, 0.557199D-09 / 1, 1,13,13, 0.454436D-08 / 2, 2,13,13, 0.776096D-08 / 2, 3,13,13, -.379440D-08 / 3, 3,13,13, 0.594174D-08 / 4, 4,13,13, 0.325917D-08 / 5, 5,13,13, 0.303534D-08 / 4, 6,13,13, -.364978D-08 / 6, 6,13,13, 0.477408D-08 / 2, 7,13,13, -.615102D-11 / 5, 7,13,13, -.184936D-09 / 7, 7,13,13, 0.542121D-08 / 5, 8,13,13, 0.287521D-09 / 7, 8,13,13, 0.312616D-08 / 8, 8,13,13, 0.501750D-08 / 1, 9,13,13, -.595797D-09 / 9, 9,13,13, 0.538975D-08 / 4,10,13,13, -.477127D-09 / 6,10,13,13, -.767020D-09 / 9,10,13,13, 0.561020D-11 / 10,10,13,13, 0.279461D-08 / 1,11,13,13, 0.194593D-08 / 9,11,13,13, -.747772D-09 / 11,11,13,13, 0.387222D-08 / 2,12,13,13, -.274678D-08 / 3,12,13,13, 0.453911D-08 / 12,12,13,13, 0.506420D-08 / 4,13,13,13, -.136295D-09 / 6,13,13,13, 0.133313D-08 / 10,13,13,13, -.225928D-10 / 13,13,13,13, 0.112077D-08 / 1, 1,14,14, 0.322124D-08 / 2, 2,14,14, 0.518165D-08 / 2, 3,14,14, 0.576822D-10 / 3, 3,14,14, 0.397962D-08 / 4, 4,14,14, 0.135970D-08 / 5, 5,14,14, 0.100544D-08 / 4, 6,14,14, -.365524D-08 / 6, 6,14,14, 0.319892D-08 / 2, 7,14,14, -.615277D-11 / 5, 7,14,14, -.183867D-09 / 7, 7,14,14, 0.308381D-08 / 5, 8,14,14, 0.240788D-09 / 7, 8,14,14, 0.174041D-08 / 8, 8,14,14, 0.306721D-08 / 1, 9,14,14, -.831562D-10 / 9, 9,14,14, 0.344135D-08 / 4,10,14,14, -.743741D-09 / 6,10,14,14, -.844604D-09 / 9,10,14,14, 0.560716D-11 / 10,10,14,14, 0.832985D-09 / 1,11,14,14, 0.967180D-10 / 9,11,14,14, -.213706D-09 / 11,11,14,14, 0.264730D-08 / 2,12,14,14, -.894696D-09 / 3,12,14,14, 0.108313D-08 / 12,12,14,14, 0.236911D-08 / 4,13,14,14, -.619805D-09 / 6,13,14,14, 0.393186D-08 / 10,13,14,14, -.354297D-09 / 13,13,14,14, 0.389791D-08 / 5,14,14,14, 0.139205D-09 / 7,14,14,14, 0.972625D-10 / 8,14,14,14, -.469684D-09 / 14,14,14,14, 0.468994D-09 / 1, 1,15,15, 0.354337D-08 / 2, 2,15,15, 0.613837D-08 / 2, 3,15,15, -.187721D-08 / 3, 3,15,15, 0.463768D-08 / 4, 4,15,15, 0.213996D-08 / 5, 5,15,15, 0.184857D-08 / 4, 6,15,15, -.349342D-08 / 6, 6,15,15, 0.353352D-08 / 2, 7,15,15, -.615131D-11 / 5, 7,15,15, -.201362D-10 / 7, 7,15,15, 0.379519D-08 / 5, 8,15,15, 0.267706D-09 / 7, 8,15,15, 0.242900D-08 / 8, 8,15,15, 0.347156D-08 / 1, 9,15,15, -.331847D-09 / 9, 9,15,15, 0.399684D-08 / 4,10,15,15, -.610929D-09 / 6,10,15,15, -.805935D-09 / 9,10,15,15, 0.560999D-11 / 10,10,15,15, 0.186654D-08 / 1,11,15,15, 0.104205D-08 / 9,11,15,15, -.478374D-09 / 11,11,15,15, 0.277557D-08 / 2,12,15,15, -.179887D-08 / 3,12,15,15, 0.281933D-08 / 12,12,15,15, 0.323612D-08 / 4,13,15,15, -.649993D-09 / 6,13,15,15, 0.396912D-08 / 10,13,15,15, -.209524D-09 / 13,13,15,15, 0.483309D-08 / 5,14,15,15, 0.184076D-09 / 7,14,15,15, 0.255957D-09 / 8,14,15,15, -.142763D-08 / 14,14,15,15, 0.287182D-08 / 1,15,15,15, 0.189627D-11 / 4,15,15,15, -.259655D-09 / 6,15,15,15, -.210071D-09 / 10,15,15,15, 0.157184D-09 / 11,15,15,15, 0.186636D-11 / 13,15,15,15, 0.186508D-08 / 15,15,15,15, 0.585475D-09 / 1, 1,16,16, -.752069D-08 / 2, 2,16,16, -.352408D-08 / 2, 3,16,16, 0.621506D-08 / 3, 3,16,16, -.701521D-08 / 4, 4,16,16, 0.137951D-08 / 5, 5,16,16, 0.100032D-08 / 4, 6,16,16, -.261147D-08 / 6, 6,16,16, -.194155D-08 / 2, 7,16,16, -.614360D-11 / 3, 7,16,16, 0.560559D-11 / 5, 7,16,16, 0.315518D-08 / 7, 7,16,16, -.110974D-07 / 5, 8,16,16, 0.180235D-08 / 7, 8,16,16, -.105920D-07 / 8, 8,16,16, -.619281D-08 / 1, 9,16,16, 0.884784D-08 / 9, 9,16,16, -.489688D-08 / 4,10,16,16, -.596182D-09 / 6,10,16,16, -.942684D-09 / 9,10,16,16, 0.559446D-11 / 10,10,16,16, 0.656172D-09 / 1,11,16,16, -.458474D-08 / 9,11,16,16, 0.621171D-08 / 11,11,16,16, -.420861D-08 / 2,12,16,16, 0.730962D-08 / 3,12,16,16, -.551603D-08 / 12,12,16,16, -.500980D-08 / 4,13,16,16, -.227726D-08 / 6,13,16,16, 0.287947D-08 / 10,13,16,16, -.230687D-08 / 13,13,16,16, -.803003D-08 / 5,14,16,16, -.519951D-09 / 7,14,16,16, 0.865675D-09 / 8,14,16,16, -.880055D-09 / 14,14,16,16, -.226745D-08 / 1,15,16,16, 0.568190D-11 / 4,15,16,16, -.150935D-08 / 6,15,16,16, -.135268D-08 / 10,15,16,16, -.257685D-08 / 11,15,16,16, 0.559335D-11 / 13,15,16,16, -.539341D-08 / 15,15,16,16, -.548183D-08 / 1,16,16,16, -.228253D-11 / 4,16,16,16, -.132764D-09 / 6,16,16,16, -.832332D-09 / 10,16,16,16, -.423914D-09 / 13,16,16,16, -.145143D-08 / 15,16,16,16, -.147443D-08 / 16,16,16,16, 0.103397D-07 / 1, 1,17,17, -.830435D-08 / 2, 2,17,17, -.708684D-08 / 2, 3,17,17, -.992612D-08 / 3, 3,17,17, -.919662D-08 / 4, 4,17,17, -.899294D-09 / 5, 5,17,17, -.110354D-08 / 4, 6,17,17, -.333427D-09 / 6, 6,17,17, -.135001D-07 / 2, 7,17,17, -.614934D-11 / 3, 7,17,17, 0.558718D-11 / 5, 7,17,17, 0.863600D-09 / 7, 7,17,17, -.386732D-08 / 5, 8,17,17, -.125594D-08 / 7, 8,17,17, 0.153898D-07 / 8, 8,17,17, -.835638D-08 / 1, 9,17,17, -.946782D-08 / 9, 9,17,17, -.706217D-08 / 1,10,17,17, -.561368D-11 / 4,10,17,17, -.626545D-09 / 6,10,17,17, -.669180D-09 / 9,10,17,17, 0.566831D-11 / 10,10,17,17, -.153461D-08 / 1,11,17,17, 0.101363D-07 / 9,11,17,17, -.714226D-08 / 11,11,17,17, -.764509D-08 / 2,12,17,17, -.739199D-08 / 3,12,17,17, 0.111251D-07 / 12,12,17,17, -.592968D-08 / 4,13,17,17, -.135276D-08 / 6,13,17,17, 0.458446D-08 / 10,13,17,17, 0.186851D-08 / 13,13,17,17, -.249849D-08 / 5,14,17,17, -.144001D-08 / 7,14,17,17, -.843548D-09 / 8,14,17,17, -.197574D-08 / 14,14,17,17, -.121493D-07 / 1,15,17,17, 0.568103D-11 / 4,15,17,17, -.512943D-10 / 6,15,17,17, 0.795243D-10 / 10,15,17,17, -.257194D-08 / 11,15,17,17, 0.558326D-11 / 13,15,17,17, 0.165264D-07 / 15,15,17,17, -.765961D-08 / 1,16,17,17, -.684081D-11 / 4,16,17,17, -.362792D-09 / 6,16,17,17, -.238289D-08 / 10,16,17,17, 0.102488D-08 / 13,16,17,17, -.527954D-08 / 15,16,17,17, -.619168D-08 / 16,16,17,17, 0.198496D-07 / 5,17,17,17, -.106145D-09 / 7,17,17,17, 0.560832D-09 / 8,17,17,17, -.224650D-09 / 14,17,17,17, 0.121402D-08 / 17,17,17,17, 0.964039D-08 / 1, 1,18,18, -.819852D-08 / 2, 2,18,18, -.558720D-08 / 2, 3,18,18, -.185608D-08 / 3, 3,18,18, -.842685D-08 / 5, 5,18,18, -.303860D-09 / 4, 6,18,18, -.151485D-08 / 6, 6,18,18, -.809680D-08 / 2, 7,18,18, -.616279D-11 / 3, 7,18,18, 0.559762D-11 / 5, 7,18,18, 0.196996D-08 / 7, 7,18,18, -.785802D-08 / 5, 8,18,18, 0.274167D-09 / 7, 8,18,18, 0.240143D-08 / 8, 8,18,18, -.765091D-08 / 1, 9,18,18, -.309806D-09 / 9, 9,18,18, -.616089D-08 / 1,10,18,18, -.558337D-11 / 4,10,18,18, -.611287D-09 / 6,10,18,18, -.806699D-09 / 9,10,18,18, 0.563130D-11 / 10,10,18,18, -.670863D-09 / 1,11,18,18, 0.260232D-08 / 9,11,18,18, -.467654D-09 / 11,11,18,18, -.630533D-08 / 2,12,18,18, -.220518D-09 / 3,12,18,18, 0.280683D-08 / 12,12,18,18, -.584697D-08 / 4,13,18,18, -.180702D-08 / 6,13,18,18, 0.378120D-08 / 10,13,18,18, -.220337D-09 / 13,13,18,18, -.560825D-08 / 5,14,18,18, -.970930D-09 / 7,14,18,18, 0.565237D-10 / 8,14,18,18, -.143083D-08 / 14,14,18,18, -.755804D-08 / 1,15,18,18, 0.570134D-11 / 4,15,18,18, -.779600D-09 / 6,15,18,18, -.637917D-09 / 10,15,18,18, -.258339D-08 / 13,15,18,18, 0.556886D-08 / 15,15,18,18, -.684452D-08 / 1,16,18,18, -.684322D-11 / 4,16,18,18, -.344706D-09 / 6,16,18,18, -.237319D-08 / 10,16,18,18, -.123597D-09 / 13,16,18,18, -.462738D-08 / 15,16,18,18, -.531000D-08 / 16,16,18,18, 0.405601D-07 / 5,17,18,18, -.259234D-09 / 7,17,18,18, 0.180837D-08 / 8,17,18,18, -.793797D-09 / 14,17,18,18, 0.343548D-08 / 17,17,18,18, 0.384605D-07 / 1,18,18,18, 0.355553D-11 / 4,18,18,18, 0.758834D-10 / 6,18,18,18, -.694892D-09 / 9,18,18,18, 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10,13,19,19, 0.255402D-08 / 13,13,19,19, -.395950D-08 / 5,14,19,19, -.166702D-08 / 7,14,19,19, -.919848D-09 / 8,14,19,19, -.209808D-08 / 14,14,19,19, -.159081D-07 / 1,15,19,19, 0.568431D-11 / 4,15,19,19, 0.459963D-10 / 6,15,19,19, 0.104637D-09 / 10,15,19,19, -.337893D-08 / 13,15,19,19, 0.195513D-07 / 15,15,19,19, -.101327D-07 / 1,16,19,19, -.683544D-11 / 4,16,19,19, -.434111D-09 / 6,16,19,19, -.251334D-08 / 10,16,19,19, 0.190413D-08 / 13,16,19,19, -.791015D-08 / 15,16,19,19, -.258488D-08 / 16,16,19,19, 0.213941D-07 / 5,17,19,19, -.776816D-09 / 7,17,19,19, 0.145221D-08 / 8,17,19,19, -.973815D-09 / 14,17,19,19, -.422137D-08 / 17,17,19,19, 0.632528D-07 / 1,18,19,19, 0.106627D-10 / 4,18,19,19, 0.564124D-10 / 6,18,19,19, -.231695D-08 / 9,18,19,19, -.810201D-11 / 10,18,19,19, 0.231548D-08 / 11,18,19,19, 0.677742D-11 / 13,18,19,19, 0.204177D-08 / 15,18,19,19, 0.411943D-08 / 16,18,19,19, 0.567138D-07 / 18,18,19,19, 0.419210D-07 / 1,19,19,19, 0.798098D-09 / 9,19,19,19, -.104346D-09 / 11,19,19,19, -.178229D-08 / 16,19,19,19, 0.337572D-11 / 18,19,19,19, -.242441D-11 / 19,19,19,19, 0.113226D-07 / 1, 1,20,20, -.848054D-08 / 2, 2,20,20, -.438849D-08 / 2, 3,20,20, 0.683001D-08 / 3, 3,20,20, -.794673D-08 / 4, 4,20,20, 0.946666D-09 / 5, 5,20,20, 0.479671D-09 / 4, 6,20,20, -.256695D-08 / 6, 6,20,20, -.298613D-08 / 2, 7,20,20, -.616654D-11 / 3, 7,20,20, 0.560858D-11 / 5, 7,20,20, 0.324709D-08 / 7, 7,20,20, -.132458D-07 / 5, 8,20,20, 0.187700D-08 / 7, 8,20,20, -.123467D-07 / 8, 8,20,20, -.778719D-08 / 1, 9,20,20, 0.931930D-08 / 9, 9,20,20, -.572725D-08 / 4,10,20,20, -.576548D-09 / 6,10,20,20, -.925285D-09 / 9,10,20,20, 0.559329D-11 / 10,10,20,20, 0.913814D-10 / 1,11,20,20, -.501227D-08 / 9,11,20,20, 0.654351D-08 / 11,11,20,20, -.501771D-08 / 2,12,20,20, 0.783483D-08 / 3,12,20,20, -.596197D-08 / 12,12,20,20, -.587969D-08 / 4,13,20,20, -.250380D-08 / 6,13,20,20, 0.280266D-08 / 10,13,20,20, -.299760D-08 / 13,13,20,20, -.118546D-07 / 5,14,20,20, -.631721D-09 / 7,14,20,20, 0.982432D-09 / 8,14,20,20, -.756700D-09 / 14,14,20,20, -.378710D-08 / 1,15,20,20, 0.570978D-11 / 4,15,20,20, -.160498D-08 / 6,15,20,20, -.137849D-08 / 10,15,20,20, -.338512D-08 / 13,15,20,20, -.843056D-08 / 15,15,20,20, -.801727D-08 / 1,16,20,20, -.684410D-11 / 4,16,20,20, -.857755D-09 / 6,16,20,20, -.272679D-08 / 10,16,20,20, -.215010D-08 / 13,16,20,20, -.122273D-07 / 15,16,20,20, -.803686D-08 / 16,16,20,20, 0.673489D-07 / 5,17,20,20, -.341773D-09 / 7,17,20,20, 0.167134D-08 / 8,17,20,20, -.615673D-09 / 14,17,20,20, 0.205174D-09 / 17,17,20,20, 0.213941D-07 / 1,18,20,20, 0.106700D-10 / 4,18,20,20, 0.398835D-09 / 6,18,20,20, -.185281D-08 / 9,18,20,20, -.810578D-11 / 10,18,20,20, 0.230575D-08 / 11,18,20,20, 0.677906D-11 / 13,18,20,20, 0.805408D-08 / 15,18,20,20, 0.406851D-08 / 16,18,20,20, -.671522D-07 / 18,18,20,20, 0.439396D-07 / 1,19,20,20, -.491702D-09 / 9,19,20,20, 0.423624D-10 / 11,19,20,20, -.133768D-08 / 16,19,20,20, 0.984373D-11 / 18,19,20,20, -.727284D-11 / 19,19,20,20, 0.226886D-07 / 2,20,20,20, 0.288421D-08 / 3,20,20,20, -.255638D-08 / 12,20,20,20, -.256638D-08 / 17,20,20,20, -.500221D-11 / 20,20,20,20, 0.119873D-07 / 1, 1,21,21, -.899584D-08 / 2, 2,21,21, -.638485D-08 / 2, 3,21,21, -.185224D-08 / 3, 3,21,21, -.914090D-08 / 4, 4,21,21, -.492206D-09 / 5, 5,21,21, -.784348D-09 / 4, 6,21,21, -.132050D-08 / 6, 6,21,21, -.958587D-08 / 2, 7,21,21, -.614172D-11 / 3, 7,21,21, 0.559665D-11 / 5, 7,21,21, 0.216462D-08 / 7, 7,21,21, -.935037D-08 / 5, 8,21,21, 0.275116D-09 / 7, 8,21,21, 0.239663D-08 / 8, 8,21,21, -.895056D-08 / 1, 9,21,21, -.307005D-09 / 9, 9,21,21, -.713270D-08 / 1,10,21,21, -.558844D-11 / 4,10,21,21, -.611494D-09 / 6,10,21,21, -.806652D-09 / 9,10,21,21, 0.563246D-11 / 10,10,21,21, -.122693D-08 / 1,11,21,21, 0.270329D-08 / 9,11,21,21, -.464447D-09 / 11,11,21,21, -.704246D-08 / 2,12,21,21, -.113070D-09 / 3,12,21,21, 0.280313D-08 / 12,12,21,21, -.658548D-08 / 4,13,21,21, -.197157D-08 / 6,13,21,21, 0.368114D-08 / 10,13,21,21, -.222152D-09 / 13,13,21,21, -.813436D-08 / 5,14,21,21, -.113667D-08 / 7,14,21,21, -.431101D-10 / 8,14,21,21, -.142975D-08 / 14,14,21,21, -.100797D-07 / 1,15,21,21, 0.567665D-11 / 4,15,21,21, -.779478D-09 / 6,15,21,21, -.638328D-09 / 10,15,21,21, -.334689D-08 / 11,15,21,21, 0.558891D-11 / 13,15,21,21, 0.556444D-08 / 15,15,21,21, -.941244D-08 / 1,16,21,21, -.684207D-11 / 4,16,21,21, -.661144D-09 / 6,16,21,21, -.287805D-08 / 10,16,21,21, -.122780D-09 / 13,16,21,21, -.982194D-08 / 15,16,21,21, -.531314D-08 / 16,16,21,21, 0.438539D-07 / 5,17,21,21, -.574387D-09 / 7,17,21,21, 0.130367D-08 / 8,17,21,21, -.793823D-09 / 14,17,21,21, -.175596D-08 / 17,17,21,21, 0.417748D-07 / 1,18,21,21, 0.106647D-10 / 4,18,21,21, 0.227940D-09 / 6,18,21,21, -.208423D-08 / 9,18,21,21, -.810374D-11 / 10,18,21,21, 0.221267D-08 / 11,18,21,21, 0.677870D-11 / 13,18,21,21, 0.505032D-08 / 15,18,21,21, 0.386457D-08 / 16,18,21,21, -.521955D-08 / 18,18,21,21, 0.425027D-07 / 1,19,21,21, 0.686060D-09 / 9,19,21,21, -.134317D-09 / 11,19,21,21, -.307510D-08 / 16,19,21,21, 0.100959D-10 / 18,19,21,21, -.711772D-11 / 19,19,21,21, 0.447210D-07 / 2,20,21,21, 0.697259D-08 / 3,20,21,21, -.443433D-08 / 12,20,21,21, -.546014D-08 / 17,20,21,21, -.150354D-10 / 20,20,21,21, 0.467153D-07 / 2,21,21,21, 0.314044D-09 / 3,21,21,21, -.134640D-08 / 7,21,21,21, -.295517D-11 / 12,21,21,21, -.118004D-08 / 17,21,21,21, -.348916D-11 / 20,21,21,21, 0.174607D-08 / 21,21,21,21, 0.753758D-08 / 0.162976D+06,0.162976D+06,0.260887D+06 / 4,22, 2, -.348926D-01 / 4,22, 3, -.391782D-01 / 5,22, 1, -.348999D-01 / 6,22, 2, 0.154148D+00 / 6,22, 3, 0.363349D+00 / 7,22, 1, 0.154157D+00 / 8,22, 1, -.229606D+00 / 9,22, 5, 0.214044D-01 / 9,22, 7, 0.195520D-01 / 10,22, 2, 0.606146D-01 / 11,22, 5, 0.328516D+00 / 11,22, 7, 0.211848D+00 / 11,22, 8, -.304934D+00 / 12,22, 4, 0.328446D+00 / 12,22, 6, 0.211835D+00 / 12,22,10, -.364792D+00 / 13,22, 2, -.231331D+00 / 13,22, 3, 0.130013D-01 / 13,22,12, -.106689D+00 / 14,22, 1, -.231333D+00 / 14,22, 9, -.389493D+00 / 14,22,11, -.106690D+00 / 15,22, 2, 0.273241D+00 / 15,22,12, 0.177617D+00 / 16,22, 2, -.640395D+00 / 16,22, 3, 0.706965D+00 / 16,22,12, 0.100596D+00 / 17,22, 1, -.640395D+00 / 17,22, 9, -.589453D+00 / 17,22,11, 0.100583D+00 / 18,22, 2, 0.443542D-02 / 18,22,12, -.813012D+00 / 19,22, 5, -.184960D-01 / 19,22, 7, 0.453355D+00 / 19,22, 8, -.595227D+00 / 19,22,14, 0.480180D+00 / 19,22,17, -.214438D-01 / 20,22, 4, -.184916D-01 / 20,22, 6, 0.453326D+00 / 20,22,10, 0.141160D+00 / 20,22,13, 0.480178D+00 / 20,22,15, 0.688955D+00 / 20,22,16, -.214445D-01 / 20,22,18, 0.404798D-01 / 21,22, 4, 0.106309D+00 / 21,22, 6, -.564074D+00 / 21,22,13, 0.732116D+00 / 21,22,16, -.305413D-01 / 4,22, 1, -.348924D-01 / 5,22, 2, 0.348999D-01 / 5,22, 3, -.391865D-01 / 6,22, 1, 0.154148D+00 / 7,22, 2, -.154157D+00 / 7,22, 3, 0.363370D+00 / 8,22, 2, -.229606D+00 / 9,22, 4, -.214004D-01 / 9,22, 6, -.195513D-01 / 10,22, 1, -.606147D-01 / 11,22, 4, 0.328445D+00 / 11,22, 6, 0.211836D+00 / 11,22,10, 0.364792D+00 / 12,22, 5, -.328516D+00 / 12,22, 7, -.211847D+00 / 12,22, 8, -.304934D+00 / 13,22, 1, -.231331D+00 / 13,22, 9, 0.389490D+00 / 13,22,11, -.106689D+00 / 14,22, 2, 0.231333D+00 / 14,22, 3, 0.130016D-01 / 14,22,12, 0.106690D+00 / 15,22, 1, -.273241D+00 / 15,22,11, -.177618D+00 / 16,22, 1, -.640395D+00 / 16,22, 9, 0.589452D+00 / 16,22,11, 0.100572D+00 / 17,22, 2, 0.640395D+00 / 17,22, 3, 0.706965D+00 / 17,22,12, -.100584D+00 / 18,22, 1, -.445434D-02 / 18,22,11, 0.813015D+00 / 19,22, 4, -.184917D-01 / 19,22, 6, 0.453329D+00 / 19,22,10, -.141161D+00 / 19,22,13, 0.480176D+00 / 19,22,15, -.688955D+00 / 19,22,16, -.214432D-01 / 19,22,18, -.404804D-01 / 20,22, 5, 0.184961D-01 / 20,22, 7, -.453354D+00 / 20,22, 8, -.595228D+00 / 20,22,14, -.480178D+00 / 20,22,17, 0.214437D-01 / 21,22, 5, 0.106332D+00 / 21,22, 7, -.564104D+00 / 21,22,14, 0.732124D+00 / 21,22,17, -.305414D-01 / 2,22, 1, -.843291D+00 / 5,22, 4, -.974108D+00 / 6,22, 5, 0.148434D+00 / 7,22, 4, -.148411D+00 / 7,22, 6, -.994908D-01 / 9,22, 3, 0.856105D+00 / 10,22, 8, -.265946D-01 / 11,22, 2, -.134061D+00 / 12,22, 1, 0.134061D+00 / 12,22,11, 0.651224D+00 / 13,22, 5, -.154676D+00 / 13,22, 7, 0.816533D+00 / 14,22, 4, 0.154644D+00 / 14,22, 6, -.816493D+00 / 14,22,13, 0.723464D-01 / 15,22, 8, 0.837323D+00 / 16,22, 5, 0.619021D-01 / 16,22, 7, -.548236D+00 / 16,22,14, 0.263368D-01 / 17,22, 4, -.618889D-01 / 17,22, 6, 0.548205D+00 / 17,22,13, -.263367D-01 / 17,22,16, 0.146544D-02 / 18,22, 8, 0.546062D+00 / 19,22, 2, 0.393974D+00 / 19,22,12, 0.281908D+00 / 20,22, 1, -.393974D+00 / 20,22,11, -.281908D+00 / 20,22,19, -.755249D-02 / 21,22, 9, 0.516802D+00 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 4.29485 -0.00000 4.29486 0.00000 -0.00000 1.14196 Q( 2) -2.61356 0.00000 -2.61356 -0.00000 -0.00000 -0.34438 Q( 3) 5.89840 0.00000 5.89841 -0.00002 0.00000 12.60495 Q( 4) 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 Q( 5) 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Q( 6) -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Q( 7) 0.00000 0.00006 0.00000 -0.00000 0.00000 0.00000 Q( 8a) -0.51792 -0.00000 0.51780 -0.00000 -0.00000 -0.00002 Q( 8b) -0.00000 0.51786 0.00000 0.00000 0.00000 0.00000 Q( 9a) 1.10965 0.00000 -1.10965 -0.00000 -0.00000 -0.00000 Q( 9b) 0.00000 -1.10965 -0.00000 0.00000 0.00000 0.00000 Q( 10a) 0.29878 0.00000 -0.29877 -0.00000 0.00000 0.00001 Q( 10b) 0.00000 -0.29879 -0.00000 -0.00000 0.00000 -0.00000 Q( 11a) -6.20255 0.00000 6.20255 -0.00000 0.00000 -0.00000 Q( 11b) 0.00000 6.20388 -0.00000 -0.00000 0.00000 -0.00000 Q( 12a) 0.00000 -0.00000 0.00000 -1.58829 0.00000 0.00000 Q( 12b) -0.00000 0.00000 0.00000 -0.00000 -1.58829 -0.00000 Q( 13a) 0.00003 0.00000 0.00003 3.60859 -0.00000 0.00007 Q( 13b) 0.00000 -0.00000 -0.00000 0.00000 3.60859 -0.00000 Q( 14a) -0.00000 -0.00000 -0.00000 0.67502 -0.00000 -0.00000 Q( 14b) -0.00000 -0.00000 0.00000 0.00000 0.67502 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(x) C(z) Q( 1) 0.00102 0.00102 0.00042 Q( 2) 0.00065 0.00065 0.00047 Q( 3) 0.00188 0.00188 0.00115 Q( 4) 0.00122 0.00122 0.00025 Q( 5) 0.00145 0.00145 0.00015 Q( 6) 0.00080 0.00080 0.00053 Q( 7) 0.00161 0.00161 0.00044 Q( 8) 0.00100 0.00100 0.00027 Q( 9) -0.00004 -0.00004 -0.00113 Q( 10) 0.00008 0.00008 0.00132 Q( 11) 0.00157 0.00157 0.00177 Q( 12) 0.00074 0.00074 0.00038 Q( 13) -0.00109 -0.00109 0.00028 Q( 14) 0.00045 0.00045 0.00032 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(x) C(z) Q( 1) 30.44142 30.44126 12.47765 Q( 2) 19.63520 19.63521 14.10325 Q( 3) 56.49165 56.49160 34.35018 Q( 4) 36.64519 36.64523 7.47350 Q( 5) 43.55317 43.55322 4.53267 Q( 6) 23.99582 23.99565 15.76154 Q( 7) 48.18115 48.18121 13.18441 Q( 8) 29.94673 29.94657 7.96712 Q( 9) -1.27406 -1.27403 -33.84259 Q( 10) 2.42285 2.42291 39.70128 Q( 11) 47.08850 47.08846 53.03848 Q( 12) 22.11004 22.10986 11.32507 Q( 13) -32.80251 -32.80249 8.26130 Q( 14) 13.35355 13.35363 9.52429 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.3903697838D-05 -0.1170299170D+00 TauP bbaa -0.3905806438D-05 -0.1170931313D+00 TauP bbbb -0.3903699269D-05 -0.1170299599D+00 TauP ccaa -0.1367863548D-05 -0.4100751751D-01 TauP ccbb -0.1367864226D-05 -0.4100753784D-01 TauP cccc -0.8133533043D-06 -0.2438371863D-01 Symmetric Top Reduction ----------------------- Asymmetry parameter | Reference formula Kappa : 0.1000000000D+01 | [2B-A-C]/[A-C] Delta : 0.1000000000D+01 | [B-C]/[A-C] BP : 0.5008471308D-13 | [B'-C']/[2A'-B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9760563812D-06 0.2926143417D-01 D JK : -0.1268180819D-05 -0.3801910450D-01 D K : 0.4954627640D-06 0.1485359999D-01 d 1 : -0.8945765281D-13 -0.2681872962D-08 d 2 : 0.6587139859D-10 0.1974774849D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.673332184 0.673332184 20185.99105 b 0.673332184 0.673332184 20185.99105 c 0.420632370 0.420632370 12610.24122 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.9759248173D-06 0.2925748998D-01 DJK -0.1267917522D-05 -0.3801121104D-01 DK 0.4953310306D-06 0.1484965072D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9760563812D-06 0.2926143417D-01 DJK -0.1268180819D-05 -0.3801910450D-01 DK 0.4954627640D-06 0.1485359999D-01 dJ 0.8945765281D-13 0.2681872962D-08 R5 0.2358912590D-14 0.7071842035D-10 R6 0.6587139859D-10 0.1974774849D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.6733322 A00= 0.6676651 A0= 0.6676651 Be= 0.6733322 B00= 0.6676651 B0= 0.6676651 Ce= 0.4206324 C00= 0.4173325 C0= 0.4173325 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 20185.991 A00= 20016.097 A0= 20016.097 Be= 20185.991 B00= 20016.097 B0= 20016.097 Ce= 12610.241 C00= 12511.312 C0= 12511.312 Test of Wilson Centrifugal Distortion Planarity Relations 2*DJ + 3*DJK + 4*DK = 0 Value = 0.1294211915D-06 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa -0.8497983693D-12 -0.2547631419D-01 Phi aab 0.1029931437D-10 0.3087656771D+00 Phi aac -0.9005739756D-12 -0.2699852858D-01 Phi abb -0.8989800377D-11 -0.2695074352D+00 Phi abc -0.1805027260D-11 -0.5411335592D-01 Phi acc 0.2198842943D-12 0.6591965306D-02 Phi bbb 0.1721136625D-11 0.5159837793D-01 Phi bbc -0.9005507897D-12 -0.2699783348D-01 Phi bcc 0.2198852179D-12 0.6591992994D-02 Phi ccc 0.6579721562D-13 0.1972550900D-02 Symmetric Top Reduction ----------------------- Asymmetry parameter | Reference formula Kappa : 0.1000000000D+01 | [2B-A-C]/[A-C] Delta : 0.1000000000D+01 | [B-C]/[A-C] BP : 0.5008471308D-13 | [B'-C']/[2A'-B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants rho : 0.5907273012D-28 mu : 0.0000000000D+00 nu : -0.1229794034D-23 lambda : 0.1681552978D-26 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.4359824540D-12 0.1307042515D-01 H K : -0.2612055140D-11 -0.7830744308D-01 H JK : -0.3110047751D-11 -0.9323688598D-01 H KJ : 0.5351917652D-11 0.1604464548D+00 h 1 : -0.2219466635D-15 -0.6653793580D-05 h 2 : -0.1566631744D-15 -0.4696643812D-05 h 3 : 0.6429556952D-12 0.1927532682D-01 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019234 0.019234 0.100550 2 0.039608 0.039660 0.426391 3 0.049933 0.050231 0.677666 4 0.052303 0.052709 0.743511 5 0.055222 0.055798 0.828809 6 0.018704 0.018704 0.095087 7 0.069761 0.071963 1.322693 8 0.019273 0.019273 0.100960 9 0.040788 0.040853 0.452161 10 0.057216 0.057934 0.889763 11 0.069032 0.071116 1.295186 12 0.018832 0.018832 0.096393 13 0.049605 0.049890 0.668792 14 0.080870 0.085450 1.777505 15 0.019273 0.019273 0.100960 16 0.040788 0.040853 0.452161 17 0.057216 0.057934 0.889763 18 0.069032 0.071116 1.295186 19 0.018832 0.018832 0.096393 20 0.049605 0.049890 0.668792 21 0.080870 0.085450 1.777505 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.024148 0.022902 2 -0.008692 -0.008556 3 0.074409 0.075668 4 0.000000 0.000000 5 0.000000 0.000000 6 0.000000 0.000000 7 0.000000 0.000000 8 0.000000 -0.000000 9 0.000037 0.000039 10 0.000016 0.000016 11 -0.000004 -0.000004 12 0.000000 0.000000 13 0.000000 0.000000 14 0.000000 0.000000 15 0.000000 0.000000 16 0.000000 0.000000 17 0.000000 0.000000 18 0.000000 0.000000 19 0.000000 0.000000 20 0.000000 0.000000 21 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.026712 0.027002 Y(1) (Angs) 0.030006 0.030275 Z(1) (Angs) 0.018524 0.018610 X(2) (Angs) 0.029217 0.029491 Y(2) (Angs) 0.027572 0.027857 Z(2) (Angs) 0.018524 0.018610 X(3) (Angs) 0.029217 0.029491 Y(3) (Angs) 0.027572 0.027857 Z(3) (Angs) 0.018524 0.018610 X(4) (Angs) 0.112078 0.113260 Y(4) (Angs) 0.119267 0.120672 Z(4) (Angs) 0.082212 0.082622 X(5) (Angs) 0.112078 0.113260 Y(5) (Angs) 0.119267 0.120672 Z(5) (Angs) 0.082212 0.082622 X(6) (Angs) 0.112078 0.113260 Y(6) (Angs) 0.119267 0.120672 Z(6) (Angs) 0.082212 0.082622 X(7) (Angs) 0.112078 0.113260 Y(7) (Angs) 0.119267 0.120672 Z(7) (Angs) 0.082212 0.082622 X(8) (Angs) 0.122705 0.124214 Y(8) (Angs) 0.108305 0.109367 Z(8) (Angs) 0.082212 0.082622 X(9) (Angs) 0.122705 0.124214 Y(9) (Angs) 0.108305 0.109367 Z(9) (Angs) 0.082212 0.082622 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.000000 0.000000 0.000000 Y(1) (Angs) 0.869750 0.875114 0.875227 Z(1) (Angs) -0.000000 -0.000000 -0.000000 X(2) (Angs) -0.753226 -0.757873 -0.757970 Y(2) (Angs) -0.434875 -0.437558 -0.437614 Z(2) (Angs) 0.000000 -0.000000 -0.000000 X(3) (Angs) 0.753226 0.757873 0.757970 Y(3) (Angs) -0.434875 -0.437558 -0.437614 Z(3) (Angs) 0.000000 0.000000 0.000000 X(4) (Angs) 1.262160 1.270828 1.270856 Y(4) (Angs) -0.728708 -0.733717 -0.733733 Z(4) (Angs) 0.909110 0.913016 0.912752 X(5) (Angs) 1.262160 1.270828 1.270856 Y(5) (Angs) -0.728708 -0.733717 -0.733733 Z(5) (Angs) -0.909110 -0.913016 -0.912752 X(6) (Angs) -1.262160 -1.270828 -1.270856 Y(6) (Angs) -0.728708 -0.733717 -0.733733 Z(6) (Angs) 0.909110 0.913016 0.912752 X(7) (Angs) -1.262160 -1.270828 -1.270856 Y(7) (Angs) -0.728708 -0.733717 -0.733733 Z(7) (Angs) -0.909110 -0.913016 -0.912752 X(8) (Angs) 0.000000 -0.000000 -0.000000 Y(8) (Angs) 1.457417 1.467442 1.467474 Z(8) (Angs) -0.909110 -0.913006 -0.912742 X(9) (Angs) 0.000000 0.000000 0.000000 Y(9) (Angs) 1.457417 1.467442 1.467474 Z(9) (Angs) 0.909110 0.913006 0.912742 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.506452 0.000000 3 C 1.506452 1.506452 0.000000 4 H 2.230381 2.230381 1.082512 0.000000 5 H 2.230381 2.230381 1.082512 1.818220 0.000000 6 H 2.230381 1.082512 2.230381 2.524320 3.110967 7 H 2.230381 1.082512 2.230381 3.110967 2.524320 8 H 1.082512 2.230381 2.230381 3.110967 2.524320 9 H 1.082512 2.230381 2.230381 2.524320 3.110967 6 7 8 9 6 H 0.000000 7 H 1.818220 0.000000 8 H 3.110967 2.524320 0.000000 9 H 2.524320 3.110967 1.818220 0.000000 Interatomic angles: C1-C3-C2= 60. C2-C1-H4= 70.2625 C1-C3-H4=118.0435 C2-C3-H4=118.0435 C2-C1-H5= 70.2625 C1-C3-H5=118.0435 C2-C3-H5=118.0435 C1-H4-H5= 65.9457 C2-H4-H5= 65.9457 H4-C3-H5=114.2411 C1-C2-H6=118.0435 C1-C3-H6= 70.2625 C3-C2-H6=118.0435 H4-C1-H6= 68.9288 H4-C2-H6= 92.6797 H4-C3-H6= 92.6797 H5-C1-H6= 88.4387 H5-C2-H6=137.0018 H5-C3-H6=137.0018 H5-H4-H6= 90. C1-C2-H7=118.0435 C1-C3-H7= 70.2625 C3-C2-H7=118.0435 H4-C1-H7= 88.4387 H4-C2-H7=137.0018 H4-C3-H7=137.0018 H5-C1-H7= 68.9288 H5-C2-H7= 92.6797 H5-C3-H7= 92.6797 H4-H5-H7= 90. C1-H6-H7= 65.9457 H6-C2-H7=114.2411 C3-H6-H7= 65.9457 H4-H6-H7= 90. H5-H7-H6= 90. C2-C1-H8=118.0435 C3-C1-H8=118.0435 C2-C3-H8= 70.2625 H4-C1-H8=137.0018 H4-C2-H8= 88.4387 H4-C3-H8=137.0018 H5-C1-H8= 92.6797 H5-C2-H8= 68.9288 H5-C3-H8= 92.6797 H4-H5-H8= 90. H6-C1-H8=137.0018 H6-C2-H8=137.0018 H6-C3-H8= 88.4387 H7-C1-H8= 92.6797 H7-C2-H8= 92.6797 H7-C3-H8= 68.9288 H7-H5-H8= 60. H6-H7-H8= 90. C2-C1-H9=118.0435 C3-C1-H9=118.0435 C2-C3-H9= 70.2625 H4-C1-H9= 92.6797 H4-C2-H9= 68.9288 H4-C3-H9= 92.6797 H5-C1-H9=137.0018 H5-C2-H9= 88.4387 H5-C3-H9=137.0018 H5-H4-H9= 90. H6-C1-H9= 92.6797 H6-C2-H9= 92.6797 H6-C3-H9= 68.9288 H6-H4-H9= 60. H7-C1-H9=137.0018 H7-C2-H9=137.0018 H7-C3-H9= 88.4387 H7-H6-H9= 90. H8-C1-H9=114.2411 C2-H8-H9= 65.9457 C3-H8-H9= 65.9457 H4-H9-H8= 90. H5-H8-H9= 90. H6-H9-H8= 90. H7-H8-H9= 90. Dihedral angles: H4-C3-C2-C1= 107.91 H5-C3-C2-C1=-107.91 H5-H4-C2-C1= -80.78 H5-C3-H4-C1= 145.49 H5-C3-H4-C2=-145.49 H6-C2-C3-C1=-107.91 H6-C2-C1-H4= 82.25 H6-C3-H4-C1= -69.01 H6-C2-C3-H4= 0. H6-C2-C1-H5= 133.57 H6-C3-H5-C1= 90.58 H6-C2-C3-H5= 144.18 H6-C1-H5-H4= -62.7 H6-C2-H5-H4= -29.56 H6-C3-H5-H4=-123.92 H7-C2-C3-C1= 107.91 H7-C2-C1-H4=-133.57 H7-C3-H4-C1= -90.58 H7-C2-C3-H4=-144.18 H7-C2-C1-H5= -82.25 H7-C3-H5-C1= 69.01 H7-C2-C3-H5= 0. H7-C1-H5-H4=-107.84 H7-C2-H5-H4=-160.32 H7-C3-H5-H4=-145.49 H7-C2-H6-C1=-145.49 H7-H6-C3-C1= 80.78 H7-C2-H6-C3= 145.49 H7-H6-C1-H4=-107.84 H7-C2-H6-H4= 145.49 H7-H6-C3-H4=-160.32 H7-H6-C1-H5= -62.7 H7-H6-C3-H5= -29.56 H7-H6-H4-H5= 0. H8-C1-C3-C2=-107.91 H8-C1-C2-H4= 133.57 H8-C1-C3-H4= 144.18 H8-C3-H4-C2= 90.58 H8-C1-C2-H5= 82.25 H8-C1-C3-H5= 0. H8-C3-H5-C2= -69.01 H8-C1-H5-H4= 160.32 H8-C2-H5-H4= 107.84 H8-C3-H5-H4= 145.49 H8-C1-C2-H6=-144.18 H8-C1-C3-H6=-133.57 H8-C3-C2-H6=-133.57 H8-C1-H6-H4= 137.4 H8-C2-H6-H4= -90.58 H8-C3-H6-H4=-136.98 H8-H5-H4-H6= 60. H8-C1-C2-H7= 0. H8-C1-C3-H7= -82.25 H8-C3-C2-H7= 82.25 H8-C1-H7-H5= 91.84 H8-C2-H7-H5= 69.01 H8-C3-H7-H5= 91.84 H8-C1-H7-H6=-160.32 H8-C2-H7-H6=-145.49 H8-C3-H6-H7= 62.7 H8-H7-H6-H4= -60. H8-H5-H7-H6= -90. H9-C1-C3-C2= 107.91 H9-C1-C2-H4= -82.25 H9-C1-C3-H4= 0. H9-C3-H4-C2= 69.01 H9-C1-C2-H5=-133.57 H9-C1-C3-H5=-144.18 H9-C3-H5-C2= -90.58 H9-C1-H5-H4= 29.56 H9-C2-H5-H4= 62.7 H9-C3-H5-H4= 123.92 H9-C1-C2-H6= 0. H9-C1-C3-H6= 82.25 H9-C3-C2-H6= -82.25 H9-C1-H6-H4= -91.84 H9-C2-H6-H4= -69.01 H9-C3-H6-H4= -91.84 H9-C1-C2-H7= 144.18 H9-C1-C3-H7= 133.57 H9-C3-C2-H7= 133.57 H9-C1-H7-H5=-137.4 H9-C2-H7-H5= 90.58 H9-C3-H7-H5= 136.98 H9-H4-H5-H7= -60. H9-C1-H7-H6= -29.56 H9-C2-H7-H6=-123.92 H9-C3-H6-H7= 107.84 H9-H4-H6-H7= 90. H9-H6-H7-H5= 60. H9-C1-H8-C2=-145.49 H9-C1-H8-C3= 145.49 H9-H8-C3-C2= 80.78 H9-H8-C2-H4= -62.7 H9-H8-C3-H4= -29.56 H9-C1-H8-H5= 145.49 H9-H8-C2-H5=-107.84 H9-H8-C3-H5=-160.32 H9-H8-H5-H4= 0. H9-H8-C2-H6= 29.56 H9-H8-C3-H6= 62.7 H8-H9-H4-H6= -90. H6-H9-H8-H5= -60. H9-C1-H8-H7=-145.49 H9-H8-C2-H7= 160.32 H9-H8-C3-H7= 107.84 H7-H8-H9-H4= 60. H9-H8-H5-H7= 90. H9-H8-H7-H6= 0. Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.515743 0.000000 3 C 1.515743 1.515745 0.000000 4 H 2.244313 2.244312 1.088316 0.000000 5 H 2.244313 2.244312 1.088316 1.826031 0.000000 6 H 2.244313 1.088316 2.244312 2.541656 3.129602 7 H 2.244313 1.088316 2.244312 3.129602 2.541656 8 H 1.088316 2.244320 2.244320 3.129610 2.541674 9 H 1.088316 2.244320 2.244320 2.541674 3.129610 6 7 8 9 6 H 0.000000 7 H 1.826031 0.000000 8 H 3.129610 2.541674 0.000000 9 H 2.541674 3.129610 1.826012 0.000000 Interatomic angles: C2-C1-C3= 60.0001 C1-C2-H4= 70.2641 C1-C3-H4=118.1209 C2-C3-H4=118.1206 C1-C2-H5= 70.2641 C1-C3-H5=118.1209 C2-C3-H5=118.1206 C1-H5-H4= 65.9952 C2-H5-H4= 65.9952 H4-C3-H5=114.0536 C1-C2-H6=118.1209 C1-C3-H6= 70.2641 C3-C2-H6=118.1206 H4-C1-H6= 68.9774 H4-C2-H6= 92.8002 H4-C3-H6= 92.8002 H5-C1-H6= 88.4103 H5-C2-H6=137.006 H5-C3-H6=137.006 H5-H4-H6= 90. C1-C2-H7=118.1209 C1-C3-H7= 70.2641 C3-C2-H7=118.1206 H4-C1-H7= 88.4103 H4-C2-H7=137.006 H4-C3-H7=137.006 H5-C1-H7= 68.9774 H5-C2-H7= 92.8002 H5-C3-H7= 92.8002 H4-H5-H7= 90. C1-H6-H7= 65.9952 H6-C2-H7=114.0536 C3-H6-H7= 65.9952 H4-H6-H7= 90. H5-H7-H6= 90. C2-C1-H8=118.1215 C3-C1-H8=118.1215 C3-C2-H8= 70.2641 H4-C1-H8=137.0068 H4-C2-H8= 88.4104 H4-C3-H8=137.006 H5-C1-H8= 92.8012 H5-C2-H8= 68.9778 H5-C3-H8= 92.8008 H4-H5-H8= 89.9998 H6-C1-H8=137.0068 H6-C2-H8=137.006 H6-C3-H8= 88.4104 H7-C1-H8= 92.8012 H7-C2-H8= 92.8008 H7-C3-H8= 68.9778 H7-H5-H8= 60.0002 H6-H7-H8= 89.9998 C2-C1-H9=118.1215 C3-C1-H9=118.1215 C2-C3-H9= 70.2641 H4-C1-H9= 92.8012 H4-C2-H9= 68.9778 H4-C3-H9= 92.8008 H5-C1-H9=137.0068 H5-C2-H9= 88.4104 H5-C3-H9=137.006 H5-H4-H9= 89.9998 H6-C1-H9= 92.8012 H6-C2-H9= 92.8008 H6-C3-H9= 68.9778 H4-H6-H9= 60.0002 H7-C1-H9=137.0068 H7-C2-H9=137.006 H7-C3-H9= 88.4104 H7-H6-H9= 89.9998 H8-C1-H9=114.0517 C2-H8-H9= 65.9956 C3-H9-H8= 65.9956 H4-H9-H8= 90.0002 H5-H8-H9= 90.0002 H6-H9-H8= 90.0002 H7-H8-H9= 90.0002 Dihedral angles: H4-C3-C1-C2=-107.97 H5-C3-C1-C2= 107.97 H4-H5-C2-C1= 80.81 H5-C3-H4-C1= 145.46 H5-C3-H4-C2=-145.46 H6-C2-C1-C3= 107.97 H6-C2-H4-C1=-118.93 H6-C3-H4-C1= -69.07 H6-C2-C3-H4= 0. H6-C2-H5-C1=-110.46 H6-C3-H5-C1= 90.67 H6-C2-C3-H5= 144.06 H6-C1-H5-H4= -62.75 H6-C2-H5-H4= -29.65 H6-C3-H5-H4=-123.86 H7-C2-C1-C3=-107.97 H7-C2-H4-C1= 110.46 H7-C3-H4-C1= -90.67 H7-C2-C3-H4=-144.06 H7-C2-H5-C1= 118.93 H7-C3-H5-C1= 69.07 H7-C2-C3-H5= 0. H7-C1-H5-H4=-107.81 H7-C2-H5-H4=-160.26 H7-C3-H5-H4=-145.46 H7-C2-H6-C1=-145.46 H7-H6-C3-C1= 80.81 H7-C2-H6-C3= 145.46 H7-H6-C1-H4=-107.81 H7-C2-H6-H4= 145.46 H7-H6-C3-H4=-160.26 H7-H6-C1-H5= -62.75 H7-H6-C3-H5= -29.65 H6-H7-H5-H4= 0. H8-C1-C3-C2=-107.97 H8-C1-C2-H4= 133.58 H8-C1-C3-H4= 144.06 H8-C2-C3-H4= 133.58 H8-C1-C2-H5= 82.36 H8-C1-C3-H5= 0. H8-C2-C3-H5= -82.36 H8-C1-H5-H4= 160.26 H8-C2-H5-H4= 107.81 H8-C3-H5-H4= 145.46 H8-C1-C2-H6=-144.06 H8-C1-C3-H6=-133.58 H8-C2-H6-C3= -90.67 H8-C1-H6-H4= 137.47 H8-C2-H6-H4= -90.67 H8-C3-H6-H4=-136.99 H8-H5-H4-H6= 60. H8-C1-C2-H7= 0. H8-C1-C3-H7= -82.36 H8-C2-H7-C3= 69.07 H8-C1-H7-H5= 91.93 H8-C2-H7-H5= 69.07 H8-C3-H7-H5= 91.93 H8-C1-H6-H7= 29.65 H8-C2-H7-H6=-145.46 H8-C3-H6-H7= 62.75 H8-H7-H6-H4= -60. H8-H5-H7-H6= -90. H9-C1-C3-C2= 107.97 H9-C1-C2-H4= -82.36 H9-C1-C3-H4= 0. H9-C3-H4-C2= 69.07 H9-C1-C2-H5=-133.58 H9-C1-C3-H5=-144.06 H9-C3-H5-C2= -90.67 H9-C1-H5-H4= 29.65 H9-C2-H5-H4= 62.75 H9-C3-H5-H4= 123.86 H9-C1-C2-H6= 0. H9-C1-C3-H6= 82.36 H9-C3-C2-H6= -82.36 H9-C1-H6-H4= -91.93 H9-C2-H6-H4= -69.07 H9-C3-H6-H4= -91.93 H9-H6-H4-H5= -90. H9-C1-C2-H7= 144.06 H9-C1-C3-H7= 133.58 H9-C3-C2-H7= 133.58 H9-C1-H7-H5=-137.47 H9-C2-H7-H5= 90.67 H9-C3-H7-H5= 136.99 H9-H4-H5-H7= -60. H9-C1-H6-H7= 160.26 H9-C2-H7-H6=-123.86 H9-C3-H6-H7= 107.81 H9-H6-H7-H5= 60. H9-C1-H8-C2=-145.46 H9-C1-H8-C3= 145.46 H9-H8-C2-C3= -80.81 H9-H8-C2-H4= -62.75 H8-H9-C3-H4= 160.26 H9-C1-H8-H5= 145.46 H9-H8-C2-H5=-107.81 H8-H9-C3-H5= 29.65 H9-H8-H5-H4= 0. H9-H8-C2-H6= 29.65 H8-H9-C3-H6=-107.81 H8-H9-H6-H4= 90. H6-H9-H8-H5= -60. H9-C1-H8-H7=-145.46 H9-H8-C2-H7= 160.26 H8-H9-C3-H7= -62.75 H7-H8-H9-H4= 60. H9-H8-H5-H7= 90. H8-H9-H6-H7= 0. Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.515939 0.000000 3 C 1.515939 1.515940 0.000000 4 H 2.244314 2.244313 1.088051 0.000000 5 H 2.244314 2.244312 1.088051 1.825504 0.000000 6 H 2.244314 1.088051 2.244312 2.541712 3.129339 7 H 2.244314 1.088051 2.244313 3.129339 2.541712 8 H 1.088051 2.244321 2.244321 3.129348 2.541730 9 H 1.088051 2.244321 2.244321 2.541730 3.129348 6 7 8 9 6 H 0.000000 7 H 1.825504 0.000000 8 H 3.129348 2.541730 0.000000 9 H 2.541730 3.129348 1.825484 0.000000 Interatomic angles: C2-C1-C3= 60.0001 C1-C2-H4= 70.2615 C1-C3-H4=118.1242 C2-C3-H4=118.1239 C1-C2-H5= 70.2615 C1-C3-H5=118.1242 C2-C3-H5=118.1239 C1-H5-H4= 66.0026 C2-H5-H4= 66.0026 H4-C3-H5=114.0456 C1-C2-H6=118.1242 C1-C3-H6= 70.2615 C3-C2-H6=118.1239 H4-C1-H6= 68.9791 H4-C2-H6= 92.8109 H4-C3-H6= 92.8109 H5-C1-H6= 88.4009 H5-C2-H6=137.0025 H5-C3-H6=137.0025 H5-H4-H6= 90. C1-C2-H7=118.1242 C1-C3-H7= 70.2615 C3-C2-H7=118.1239 H4-C1-H7= 88.4009 H4-C2-H7=137.0025 H4-C3-H7=137.0025 H5-C1-H7= 68.9791 H5-C2-H7= 92.8109 H5-C3-H7= 92.8109 H4-H5-H7= 90. C1-H6-H7= 66.0026 H6-C2-H7=114.0456 C3-H6-H7= 66.0026 H4-H6-H7= 90. H5-H7-H6= 90. C2-C1-H8=118.1249 C3-C1-H8=118.1249 C3-C2-H8= 70.2615 H4-C1-H8=137.0033 H4-C2-H8= 88.401 H4-C3-H8=137.0025 H5-C1-H8= 92.8119 H5-C2-H8= 68.9795 H5-C3-H8= 92.8115 H4-H5-H8= 89.9998 H6-C1-H8=137.0033 H6-C2-H8=137.0025 H6-C3-H8= 88.401 H7-C1-H8= 92.8119 H7-C2-H8= 92.8115 H7-C3-H8= 68.9795 H7-H5-H8= 60.0002 H6-H7-H8= 89.9998 C2-C1-H9=118.1249 C3-C1-H9=118.1249 C2-C3-H9= 70.2615 H4-C1-H9= 92.8119 H4-C2-H9= 68.9795 H4-C3-H9= 92.8115 H5-C1-H9=137.0033 H5-C2-H9= 88.401 H5-C3-H9=137.0025 H5-H4-H9= 89.9998 H6-C1-H9= 92.8119 H6-C2-H9= 92.8115 H6-C3-H9= 68.9795 H4-H6-H9= 60.0002 H7-C1-H9=137.0033 H7-C2-H9=137.0025 H7-C3-H9= 88.401 H7-H6-H9= 89.9998 H8-C1-H9=114.0436 C2-H8-H9= 66.003 C3-H9-H8= 66.003 H4-H9-H8= 90.0002 H5-H8-H9= 90.0002 H6-H9-H8= 90.0002 H7-H8-H9= 90.0002 Dihedral angles: H4-C3-C1-C2=-107.97 H5-C3-C1-C2= 107.97 H4-H5-C2-C1= 80.81 H5-C3-H4-C1= 145.46 H5-C3-H4-C2=-145.46 H6-C2-C1-C3= 107.97 H6-C2-H4-C1=-118.93 H6-C3-H4-C1= -69.07 H6-C2-C3-H4= 0. H6-C2-H5-C1=-110.46 H6-C3-H5-C1= 90.67 H6-C2-C3-H5= 144.05 H6-C1-H5-H4= -62.76 H6-C2-H5-H4= -29.65 H6-C3-H5-H4=-123.87 H7-C2-C1-C3=-107.97 H7-C2-H4-C1= 110.46 H7-C3-H4-C1= -90.67 H7-C2-C3-H4=-144.05 H7-C2-H5-C1= 118.93 H7-C3-H5-C1= 69.07 H7-C2-C3-H5= 0. H7-C1-H5-H4=-107.81 H7-C2-H5-H4=-160.26 H7-C3-H5-H4=-145.46 H7-C2-H6-C1=-145.46 H7-H6-C3-C1= 80.81 H7-C2-H6-C3= 145.46 H7-H6-C1-H4=-107.81 H7-C2-H6-H4= 145.46 H7-H6-C3-H4=-160.26 H7-H6-C1-H5= -62.76 H7-H6-C3-H5= -29.65 H6-H7-H5-H4= 0. H8-C1-C3-C2=-107.97 H8-C1-C2-H4= 133.57 H8-C1-C3-H4= 144.05 H8-C2-C3-H4= 133.57 H8-C1-C2-H5= 82.37 H8-C1-C3-H5= 0. H8-C2-C3-H5= -82.37 H8-C1-H5-H4= 160.26 H8-C2-H5-H4= 107.81 H8-C3-H5-H4= 145.46 H8-C1-C2-H6=-144.05 H8-C1-C3-H6=-133.57 H8-C2-H6-C3= -90.67 H8-C1-H6-H4= 137.46 H8-C2-H6-H4= -90.67 H8-C3-H6-H4=-136.99 H8-H5-H4-H6= 60. H8-C1-C2-H7= 0. H8-C1-C3-H7= -82.37 H8-C2-H7-C3= 69.07 H8-C1-H7-H5= 91.93 H8-C2-H7-H5= 69.07 H8-C3-H7-H5= 91.93 H8-C1-H6-H7= 29.65 H8-C2-H7-H6=-145.46 H8-C3-H6-H7= 62.76 H8-H7-H6-H4= -60. H8-H5-H7-H6= -90. H9-C1-C3-C2= 107.97 H9-C1-C2-H4= -82.37 H9-C1-C3-H4= 0. H9-C3-H4-C2= 69.07 H9-C1-C2-H5=-133.57 H9-C1-C3-H5=-144.05 H9-C3-H5-C2= -90.67 H9-C1-H5-H4= 29.65 H9-C2-H5-H4= 62.76 H9-C3-H5-H4= 123.87 H9-C1-C2-H6= 0. H9-C1-C3-H6= 82.37 H9-C3-C2-H6= -82.37 H9-C1-H6-H4= -91.93 H9-C2-H6-H4= -69.07 H9-C3-H6-H4= -91.93 H9-H6-H4-H5= -90. H9-C1-C2-H7= 144.05 H9-C1-C3-H7= 133.57 H9-C3-C2-H7= 133.57 H9-C1-H7-H5=-137.46 H9-C2-H7-H5= 90.67 H9-C3-H7-H5= 136.99 H9-H4-H5-H7= -60. H9-C1-H6-H7= 160.26 H9-C2-H7-H6=-123.87 H9-C3-H6-H7= 107.81 H9-H6-H7-H5= 60. H9-C1-H8-C2=-145.46 H9-C1-H8-C3= 145.46 H9-H8-C2-C3= -80.81 H9-H8-C2-H4= -62.76 H8-H9-C3-H4= 160.26 H9-C1-H8-H5= 145.46 H9-H8-C2-H5=-107.81 H8-H9-C3-H5= 29.65 H9-H8-H5-H4= 0. H9-H8-C2-H6= 29.65 H8-H9-C3-H6=-107.81 H8-H9-H6-H4= 90. H6-H9-H8-H5= -60. H9-C1-H8-H7=-145.46 H9-H8-C2-H7= 160.26 H8-H9-C3-H7= -62.76 H7-H8-H9-H4= 60. H9-H8-H5-H7= 90. H8-H9-H6-H7= 0. ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0000 Y= 0.0000 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 0.0000 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- NOTE: Formally, the terms under investigation are combinations of cubic force constants. In practice, based on symmetry relation, these combinations depend on a single constant, which is used to evaluate the resonant terms. Reference: J. Pliva, J. Mol. Spectrosc. 139, 278 (1990) I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 1 2 2 90.084 130.361 1.543 8a 2 9a 127.669 -127.377 1.977 2 Active Fermi resonances over 2 Darling-Dennison resonances --------------------------- No 2-2 Darling-Dennison resonance found No 1-1 Darling-Dennison resonance found ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.403787D+00 0.622687D+00 0.598021D-03 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.354323D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.642328D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.721097D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.210642D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.516842D-03 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.640641D-03 0.000000D+00 12 0.220722D-02 0.824149D+00 0.406351D-01 0.000000D+00 0.780874D+00 13 0.132041D+01 0.435651D-01 0.179209D+00 0.000000D+00 0.125940D+00 14 0.593482D-04 0.127263D+00 0.553419D-02 0.000000D+00 0.762234D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.125669D-02 0.131107D+01 0.000000D+00 9 0.952502D+00 0.261210D-03 0.377655D-03 0.000000D+00 10 0.725391D+00 0.181295D+00 0.208929D+00 0.296635D+00 0.000000D+00 11 0.301470D-01 0.206715D-02 0.311020D-02 0.114843D-01 0.942857D-02 12 0.000000D+00 0.000000D+00 0.619377D-03 0.407924D+00 0.465951D+00 13 0.000000D+00 0.000000D+00 0.201750D-01 0.156229D-01 0.610473D-01 14 0.000000D+00 0.000000D+00 0.122447D+01 0.896159D-01 0.339337D-01 11 12 13 14 11 0.000000D+00 12 0.906781D-03 0.000000D+00 13 0.153278D+00 0.503715D-01 0.000000D+00 14 0.166012D-02 0.147783D+00 0.848074D-02 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.199991D+02 2 0.725940D+01 -0.127984D+01 3 0.261198D+00 -0.516023D+01 -0.462861D+01 4 0.203385D+02 -0.272692D+01 -0.212222D+01 -0.435971D+01 5 0.259475D+02 -0.479720D+01 -0.260188D+01 -0.210567D+02 -0.655623D+01 6 -0.832508D+02 0.158815D+02 0.988304D+00 0.213925D+02 0.261284D+02 7 0.338081D+02 -0.245148D+02 -0.376946D+01 -0.759795D+01 -0.844848D+01 8 -0.800246D+02 0.742238D+01 0.355846D+00 0.201461D+02 0.267528D+02 9 0.177317D+02 -0.377582D+01 -0.130660D+01 -0.261878D+01 -0.427921D+01 10 0.311953D+02 -0.773762D+01 -0.370461D+01 -0.239515D+02 -0.307363D+02 11 0.420176D+00 -0.724084D+01 -0.186000D+02 -0.206307D+01 -0.281505D+01 12 -0.849414D+02 0.160344D+02 0.122366D+01 0.223631D+02 0.259961D+02 13 0.135996D+02 -0.921089D+01 -0.224748D+01 -0.792207D+01 -0.832505D+01 14 0.368059D+02 0.120096D+02 -0.207153D+01 -0.214726D+02 -0.245238D+02 6 7 8 9 10 6 -0.226020D+02 7 0.337652D+02 -0.104242D+02 8 -0.839959D+02 0.320118D+02 -0.300291D+02 9 0.143680D+02 -0.231301D+02 0.127757D+02 -0.529795D+01 10 0.299867D+02 -0.998691D+01 0.304748D+02 -0.521228D+01 -0.139914D+02 11 0.104891D+01 -0.223947D+01 0.555595D+00 -0.127876D+01 -0.362172D+01 12 -0.911376D+02 0.339258D+02 -0.844098D+02 0.153310D+02 0.306594D+02 13 0.155906D+02 -0.148529D+02 0.150253D+02 -0.816391D+01 -0.918760D+01 14 0.375289D+02 -0.274939D+02 0.358201D+02 -0.156783D+02 -0.278753D+02 11 12 13 14 11 -0.444345D+01 12 0.128977D+01 -0.345203D+02 13 -0.217843D+01 0.165655D+02 -0.272649D+01 14 -0.212793D+01 0.378331D+02 -0.141714D+02 -0.192958D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.105794D+02 2 -0.152113D+02 0.401916D+01 3 -0.187958D+01 0.107690D+02 0.255250D+01 4 -0.180803D+02 0.241542D+02 0.191772D+02 0.130001D+02 5 -0.237060D+02 0.221505D+02 0.143463D+02 0.537611D+02 0.136105D+02 6 0.446064D+02 -0.203421D+02 -0.334285D+01 -0.203557D+02 -0.269691D+02 7 -0.329847D+02 0.373820D+02 0.137425D+02 0.447686D+02 0.419324D+02 8 0.427270D+02 -0.146325D+02 -0.123308D+01 -0.175838D+02 -0.225859D+02 9 -0.150660D+02 0.181558D+02 0.107763D+02 0.274791D+02 0.265605D+02 10 -0.256105D+02 0.242251D+02 0.184486D+02 0.554169D+02 0.599574D+02 11 -0.588474D+00 0.159067D+02 0.126800D+02 0.292764D+02 0.238429D+02 12 0.453634D+02 -0.197470D+02 -0.267090D+01 -0.194770D+02 -0.268101D+02 13 -0.169119D+02 0.172284D+02 0.691736D+01 0.316553D+02 0.289523D+02 14 -0.312769D+02 0.452335D+02 0.291386D+02 0.791242D+02 0.785366D+02 6 7 8 9 10 6 0.115392D+02 7 -0.347943D+02 0.193694D+02 8 0.450249D+02 -0.317931D+02 0.162116D+02 9 -0.202681D+02 0.411761D+02 -0.118073D+02 0.788681D+01 10 -0.295590D+02 0.473516D+02 -0.209726D+02 0.347041D+02 0.248566D+02 11 -0.240417D+01 0.215168D+02 0.461833D+01 0.258507D+02 0.261881D+02 12 0.469787D+02 -0.345148D+02 0.469818D+02 -0.177179D+02 -0.291833D+02 13 -0.184432D+02 0.324337D+02 -0.128551D+02 0.263726D+02 0.296667D+02 14 -0.339344D+02 0.880989D+02 -0.251093D+02 0.592029D+02 0.838738D+02 11 12 13 14 11 0.613386D+01 12 -0.779358D+00 0.179669D+02 13 0.143007D+02 -0.206155D+02 0.683900D+01 14 0.480962D+02 -0.379613D+02 0.482441D+02 0.497039D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.941974D+01 2 -0.795187D+01 0.273932D+01 3 -0.161838D+01 0.560880D+01 -0.207611D+01 4 0.225816D+01 0.214273D+02 0.170550D+02 0.864041D+01 5 0.264526D+01 0.179760D+02 0.117450D+02 0.327044D+02 0.705431D+01 6 -0.386444D+02 -0.446063D+01 -0.235455D+01 0.139111D+01 -0.840706D+00 7 0.823408D+00 0.128672D+02 0.997302D+01 0.378130D+02 0.334840D+02 8 -0.372975D+02 -0.721013D+01 -0.877234D+00 0.328338D+01 0.416689D+01 9 0.266570D+01 0.143800D+02 0.946973D+01 0.250710D+02 0.222813D+02 10 0.558488D+01 0.164875D+02 0.147440D+02 0.314659D+02 0.292212D+02 11 -0.168298D+00 0.866589D+01 -0.592000D+01 0.272139D+02 0.210279D+02 12 -0.395758D+02 -0.288840D+01 -0.140660D+01 0.288607D+01 -0.330857D-01 13 -0.199189D+01 0.806103D+01 0.484909D+01 0.237333D+02 0.207532D+02 14 0.552905D+01 0.573704D+02 0.270726D+02 0.576516D+02 0.540891D+02 6 7 8 9 10 6 -0.110628D+02 7 -0.102902D+01 0.894517D+01 8 -0.389697D+02 0.152976D+01 -0.138175D+02 9 -0.494761D+01 0.180462D+02 0.968773D+00 0.258886D+01 10 0.115303D+01 0.375460D+02 0.971113D+01 0.297885D+02 0.108652D+02 11 -0.132511D+01 0.192794D+02 0.517703D+01 0.245834D+02 0.225758D+02 12 -0.441589D+02 -0.589029D+00 -0.374275D+02 -0.197895D+01 0.194199D+01 13 -0.285258D+01 0.175808D+02 0.219046D+01 0.182243D+02 0.205402D+02 14 0.359447D+01 0.606050D+02 0.119353D+02 0.436141D+02 0.560324D+02 11 12 13 14 11 0.169041D+01 12 0.511317D+00 -0.165535D+02 13 0.122756D+02 -0.399967D+01 0.411251D+01 14 0.459699D+02 0.195968D-01 0.340813D+02 0.304082D+02 ================================================== Anharmonic Xl Matrix ================================================== Scheme used to remove resonant terms is the same as for the X matrix. Total Anharmonic Xl Matrix (in cm^-1) ------------------------------------ 8 9 10 11 12 8 -0.234484D+02 9 -0.114579D+02 -0.118913D+01 10 -0.886528D+01 0.861453D+00 -0.448717D+01 11 -0.509631D-02 -0.783782D-01 0.101728D+01 -0.750396D+01 12 -0.863760D-01 -0.285962D+00 0.149434D-01 0.113571D-01 0.550535D+01 13 -0.514031D-01 0.229898D+00 -0.396441D+00 -0.997126D+00 0.241625D+00 14 -0.403731D+00 0.489403D+01 0.757784D-01 0.229221D+01 0.556952D-01 13 14 13 -0.734054D+00 14 -0.185253D+01 -0.377623D+01 ================================================== Vibrational R+ l-type doubling constants ================================================== Scheme used to remove resonant terms is the same as for the X matrix. Total matrix of R+ l-type doubling constants (in cm^-1) -------------------------------------------------------- ## REAL PART ## 8 9 10 11 12 8 0.000000D+00 9 -0.134178D+01 0.000000D+00 10 0.172853D+01 0.378151D+01 0.000000D+00 11 0.190894D+01 0.404543D+01 -0.210740D+01 0.000000D+00 12 0.992149D+01 0.271616D+01 -0.700905D+00 0.674833D+00 0.000000D+00 13 0.147486D+01 0.356639D+01 -0.352771D+00 0.518452D+00 -0.114936D+01 14 0.263454D+01 0.506573D+01 -0.622054D+00 0.237764D+01 -0.267087D+01 13 14 13 0.000000D+00 14 -0.962347D+00 0.000000D+00 ## IMAGINARY PART ## 8 9 10 11 12 8 0.000000D+00 9 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 14 13 0.000000D+00 14 0.000000D+00 0.000000D+00 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Re=Real part, Im=Imaginary part Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-2 | 8(1,-1) | | 2(1,+0) 9(1,-1) Re | 0.30134D+04 | -0.45034D+02 | 0.32985D+04 -- -- -- -- -- -- 1-2 | 8(1,+1) | | 2(1,+0) 9(1,+1) Re | 0.30134D+04 | -0.45034D+02 | 0.32985D+04 -- -- -- -- -- -- 1-2 | 1(1,+0) | | 2(2,+0) Re | 0.30245D+04 | 0.32590D+02 | 0.32914D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |14(1,-1);5(1, 0)> has overlap of 53.3% with state 58 State |14(1,+1);5(1, 0)> has overlap of 53.3% with state 57 State |14(1,-1);4(1, 0)> has overlap of 64.8% with state 72 State |14(1,+1);4(1, 0)> has overlap of 64.8% with state 71 State |14(1,-1);2(1, 0)> has overlap of 77.5% with state 107 State |14(1,+1);2(1, 0)> has overlap of 77.5% with state 108 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |14(1,+1);11(1,-1)> has overlap of 50.0% with state 22 State |14(1,-1);11(1,+1)> has overlap of 50.0% with state 25 State |14(1,+1);10(1,-1)> has overlap of 50.0% with state 56 State |11(1,+1);10(1,-1)> has overlap of 50.0% with state 33 State |14(1,-1);10(1,+1)> has overlap of 50.0% with state 53 State |11(1,-1);10(1,+1)> has overlap of 50.0% with state 30 State |14(1,+1);13(1,-1)> has overlap of 50.0% with state 60 State |13(1,-1);11(1,+1)> has overlap of 50.0% with state 39 State |13(1,-1);10(1,+1)> has overlap of 50.0% with state 78 State |14(1,-1);13(1,+1)> has overlap of 50.0% with state 64 State |13(1,+1);11(1,-1)> has overlap of 50.0% with state 42 State |13(1,+1);10(1,-1)> has overlap of 50.0% with state 81 State |14(1,+1);9(1,-1)> has overlap of 50.0% with state 106 State |11(1,+1);9(1,-1)> has overlap of 50.0% with state 82 State |10(1,+1);9(1,-1)> has overlap of 50.0% with state 112 State |13(1,+1);9(1,-1)> has overlap of 50.0% with state 121 State |14(1,-1);9(1,+1)> has overlap of 50.0% with state 103 State |11(1,-1);9(1,+1)> has overlap of 50.0% with state 93 State |10(1,-1);9(1,+1)> has overlap of 50.0% with state 120 State |13(1,-1);9(1,+1)> has overlap of 50.0% with state 128 State |14(1,+1);8(1,-1)> has overlap of 50.0% with state 165 State |11(1,+1);8(1,-1)> has overlap of 50.0% with state 142 State |10(1,+1);8(1,-1)> has overlap of 50.0% with state 177 State |13(1,+1);8(1,-1)> has overlap of 50.0% with state 194 State |9(1,+1);8(1,-1)> has overlap of 50.0% with state 222 State |14(1,-1);8(1,+1)> has overlap of 50.0% with state 160 State |11(1,-1);8(1,+1)> has overlap of 50.0% with state 147 State |10(1,-1);8(1,+1)> has overlap of 50.0% with state 182 State |13(1,-1);8(1,+1)> has overlap of 50.0% with state 187 State |9(1,-1);8(1,+1)> has overlap of 50.0% with state 219 State |14(1,+1);12(1,-1)> has overlap of 50.0% with state 169 State |12(1,-1);11(1,+1)> has overlap of 50.0% with state 148 State |12(1,-1);10(1,+1)> has overlap of 50.0% with state 188 State |13(1,+1);12(1,-1)> has overlap of 50.0% with state 202 State |12(1,-1);9(1,+1)> has overlap of 50.0% with state 223 State |12(1,-1);8(1,+1)> has overlap of 50.0% with state 236 State |14(1,-1);12(1,+1)> has overlap of 50.0% with state 166 State |12(1,+1);11(1,-1)> has overlap of 50.0% with state 151 State |12(1,+1);10(1,-1)> has overlap of 50.0% with state 193 State |13(1,-1);12(1,+1)> has overlap of 50.0% with state 205 State |12(1,+1);9(1,-1)> has overlap of 50.0% with state 228 State |12(1,+1);8(1,-1)> has overlap of 50.0% with state 246 Vibrational Energies (cm^-1) ---------------------------- Mode(n,l) E(depert.) E(after diag.) 1(1,+0) 3024.502 3020.580 8(1,-1) 3013.445 3006.500 8(1,+1) 3013.445 3006.500 2(2,+0) 3291.391 3295.313 9(1,-1) 2(1,+0) 3298.528 3305.472 9(1,+1) 2(1,+0) 3298.528 3305.472 9(1,-1) 8(1,+1) 4667.063 4661.696 9(1,+1) 8(1,-1) 4667.063 4672.430 10(1,-1) 8(1,+1) 4320.965 4327.879 10(1,+1) 8(1,-1) 4320.965 4314.051 10(1,-1) 9(1,+1) 2959.063 2974.189 10(1,+1) 9(1,-1) 2959.063 2943.937 11(1,-1) 8(1,+1) 4033.734 4041.370 11(1,+1) 8(1,-1) 4033.734 4026.099 11(1,-1) 9(1,+1) 2680.961 2697.143 11(1,+1) 9(1,-1) 2680.961 2664.779 11(1,-1) 10(1,+1) 2325.610 2317.181 11(1,+1) 10(1,-1) 2325.610 2334.040 12(1,-1) 8(1,+1) 6044.739 6005.053 12(1,+1) 8(1,-1) 6044.739 6084.425 12(1,-1) 9(1,+1) 4708.134 4697.270 12(1,+1) 9(1,-1) 4708.134 4718.999 12(1,-1) 10(1,+1) 4359.507 4356.703 12(1,+1) 10(1,-1) 4359.507 4362.311 12(1,-1) 11(1,+1) 4084.243 4081.544 12(1,+1) 11(1,-1) 4084.243 4086.943 13(1,-1) 8(1,+1) 4359.245 4353.345 13(1,+1) 8(1,-1) 4359.245 4365.144 13(1,-1) 9(1,+1) 3002.744 3017.010 13(1,+1) 9(1,-1) 3002.744 2988.479 13(1,-1) 10(1,+1) 2653.439 2652.028 13(1,+1) 10(1,-1) 2653.439 2654.850 13(1,-1) 11(1,+1) 2371.939 2369.865 13(1,+1) 11(1,-1) 2371.939 2374.012 13(1,-1) 12(1,+1) 4407.953 4412.550 13(1,+1) 12(1,-1) 4407.953 4403.355 14(1,-1) 8(1,+1) 4182.242 4171.704 14(1,+1) 8(1,-1) 4182.242 4192.780 14(1,-1) 9(1,+1) 2836.370 2816.107 14(1,+1) 9(1,-1) 2836.370 2856.633 14(1,-1) 10(1,+1) 2501.359 2498.871 14(1,+1) 10(1,-1) 2501.359 2503.848 14(1,-1) 11(1,+1) 2215.244 2224.755 14(1,+1) 11(1,-1) 2215.244 2205.733 14(1,-1) 12(1,+1) 4225.058 4214.375 14(1,+1) 12(1,-1) 4225.058 4235.742 14(1,-1) 13(1,+1) 2535.951 2539.800 14(1,+1) 13(1,-1) 2535.951 2532.101 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.27349 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -5.06200 ; Kcal/mol = -0.014 ; KJ/mol = -0.061 Anharmonic : cm-1 = 79.63433 ; Kcal/mol = 0.228 ; KJ/mol = 0.953 Total X0 : cm-1 = 74.29883 ; Kcal/mol = 0.212 ; KJ/mol = 0.889 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17767.13754 ; Kcal/mol = 50.799 ; KJ/mol = 212.542 Anharmonic Pot.: cm-1 = 488.72008 ; Kcal/mol = 1.397 ; KJ/mol = 5.846 Watson+Coriolis: cm-1 = 2.21372 ; Kcal/mol = 0.006 ; KJ/mol = 0.026 Total Anharm : cm-1 = 18258.07134 ; Kcal/mol = 52.202 ; KJ/mol = 218.415 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. D indicates a mixture of degenerate modes. Reference Data -------------- E(harm) E(anharm) Aa(y) Ba(x) Ca(z) Equilibrium Geometry 0.000000 0.000000 0.000000 Ground State 17767.138 18258.071 -0.007015 -0.007015 -0.004901 Fundamental Bands ----------------- Mode(n,l) Status E(harm) E(anharm) Aa(y) Ba(x) Ca(z) 1(1,+0) active 3129.839 3020.580 -0.008031 -0.008031 -0.005317 2(1,+0) active 1519.878 1642.956 -0.007670 -0.007670 -0.005371 3(1,+0) active 1205.604 1269.588 -0.008900 -0.008900 -0.006046 4(1,+0) active 1150.983 1395.894 -0.008238 -0.008238 -0.005150 5(1,+0) active 1090.148 1304.620 -0.008468 -0.008468 -0.005052 6(1,+0) active 3218.481 3085.880 -0.007816 -0.007816 -0.005426 7(1,+0) active 862.945 1081.799 -0.008623 -0.008623 -0.005340 8(1,-1) active 3123.477 3006.500 -0.008014 -0.008014 -0.005166 8(1,+1) active 3123.477 3006.500 -0.008014 -0.008014 -0.005166 9(1,-1) active 1475.931 1641.192 -0.006973 -0.006973 -0.003772 9(1,+1) active 1475.931 1641.192 -0.006973 -0.006973 -0.003772 10(1,-1) active 1052.145 1288.944 -0.007096 -0.007096 -0.006225 10(1,+1) active 1052.145 1288.944 -0.007096 -0.007096 -0.006225 11(1,-1) active 872.060 1015.108 -0.008586 -0.008586 -0.006670 11(1,+1) active 872.060 1015.108 -0.008586 -0.008586 -0.006670 12(1,-1) active 3196.607 3068.636 -0.007753 -0.007753 -0.005278 12(1,+1) active 3196.607 3068.636 -0.007753 -0.007753 -0.005278 13(1,-1) active 1213.576 1343.558 -0.005921 -0.005921 -0.005176 13(1,+1) active 1213.576 1343.558 -0.005921 -0.005921 -0.005176 14(1,-1) active 744.402 1156.459 -0.007461 -0.007461 -0.005218 14(1,+1) active 744.402 1156.459 -0.007461 -0.007461 -0.005218 Overtones --------- Mode(n,l) E(harm) E(anharm) Aa(y) Ba(x) Ca(z) 1(2,+0) 6259.679 6030.165 -0.009046 -0.009046 -0.005733 2(2,+0) 3039.755 3295.313 -0.008325 -0.008325 -0.005841 3(2,+0) 2411.209 2535.024 -0.010784 -0.010784 -0.007192 4(2,+0) 2301.966 2809.068 -0.009460 -0.009460 -0.005399 5(2,+0) 2180.296 2623.349 -0.009921 -0.009921 -0.005203 6(2,+0) 6436.963 6149.635 -0.008616 -0.008616 -0.005952 7(2,+0) 1725.890 2181.489 -0.010230 -0.010230 -0.005780 8(2,-2) 6246.955 5952.357 -0.009013 -0.009013 -0.005432 8(2,+0) 6246.955 6046.151 -0.009013 -0.009013 -0.005432 8(2,+2) 6246.955 5952.357 -0.009013 -0.009013 -0.005432 9(2,-2) 2951.861 3285.183 -0.006930 -0.006930 -0.002643 9(2,+0) 2951.861 3289.939 -0.006930 -0.006930 -0.002643 9(2,+2) 2951.861 3285.183 -0.006930 -0.006930 -0.002643 10(2,-2) 2104.289 2590.644 -0.007177 -0.007177 -0.007549 10(2,+0) 2104.289 2608.593 -0.007177 -0.007177 -0.007549 10(2,+2) 2104.289 2590.644 -0.007177 -0.007177 -0.007549 11(2,-2) 1744.121 2018.588 -0.010157 -0.010157 -0.008439 11(2,+0) 1744.121 2048.604 -0.010157 -0.010157 -0.008439 11(2,+2) 1744.121 2018.588 -0.010157 -0.010157 -0.008439 12(2,-2) 6393.214 6115.175 -0.008490 -0.008490 -0.005656 12(2,+0) 6393.214 6093.154 -0.008490 -0.008490 -0.005656 12(2,+2) 6393.214 6115.175 -0.008490 -0.008490 -0.005656 13(2,-2) 2427.153 2693.874 -0.004827 -0.004827 -0.005452 13(2,+0) 2427.153 2696.810 -0.004827 -0.004827 -0.005452 13(2,+2) 2427.153 2693.874 -0.004827 -0.004827 -0.005452 14(2,-2) 1488.803 2366.181 -0.007906 -0.007906 -0.005536 14(2,+0) 1488.803 2381.286 -0.007906 -0.007906 -0.005536 14(2,+2) 1488.803 2366.181 -0.007906 -0.007906 -0.005536 Combination Bands ----------------- Mode(n,l) Mode(n,l) E(harm) E(anharm) Aa(y) Ba(x) Ca(z) 2(1,+0) 1(1,+0) 4649.717 4659.506 -0.008686 -0.008686 -0.005787 3(1,+0) 1(1,+0) 4335.444 4292.472 -0.009915 -0.009915 -0.006463 3(1,+0) 2(1,+0) 2725.482 2918.153 -0.009555 -0.009555 -0.006517 4(1,+0) 1(1,+0) 4280.823 4422.654 -0.009253 -0.009253 -0.005566 4(1,+0) 2(1,+0) 2670.861 3060.277 -0.008893 -0.008893 -0.005620 4(1,+0) 3(1,+0) 2356.588 2682.537 -0.010122 -0.010122 -0.006296 5(1,+0) 1(1,+0) 4219.987 4331.767 -0.009484 -0.009484 -0.005468 5(1,+0) 2(1,+0) 2610.026 2965.552 -0.009123 -0.009123 -0.005522 5(1,+0) 3(1,+0) 2295.752 2585.953 -0.010353 -0.010353 -0.006198 5(1,+0) 4(1,+0) 2241.131 2733.218 -0.009691 -0.009691 -0.005301 6(1,+0) 1(1,+0) 6348.321 6071.738 -0.008831 -0.008831 -0.005843 6(1,+0) 2(1,+0) 4738.359 4724.376 -0.008471 -0.008471 -0.005897 6(1,+0) 3(1,+0) 4424.086 4353.114 -0.009700 -0.009700 -0.006572 6(1,+0) 4(1,+0) 4369.465 4483.165 -0.009038 -0.009038 -0.005676 6(1,+0) 5(1,+0) 4308.629 4389.659 -0.009269 -0.009269 -0.005578 7(1,+0) 1(1,+0) 3992.785 4107.125 -0.009638 -0.009638 -0.005757 7(1,+0) 2(1,+0) 2382.823 2737.623 -0.009278 -0.009278 -0.005811 7(1,+0) 3(1,+0) 2068.550 2361.361 -0.010507 -0.010507 -0.006486 7(1,+0) 4(1,+0) 2013.928 2515.506 -0.009845 -0.009845 -0.005590 7(1,+0) 5(1,+0) 1953.093 2419.903 -0.010075 -0.010075 -0.005492 7(1,+0) 6(1,+0) 4081.427 4166.651 -0.009423 -0.009423 -0.005866 8(1,-1) 1(1,+0) 6253.317 6000.649 -0.009030 -0.009030 -0.005583 8(1,+1) 1(1,+0) 6253.317 6000.649 -0.009030 -0.009030 -0.005583 8(1,-1) 2(1,+0) 4643.355 4649.190 -0.008669 -0.008669 -0.005637 8(1,+1) 2(1,+0) 4643.355 4649.190 -0.008669 -0.008669 -0.005637 8(1,-1) 3(1,+0) 4329.082 4282.155 -0.009899 -0.009899 -0.006312 8(1,+1) 3(1,+0) 4329.082 4282.155 -0.009899 -0.009899 -0.006312 8(1,-1) 4(1,+0) 4274.461 4412.621 -0.009237 -0.009237 -0.005416 8(1,+1) 4(1,+0) 4274.461 4412.621 -0.009237 -0.009237 -0.005416 8(1,-1) 5(1,+0) 4213.625 4322.231 -0.009467 -0.009467 -0.005318 8(1,+1) 5(1,+0) 4213.625 4322.231 -0.009467 -0.009467 -0.005318 8(1,-1) 6(1,+0) 6341.959 6060.355 -0.008815 -0.008815 -0.005692 8(1,+1) 6(1,+0) 6341.959 6060.355 -0.008815 -0.008815 -0.005692 8(1,-1) 7(1,+0) 3986.423 4096.774 -0.009621 -0.009621 -0.005606 8(1,+1) 7(1,+0) 3986.423 4096.774 -0.009621 -0.009621 -0.005606 9(1,-1) 1(1,+0) 4605.770 4668.359 -0.007988 -0.007988 -0.004188 9(1,+1) 1(1,+0) 4605.770 4668.359 -0.007988 -0.007988 -0.004188 9(1,-1) 2(1,+0) 2995.808 3305.472 -0.007628 -0.007628 -0.004242 9(1,+1) 2(1,+0) 2995.808 3305.472 -0.007628 -0.007628 -0.004242 9(1,-1) 3(1,+0) 2681.535 2920.249 -0.008857 -0.008857 -0.004918 9(1,+1) 3(1,+0) 2681.535 2920.249 -0.008857 -0.008857 -0.004918 9(1,-1) 4(1,+0) 2626.914 3062.156 -0.008195 -0.008195 -0.004021 9(1,+1) 4(1,+0) 2626.914 3062.156 -0.008195 -0.008195 -0.004021 9(1,-1) 5(1,+0) 2566.079 2968.093 -0.008426 -0.008426 -0.003923 9(1,+1) 5(1,+0) 2566.079 2968.093 -0.008426 -0.008426 -0.003923 9(1,-1) 6(1,+0) 4694.412 4722.124 -0.007773 -0.007773 -0.004297 9(1,+1) 6(1,+0) 4694.412 4722.124 -0.007773 -0.007773 -0.004297 9(1,-1) 7(1,+0) 2338.876 2741.037 -0.008580 -0.008580 -0.004212 9(1,+1) 7(1,+0) 2338.876 2741.037 -0.008580 -0.008580 -0.004212 9(1,-1) 8(1,-1) 4599.408 4644.147 -0.007972 -0.007972 -0.004037 D 9(1,-1) 8(1,+1) 4599.408 4661.696 -0.007972 -0.007972 -0.004037 D 9(1,+1) 8(1,-1) 4599.408 4672.430 -0.007972 -0.007972 -0.004037 9(1,+1) 8(1,+1) 4599.408 4644.147 -0.007972 -0.007972 -0.004037 10(1,-1) 1(1,+0) 4181.984 4319.031 -0.008112 -0.008112 -0.006641 10(1,+1) 1(1,+0) 4181.984 4319.031 -0.008112 -0.008112 -0.006641 10(1,-1) 2(1,+0) 2572.022 2948.388 -0.007751 -0.007751 -0.006695 10(1,+1) 2(1,+0) 2572.022 2948.388 -0.007751 -0.007751 -0.006695 10(1,-1) 3(1,+0) 2257.749 2573.276 -0.008981 -0.008981 -0.007371 10(1,+1) 3(1,+0) 2257.749 2573.276 -0.008981 -0.008981 -0.007371 10(1,-1) 4(1,+0) 2203.128 2716.304 -0.008319 -0.008319 -0.006474 10(1,+1) 4(1,+0) 2203.128 2716.304 -0.008319 -0.008319 -0.006474 10(1,-1) 5(1,+0) 2142.293 2622.785 -0.008549 -0.008549 -0.006376 10(1,+1) 5(1,+0) 2142.293 2622.785 -0.008549 -0.008549 -0.006376 10(1,-1) 6(1,+0) 4270.626 4375.977 -0.007897 -0.007897 -0.006751 10(1,+1) 6(1,+0) 4270.626 4375.977 -0.007897 -0.007897 -0.006751 10(1,-1) 7(1,+0) 1915.090 2408.290 -0.008703 -0.008703 -0.006665 10(1,+1) 7(1,+0) 1915.090 2408.290 -0.008703 -0.008703 -0.006665 10(1,-1) 8(1,-1) 4175.622 4303.235 -0.008095 -0.008095 -0.006491 D 10(1,-1) 8(1,+1) 4175.622 4327.879 -0.008095 -0.008095 -0.006491 D 10(1,+1) 8(1,-1) 4175.622 4314.051 -0.008095 -0.008095 -0.006491 10(1,+1) 8(1,+1) 4175.622 4303.235 -0.008095 -0.008095 -0.006491 10(1,-1) 9(1,-1) 2528.075 2960.786 -0.007054 -0.007054 -0.005096 D 10(1,-1) 9(1,+1) 2528.075 2974.189 -0.007054 -0.007054 -0.005096 D 10(1,+1) 9(1,-1) 2528.075 2943.937 -0.007054 -0.007054 -0.005096 10(1,+1) 9(1,+1) 2528.075 2960.786 -0.007054 -0.007054 -0.005096 11(1,-1) 1(1,+0) 4001.900 4039.441 -0.009602 -0.009602 -0.007086 11(1,+1) 1(1,+0) 4001.900 4039.441 -0.009602 -0.009602 -0.007086 11(1,-1) 2(1,+0) 2391.938 2666.730 -0.009241 -0.009241 -0.007140 11(1,+1) 2(1,+0) 2391.938 2666.730 -0.009241 -0.009241 -0.007140 11(1,-1) 3(1,+0) 2077.665 2278.776 -0.010470 -0.010470 -0.007816 11(1,+1) 3(1,+0) 2077.665 2278.776 -0.010470 -0.010470 -0.007816 11(1,-1) 4(1,+0) 2023.044 2438.215 -0.009808 -0.009808 -0.006919 11(1,+1) 4(1,+0) 2023.044 2438.215 -0.009808 -0.009808 -0.006919 11(1,-1) 5(1,+0) 1962.208 2340.755 -0.010039 -0.010039 -0.006821 11(1,+1) 5(1,+0) 1962.208 2340.755 -0.010039 -0.010039 -0.006821 11(1,-1) 6(1,+0) 4090.542 4099.663 -0.009387 -0.009387 -0.007196 11(1,+1) 6(1,+0) 4090.542 4099.663 -0.009387 -0.009387 -0.007196 11(1,-1) 7(1,+0) 1735.006 2116.186 -0.010193 -0.010193 -0.007110 11(1,+1) 7(1,+0) 1735.006 2116.186 -0.010193 -0.010193 -0.007110 11(1,-1) 8(1,-1) 3995.538 4033.724 -0.009585 -0.009585 -0.006936 D 11(1,-1) 8(1,+1) 3995.538 4041.370 -0.009585 -0.009585 -0.006936 D 11(1,+1) 8(1,-1) 3995.538 4026.099 -0.009585 -0.009585 -0.006936 11(1,+1) 8(1,+1) 3995.538 4033.724 -0.009585 -0.009585 -0.006936 11(1,-1) 9(1,-1) 2347.991 2680.804 -0.008544 -0.008544 -0.005541 D 11(1,-1) 9(1,+1) 2347.991 2697.143 -0.008544 -0.008544 -0.005541 D 11(1,+1) 9(1,-1) 2347.991 2664.779 -0.008544 -0.008544 -0.005541 11(1,+1) 9(1,+1) 2347.991 2680.804 -0.008544 -0.008544 -0.005541 11(1,-1) 10(1,-1) 1924.205 2327.645 -0.008667 -0.008667 -0.007994 D 11(1,-1) 10(1,+1) 1924.205 2317.181 -0.008667 -0.008667 -0.007994 D 11(1,+1) 10(1,-1) 1924.205 2334.040 -0.008667 -0.008667 -0.007994 11(1,+1) 10(1,+1) 1924.205 2327.645 -0.008667 -0.008667 -0.007994 12(1,-1) 1(1,+0) 6326.446 6053.562 -0.008768 -0.008768 -0.005695 12(1,+1) 1(1,+0) 6326.446 6053.562 -0.008768 -0.008768 -0.005695 12(1,-1) 2(1,+0) 4716.485 4708.703 -0.008408 -0.008408 -0.005749 12(1,+1) 2(1,+0) 4716.485 4708.703 -0.008408 -0.008408 -0.005749 12(1,-1) 3(1,+0) 4402.211 4336.817 -0.009637 -0.009637 -0.006424 12(1,+1) 3(1,+0) 4402.211 4336.817 -0.009637 -0.009637 -0.006424 12(1,-1) 4(1,+0) 4347.590 4467.416 -0.008975 -0.008975 -0.005528 12(1,+1) 4(1,+0) 4347.590 4467.416 -0.008975 -0.008975 -0.005528 12(1,-1) 5(1,+0) 4286.755 4373.223 -0.009206 -0.009206 -0.005430 12(1,+1) 5(1,+0) 4286.755 4373.223 -0.009206 -0.009206 -0.005430 12(1,-1) 6(1,+0) 6415.088 6110.357 -0.008553 -0.008553 -0.005804 12(1,+1) 6(1,+0) 6415.088 6110.357 -0.008553 -0.008553 -0.005804 12(1,-1) 7(1,+0) 4059.552 4149.846 -0.009360 -0.009360 -0.005718 12(1,+1) 7(1,+0) 4059.552 4149.846 -0.009360 -0.009360 -0.005718 12(1,-1) 8(1,-1) 6320.084 6044.567 -0.008752 -0.008752 -0.005544 D 12(1,-1) 8(1,+1) 6320.084 6005.053 -0.008752 -0.008752 -0.005544 D 12(1,+1) 8(1,-1) 6320.084 6084.425 -0.008752 -0.008752 -0.005544 12(1,+1) 8(1,+1) 6320.084 6044.567 -0.008752 -0.008752 -0.005544 12(1,-1) 9(1,-1) 4672.538 4707.562 -0.007710 -0.007710 -0.004150 D 12(1,-1) 9(1,+1) 4672.538 4697.270 -0.007710 -0.007710 -0.004150 D 12(1,+1) 9(1,-1) 4672.538 4718.999 -0.007710 -0.007710 -0.004150 12(1,+1) 9(1,+1) 4672.538 4707.562 -0.007710 -0.007710 -0.004150 12(1,-1) 10(1,-1) 4248.752 4359.537 -0.007834 -0.007834 -0.006603 D 12(1,-1) 10(1,+1) 4248.752 4356.703 -0.007834 -0.007834 -0.006603 D 12(1,+1) 10(1,-1) 4248.752 4362.311 -0.007834 -0.007834 -0.006603 12(1,+1) 10(1,+1) 4248.752 4359.537 -0.007834 -0.007834 -0.006603 12(1,-1) 11(1,-1) 4068.667 4084.266 -0.009324 -0.009324 -0.007048 D 12(1,-1) 11(1,+1) 4068.667 4081.544 -0.009324 -0.009324 -0.007048 D 12(1,+1) 11(1,-1) 4068.667 4086.943 -0.009324 -0.009324 -0.007048 12(1,+1) 11(1,+1) 4068.667 4084.266 -0.009324 -0.009324 -0.007048 13(1,-1) 1(1,+0) 4343.416 4366.069 -0.006937 -0.006937 -0.005592 13(1,+1) 1(1,+0) 4343.416 4366.069 -0.006937 -0.006937 -0.005592 13(1,-1) 2(1,+0) 2733.454 2994.575 -0.006576 -0.006576 -0.005647 13(1,+1) 2(1,+0) 2733.454 2994.575 -0.006576 -0.006576 -0.005647 13(1,-1) 3(1,+0) 2419.181 2617.996 -0.007806 -0.007806 -0.006322 13(1,+1) 3(1,+0) 2419.181 2617.996 -0.007806 -0.007806 -0.006322 13(1,-1) 4(1,+0) 2364.559 2763.185 -0.007144 -0.007144 -0.005425 13(1,+1) 4(1,+0) 2364.559 2763.185 -0.007144 -0.007144 -0.005425 13(1,-1) 5(1,+0) 2303.724 2668.931 -0.007374 -0.007374 -0.005327 13(1,+1) 5(1,+0) 2303.724 2668.931 -0.007374 -0.007374 -0.005327 13(1,-1) 6(1,+0) 4432.058 4426.586 -0.006722 -0.006722 -0.005702 13(1,+1) 6(1,+0) 4432.058 4426.586 -0.006722 -0.006722 -0.005702 13(1,-1) 7(1,+0) 2076.521 2442.939 -0.007528 -0.007528 -0.005616 13(1,+1) 7(1,+0) 2076.521 2442.939 -0.007528 -0.007528 -0.005616 13(1,-1) 8(1,-1) 4337.054 4359.142 -0.006920 -0.006920 -0.005442 D 13(1,-1) 8(1,+1) 4337.054 4353.345 -0.006920 -0.006920 -0.005442 D 13(1,+1) 8(1,-1) 4337.054 4365.144 -0.006920 -0.006920 -0.005442 13(1,+1) 8(1,+1) 4337.054 4359.142 -0.006920 -0.006920 -0.005442 13(1,-1) 9(1,-1) 2689.507 3003.204 -0.005879 -0.005879 -0.004047 D 13(1,-1) 9(1,+1) 2689.507 3017.010 -0.005879 -0.005879 -0.004047 D 13(1,+1) 9(1,-1) 2689.507 2988.479 -0.005879 -0.005879 -0.004047 13(1,+1) 9(1,+1) 2689.507 3003.204 -0.005879 -0.005879 -0.004047 13(1,-1) 10(1,-1) 2265.721 2652.646 -0.006002 -0.006002 -0.006500 D 13(1,-1) 10(1,+1) 2265.721 2652.028 -0.006002 -0.006002 -0.006500 D 13(1,+1) 10(1,-1) 2265.721 2654.850 -0.006002 -0.006002 -0.006500 13(1,+1) 10(1,+1) 2265.721 2652.646 -0.006002 -0.006002 -0.006500 13(1,-1) 11(1,-1) 2085.637 2369.944 -0.007492 -0.007492 -0.006945 D 13(1,-1) 11(1,+1) 2085.637 2369.865 -0.007492 -0.007492 -0.006945 D 13(1,+1) 11(1,-1) 2085.637 2374.012 -0.007492 -0.007492 -0.006945 13(1,+1) 11(1,+1) 2085.637 2369.944 -0.007492 -0.007492 -0.006945 13(1,-1) 12(1,-1) 4410.183 4408.436 -0.006659 -0.006659 -0.005554 D 13(1,-1) 12(1,+1) 4410.183 4412.550 -0.006659 -0.006659 -0.005554 D 13(1,+1) 12(1,-1) 4410.183 4403.355 -0.006659 -0.006659 -0.005554 13(1,+1) 12(1,+1) 4410.183 4408.436 -0.006659 -0.006659 -0.005554 14(1,-1) 1(1,+0) 3874.241 4186.490 -0.008476 -0.008476 -0.005635 14(1,+1) 1(1,+0) 3874.241 4186.490 -0.008476 -0.008476 -0.005635 H 14(1,-1) 2(1,+0) 2264.279 2856.785 -0.008116 -0.008116 -0.005689 H 14(1,+1) 2(1,+0) 2264.279 2856.785 -0.008116 -0.008116 -0.005689 14(1,-1) 3(1,+0) 1950.006 2453.119 -0.009345 -0.009345 -0.006364 14(1,+1) 3(1,+0) 1950.006 2453.119 -0.009345 -0.009345 -0.006364 H 14(1,-1) 4(1,+0) 1895.385 2610.004 -0.008683 -0.008683 -0.005468 H 14(1,+1) 4(1,+0) 1895.385 2610.004 -0.008683 -0.008683 -0.005468 H 14(1,-1) 5(1,+0) 1834.550 2515.168 -0.008914 -0.008914 -0.005369 H 14(1,+1) 5(1,+0) 1834.550 2515.168 -0.008914 -0.008914 -0.005369 14(1,-1) 6(1,+0) 3962.883 4245.933 -0.008261 -0.008261 -0.005744 14(1,+1) 6(1,+0) 3962.883 4245.933 -0.008261 -0.008261 -0.005744 14(1,-1) 7(1,+0) 1607.347 2298.863 -0.009068 -0.009068 -0.005658 14(1,+1) 7(1,+0) 1607.347 2298.863 -0.009068 -0.009068 -0.005658 14(1,-1) 8(1,-1) 3867.879 4181.435 -0.008460 -0.008460 -0.005484 D 14(1,-1) 8(1,+1) 3867.879 4171.704 -0.008460 -0.008460 -0.005484 D 14(1,+1) 8(1,-1) 3867.879 4192.780 -0.008460 -0.008460 -0.005484 14(1,+1) 8(1,+1) 3867.879 4181.435 -0.008460 -0.008460 -0.005484 14(1,-1) 9(1,-1) 2220.332 2846.158 -0.007418 -0.007418 -0.004089 D 14(1,-1) 9(1,+1) 2220.332 2816.107 -0.007418 -0.007418 -0.004089 D 14(1,+1) 9(1,-1) 2220.332 2856.633 -0.007418 -0.007418 -0.004089 14(1,+1) 9(1,+1) 2220.332 2846.158 -0.007418 -0.007418 -0.004089 14(1,-1) 10(1,-1) 1796.546 2501.511 -0.007542 -0.007542 -0.006543 D 14(1,-1) 10(1,+1) 1796.546 2498.871 -0.007542 -0.007542 -0.006543 D 14(1,+1) 10(1,-1) 1796.546 2503.848 -0.007542 -0.007542 -0.006543 14(1,+1) 10(1,+1) 1796.546 2501.511 -0.007542 -0.007542 -0.006543 14(1,-1) 11(1,-1) 1616.462 2219.828 -0.009032 -0.009032 -0.006987 D 14(1,-1) 11(1,+1) 1616.462 2224.755 -0.009032 -0.009032 -0.006987 D 14(1,+1) 11(1,-1) 1616.462 2205.733 -0.009032 -0.009032 -0.006987 14(1,+1) 11(1,+1) 1616.462 2219.828 -0.009032 -0.009032 -0.006987 14(1,-1) 12(1,-1) 3941.009 4225.170 -0.008198 -0.008198 -0.005596 D 14(1,-1) 12(1,+1) 3941.009 4214.375 -0.008198 -0.008198 -0.005596 D 14(1,+1) 12(1,-1) 3941.009 4235.742 -0.008198 -0.008198 -0.005596 14(1,+1) 12(1,+1) 3941.009 4225.170 -0.008198 -0.008198 -0.005596 14(1,-1) 13(1,-1) 1957.978 2532.246 -0.006367 -0.006367 -0.005494 D 14(1,-1) 13(1,+1) 1957.978 2539.800 -0.006367 -0.006367 -0.005494 D 14(1,+1) 13(1,-1) 1957.978 2532.101 -0.006367 -0.006367 -0.005494 14(1,+1) 13(1,+1) 1957.978 2532.246 -0.006367 -0.006367 -0.005494 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.21254D+03 kJ/mol ZPE(anh)= 0.21842D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.66441D-37 0.56660D-38 QZvib 0.11434D+01 0.10422D+01 Energy 0.22141D+03 0.22642D+03 kJ/mol Enthalpy 0.22389D+03 0.22890D+03 kJ/mol Entropy 0.23702D+03 0.23338D+03 J/(mol K) Sp.Heat(V) 0.46392D+02 0.35842D+02 J/(mol K) Sp.Heat(P) 0.54706D+02 0.44156D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.66441D-37 0.56660D-38 QZvib 0.11434D+01 0.10422D+01 Energy 0.22141D+03 0.22642D+03 kJ/mol Enthalpy 0.22389D+03 0.22890D+03 kJ/mol Entropy 0.23702D+03 0.23338D+03 J/(mol K) Sp.Heat(V) 0.46392D+02 0.35842D+02 J/(mol K) Sp.Heat(P) 0.54706D+02 0.44156D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.14247D-21 0.23116D-22 QZvib 0.22774D+01 0.15175D+01 Energy 0.23471D+03 0.23701D+03 kJ/mol Enthalpy 0.23887D+03 0.24117D+03 kJ/mol Entropy 0.27455D+03 0.26403D+03 J/(mol K) Sp.Heat(V) 0.84062D+02 0.69882D+02 J/(mol K) Sp.Heat(P) 0.92377D+02 0.78196D+02 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.35682D-09 0.57874D-10 QZvib 0.45112D+02 0.14828D+02 Energy 0.29181D+03 0.28901D+03 kJ/mol Enthalpy 0.30013D+03 0.29733D+03 kJ/mol Entropy 0.35737D+03 0.33944D+03 J/(mol K) Sp.Heat(V) 0.13709D+03 0.13076D+03 J/(mol K) Sp.Heat(P) 0.14541D+03 0.13908D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.45366D-04 0.63050D-05 QZvib 0.11428D+04 0.25434D+03 Energy 0.36745D+03 0.36257D+03 kJ/mol Enthalpy 0.37992D+03 0.37504D+03 kJ/mol Entropy 0.42172D+03 0.40206D+03 J/(mol K) Sp.Heat(V) 0.16262D+03 0.15998D+03 J/(mol K) Sp.Heat(P) 0.17094D+03 0.16830D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.64651D-01 0.80697D-02 QZvib 0.22988D+05 0.40847D+04 Energy 0.45245D+03 0.44663D+03 kJ/mol Enthalpy 0.46908D+03 0.46325D+03 kJ/mol Entropy 0.47293D+03 0.45271D+03 J/(mol K) Sp.Heat(V) 0.17600D+03 0.17468D+03 J/(mol K) Sp.Heat(P) 0.18432D+03 0.18299D+03 J/(mol K) WARNING: Anharmonic transition moments for symmetric and linear tops are not yet fully implemented. Variational correction of transition moments not yet available with degenerate modes. The DVPT2 approach will be used. ================================================== Anharmonic Transition Moments ================================================== Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n,l) X Y Z 1(1) 0.104377D-04 -0.171103D+00 -0.228771D-09 2(1) -0.330482D-05 0.161800D-01 -0.660812D-10 3(1) -0.820696D-04 0.104381D-02 0.358804D-10 4(1) -0.801066D-09 -0.834161D-08 0.909682D-10 5(1) -0.431767D-02 -0.622462D-05 0.153509D-07 6(1) -0.408445D-08 -0.303493D-09 -0.256661D-01 7(1) -0.359808D-06 0.379699D-09 0.644534D-02 8(1) -0.144785D-05 0.228599D-01 -0.410670D-09 9(1) 0.262379D-05 0.930946D-03 -0.547279D-10 10(1) 0.187100D-04 -0.455411D-01 0.172680D-10 11(1) 0.156100D-04 0.171308D-01 0.422145D-10 12(1) 0.694976D-09 0.272169D-04 0.454439D-10 13(1) 0.429147D-09 0.151725D-07 0.790652D-10 14(1) 0.363636D-08 0.195674D-05 -0.678757D-11 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n,l) X Y Z 1(2) 0.720266D-10 0.103889D-06 -0.240683D-10 2(2) 0.125528D-11 -0.374853D-07 0.712398D-12 3(2) -0.185845D-10 -0.108136D-08 0.620905D-11 4(2) 0.131888D-09 0.198611D-05 -0.124099D-09 5(2) 0.102821D-09 0.198240D-05 0.152451D-09 6(2) 0.752548D-10 0.105479D-06 0.153447D-10 7(2) 0.232141D-09 0.141294D-06 0.220777D-11 8(2) 0.955574D-10 -0.883317D-03 0.195678D-10 9(2) 0.448551D-09 0.224733D-02 0.135779D-11 10(2) 0.157241D-10 0.687908D-03 -0.199503D-10 11(2) -0.278851D-09 -0.213554D-02 -0.257484D-11 12(2) 0.504576D-10 0.153412D-02 -0.202278D-10 13(2) 0.886964D-10 -0.980949D-03 -0.231841D-11 14(2) 0.159537D-09 -0.157375D-02 0.855749D-10 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n,l) Mode(n,l) X Y Z 2(1) 1(1) -0.131874D-10 0.526628D-07 -0.164086D-10 3(1) 1(1) 0.589195D-11 0.693348D-08 0.209190D-10 3(1) 2(1) 0.259744D-10 0.268899D-07 -0.402575D-12 4(1) 1(1) 0.179861D-11 -0.488569D-09 -0.124553D-09 4(1) 2(1) 0.352668D-12 -0.147508D-08 -0.531878D-10 4(1) 3(1) 0.655537D-11 -0.128895D-07 0.432536D-09 5(1) 1(1) -0.183524D-06 0.336871D-10 -0.165842D-09 5(1) 2(1) -0.407965D-06 0.297272D-10 0.616189D-09 5(1) 3(1) -0.307509D-06 -0.205201D-10 0.728411D-08 5(1) 4(1) 0.399079D-08 0.330179D-10 -0.243725D-02 6(1) 1(1) 0.116867D-08 0.271683D-10 -0.125738D-02 6(1) 2(1) 0.256721D-08 0.816124D-11 -0.323023D-02 6(1) 3(1) 0.140358D-07 -0.417095D-10 0.277586D-03 6(1) 4(1) 0.121990D-07 0.512292D-10 0.986546D-09 6(1) 5(1) -0.753063D-11 0.107596D-08 0.494224D-10 7(1) 1(1) 0.875903D-08 0.568007D-10 -0.157717D-02 7(1) 2(1) 0.920774D-08 -0.418802D-10 0.294687D-02 7(1) 3(1) -0.267668D-08 0.120455D-10 0.160772D-02 7(1) 4(1) 0.126875D-05 0.237393D-10 0.321976D-08 7(1) 5(1) -0.136463D-10 0.172169D-07 0.967125D-10 7(1) 6(1) 0.983672D-11 0.381547D-07 0.738434D-11 8(1) 1(1) -0.613590D-10 0.130721D-02 -0.606460D-09 8(1) 2(1) 0.222808D-10 0.112762D-02 -0.257540D-10 8(1) 3(1) -0.583552D-10 -0.122330D-02 -0.803788D-10 8(1) 4(1) 0.430213D-10 -0.184958D-08 -0.558680D-11 8(1) 5(1) 0.672209D-03 -0.133039D-09 -0.111939D-08 8(1) 6(1) -0.386618D-08 -0.217233D-10 -0.229029D-06 8(1) 7(1) 0.121936D-07 -0.402281D-11 0.549506D-06 9(1) 1(1) -0.157191D-10 -0.577034D-03 -0.416449D-09 9(1) 2(1) -0.113379D-10 -0.823398D-03 -0.988608D-11 9(1) 3(1) 0.155596D-09 -0.139723D-02 -0.114081D-09 9(1) 4(1) 0.446821D-11 -0.152315D-08 0.178760D-10 9(1) 5(1) -0.150715D-02 -0.137739D-09 -0.110204D-08 9(1) 6(1) 0.493967D-09 0.862606D-11 0.368514D-06 9(1) 7(1) 0.639019D-08 0.130211D-11 -0.108888D-05 9(1) 8(1) 0.339962D-10 0.858842D-03 -0.237439D-10 10(1) 1(1) -0.774779D-11 0.411836D-03 -0.926483D-10 10(1) 2(1) -0.902470D-10 0.196188D-02 -0.669725D-11 10(1) 3(1) 0.811143D-09 0.132201D-02 -0.267558D-10 10(1) 4(1) -0.275352D-09 0.232531D-08 0.516702D-11 10(1) 5(1) -0.909614D-02 0.122241D-09 -0.742445D-09 10(1) 6(1) 0.104486D-08 0.850230D-11 -0.180874D-07 10(1) 7(1) -0.435849D-07 -0.157496D-11 0.163095D-06 10(1) 8(1) 0.258171D-10 0.580980D-03 0.106013D-11 10(1) 9(1) 0.269050D-10 -0.100981D-02 -0.132416D-10 11(1) 1(1) 0.250049D-10 -0.149718D-02 0.998504D-10 11(1) 2(1) 0.136451D-10 -0.322688D-03 -0.476403D-11 11(1) 3(1) -0.250915D-09 -0.533818D-03 0.233107D-10 11(1) 4(1) 0.108027D-09 0.272734D-08 0.151962D-10 11(1) 5(1) 0.244130D-02 -0.747014D-10 -0.851785D-09 11(1) 6(1) 0.762735D-09 -0.729639D-11 -0.524029D-07 11(1) 7(1) -0.196017D-07 -0.292369D-10 0.101538D-06 11(1) 8(1) 0.482583D-10 0.135447D-02 0.762167D-11 11(1) 9(1) 0.169517D-10 0.921414D-03 0.759132D-10 11(1) 10(1) -0.132242D-09 -0.502643D-02 0.854849D-10 12(1) 1(1) -0.666324D-10 -0.247578D-08 0.505582D-11 12(1) 2(1) -0.244477D-11 -0.837507D-09 -0.306516D-10 12(1) 3(1) 0.347614D-10 -0.755516D-08 -0.583102D-10 12(1) 4(1) -0.708662D-11 -0.305969D-03 -0.939630D-12 12(1) 5(1) -0.138630D-08 -0.510559D-12 0.468062D-07 12(1) 6(1) -0.387969D-02 0.108697D-10 -0.392069D-08 12(1) 7(1) -0.975683D-03 -0.466438D-11 0.969187D-08 12(1) 8(1) -0.305082D-10 0.564665D-08 -0.279044D-10 12(1) 9(1) -0.269643D-11 -0.109540D-08 -0.161803D-09 12(1) 10(1) 0.217807D-10 -0.140385D-09 0.137219D-10 12(1) 11(1) -0.243726D-10 -0.172303D-08 -0.105460D-10 13(1) 1(1) -0.685496D-10 -0.636710D-09 0.182391D-09 13(1) 2(1) 0.917764D-10 -0.949584D-09 0.254972D-10 13(1) 3(1) -0.145913D-10 0.216295D-08 0.840505D-10 13(1) 4(1) -0.727027D-10 0.525769D-03 0.127752D-10 13(1) 5(1) -0.918065D-09 -0.225033D-10 -0.309825D-06 13(1) 6(1) -0.217344D-02 0.839003D-11 -0.199945D-08 13(1) 7(1) 0.457444D-03 0.365136D-11 -0.419576D-09 13(1) 8(1) -0.187845D-10 -0.485709D-08 -0.141795D-11 13(1) 9(1) -0.493661D-10 -0.879805D-08 0.352663D-10 13(1) 10(1) -0.528807D-10 0.115010D-07 0.692797D-11 13(1) 11(1) 0.411937D-10 0.805696D-09 0.223386D-10 13(1) 12(1) 0.252997D-10 0.141359D-02 -0.180876D-10 14(1) 1(1) 0.103829D-09 -0.495418D-09 0.517226D-10 14(1) 2(1) -0.121516D-09 0.164312D-08 -0.312687D-10 14(1) 3(1) -0.207010D-10 0.417695D-08 -0.110599D-09 14(1) 4(1) -0.129742D-09 0.223413D-02 -0.405073D-10 14(1) 5(1) 0.298194D-08 -0.149692D-09 -0.271804D-06 14(1) 6(1) 0.804170D-03 0.312641D-10 -0.467877D-11 14(1) 7(1) 0.243612D-02 -0.246014D-10 -0.623998D-08 14(1) 8(1) -0.452143D-10 0.104312D-08 0.204842D-09 14(1) 9(1) 0.469933D-11 -0.785362D-09 0.241101D-09 14(1) 10(1) 0.670387D-10 0.279923D-08 0.299210D-10 14(1) 11(1) 0.514609D-10 0.115891D-08 0.130919D-10 14(1) 12(1) 0.325146D-10 0.122055D-02 -0.290563D-10 14(1) 13(1) 0.912883D-10 -0.218206D-04 0.386705D-10 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n,l) E(harm) E(anharm) I(harm) I(anharm) 1(1,+0) 3129.839 3020.580 0.00000001 1432.07124530 2(1,+0) 1519.878 1642.956 0.00000000 6.96531326 3(1,+0) 1205.604 1269.588 0.00000000 0.02253933 4(1,+0) 1150.983 1395.894 0.00000000 0.00000000 5(1,+0) 1090.148 1304.620 0.00000000 0.39385969 6(1,+0) 3218.481 3085.880 31.31717571 32.91978857 7(1,+0) 862.945 1081.799 0.59886036 0.72777110 8(1,-1) 3123.477 3006.500 25.82326045 25.44292576 8(1,+1) 3123.477 3006.500 25.82326045 25.44292576 9(1,-1) 1475.931 1641.192 0.84108123 0.02303397 9(1,+1) 1475.931 1641.192 0.84108123 0.02303397 10(1,-1) 1052.145 1288.944 10.05565812 43.29103584 10(1,+1) 1052.145 1288.944 10.05565812 43.29103584 11(1,-1) 872.060 1015.108 19.48940643 4.82421150 11(1,+1) 872.060 1015.108 19.48940643 4.82421150 12(1,-1) 3196.607 3068.636 0.00000000 0.00003681 12(1,+1) 3196.607 3068.636 0.00000000 0.00003681 13(1,-1) 1213.576 1343.558 0.00000000 0.00000000 13(1,+1) 1213.576 1343.558 0.00000000 0.00000000 14(1,-1) 744.402 1156.459 0.00000000 0.00000007 14(1,+1) 744.402 1156.459 0.00000000 0.00000007 Overtones --------- Mode(n,l) E(harm) E(anharm) I(anharm) 1(2,+0) 6259.679 6030.165 0.00000000 2(2,+0) 3039.755 3295.313 0.00000000 3(2,+0) 2411.209 2535.024 0.00000000 4(2,+0) 2301.966 2809.068 0.00000018 5(2,+0) 2180.296 2623.349 0.00000017 6(2,+0) 6436.963 6149.635 0.00000000 7(2,+0) 1725.890 2181.489 0.00000000 8(2,-2) 6246.955 5952.357 0.07521060 8(2,+0) 6246.955 6046.151 0.07639573 8(2,+2) 6246.955 5952.357 0.07521060 9(2,-2) 2951.861 3285.183 0.26868985 9(2,+0) 2951.861 3289.939 0.26907888 9(2,+2) 2951.861 3285.183 0.26868985 10(2,-2) 2104.289 2590.644 0.01985297 10(2,+0) 2104.289 2608.593 0.01999051 10(2,+2) 2104.289 2590.644 0.01985297 11(2,-2) 1744.121 2018.588 0.14907969 11(2,+0) 1744.121 2048.604 0.15129647 11(2,+2) 1744.121 2018.588 0.14907969 12(2,-2) 6393.214 6115.175 0.23306808 12(2,+0) 6393.214 6093.154 0.23222877 12(2,+2) 6393.214 6115.175 0.23306808 13(2,-2) 2427.153 2693.874 0.04197852 13(2,+0) 2427.153 2696.810 0.04202428 13(2,+2) 2427.153 2693.874 0.04197852 14(2,-2) 1488.803 2366.181 0.09490226 14(2,+0) 1488.803 2381.286 0.09550808 14(2,+2) 1488.803 2366.181 0.09490226 Combination Bands ----------------- Mode(n,l) Mode(n,l) E(harm) E(anharm) I(anharm) 2(1,+0) 1(1,+0) 4649.717 4659.506 0.00000000 3(1,+0) 1(1,+0) 4335.444 4292.472 0.00000000 3(1,+0) 2(1,+0) 2725.482 2918.153 0.00000000 4(1,+0) 1(1,+0) 4280.823 4422.654 0.00000000 4(1,+0) 2(1,+0) 2670.861 3060.277 0.00000000 4(1,+0) 3(1,+0) 2356.588 2682.537 0.00000000 5(1,+0) 1(1,+0) 4219.987 4331.767 0.00000000 5(1,+0) 2(1,+0) 2610.026 2965.552 0.00000001 5(1,+0) 3(1,+0) 2295.752 2585.953 0.00000000 5(1,+0) 4(1,+0) 2241.131 2733.218 0.26292530 6(1,+0) 1(1,+0) 6348.321 6071.738 0.15545474 6(1,+0) 2(1,+0) 4738.359 4724.376 0.79830242 6(1,+0) 3(1,+0) 4424.086 4353.114 0.00543192 6(1,+0) 4(1,+0) 4369.465 4483.165 0.00000000 6(1,+0) 5(1,+0) 4308.629 4389.659 0.00000000 7(1,+0) 1(1,+0) 3992.785 4107.125 0.16544537 7(1,+0) 2(1,+0) 2382.823 2737.623 0.38499148 7(1,+0) 3(1,+0) 2068.550 2361.361 0.09884190 7(1,+0) 4(1,+0) 2013.928 2515.506 0.00000007 7(1,+0) 5(1,+0) 1953.093 2419.903 0.00000000 7(1,+0) 6(1,+0) 4081.427 4166.651 0.00000000 8(1,-1) 1(1,+0) 6253.317 6000.649 0.16605162 8(1,+1) 1(1,+0) 6253.317 6000.649 0.16605162 8(1,-1) 2(1,+0) 4643.355 4649.190 0.09573316 8(1,+1) 2(1,+0) 4643.355 4649.190 0.09573316 8(1,-1) 3(1,+0) 4329.082 4282.155 0.10377300 8(1,+1) 3(1,+0) 4329.082 4282.155 0.10377300 8(1,-1) 4(1,+0) 4274.461 4412.621 0.00000000 8(1,+1) 4(1,+0) 4274.461 4412.621 0.00000000 8(1,-1) 5(1,+0) 4213.625 4322.231 0.03162812 8(1,+1) 5(1,+0) 4213.625 4322.231 0.03162812 8(1,-1) 6(1,+0) 6341.959 6060.355 0.00000001 8(1,+1) 6(1,+0) 6341.959 6060.355 0.00000001 8(1,-1) 7(1,+0) 3986.423 4096.774 0.00000002 8(1,+1) 7(1,+0) 3986.423 4096.774 0.00000002 9(1,-1) 1(1,+0) 4605.770 4668.359 0.02517239 9(1,+1) 1(1,+0) 4605.770 4668.359 0.02517239 9(1,-1) 2(1,+0) 2995.808 3305.472 0.03629195 9(1,+1) 2(1,+0) 2995.808 3305.472 0.03629195 9(1,-1) 3(1,+0) 2681.535 2920.249 0.09232409 9(1,+1) 3(1,+0) 2681.535 2920.249 0.09232409 9(1,-1) 4(1,+0) 2626.914 3062.156 0.00000000 9(1,+1) 4(1,+0) 2626.914 3062.156 0.00000000 9(1,-1) 5(1,+0) 2566.079 2968.093 0.10918062 9(1,+1) 5(1,+0) 2566.079 2968.093 0.10918062 9(1,-1) 6(1,+0) 4694.412 4722.124 0.00000001 9(1,+1) 6(1,+0) 4694.412 4722.124 0.00000001 9(1,-1) 7(1,+0) 2338.876 2741.037 0.00000005 9(1,+1) 7(1,+0) 2338.876 2741.037 0.00000005 9(1,-1) 8(1,-1) 4599.408 4644.147 0.05547403 9(1,-1) 8(1,+1) 4599.408 4661.696 0.05568365 9(1,+1) 8(1,-1) 4599.408 4672.430 0.05581186 9(1,+1) 8(1,+1) 4599.408 4644.147 0.05547403 10(1,-1) 1(1,+0) 4181.984 4319.031 0.01186293 10(1,+1) 1(1,+0) 4181.984 4319.031 0.01186293 10(1,-1) 2(1,+0) 2572.022 2948.388 0.18377578 10(1,+1) 2(1,+0) 2572.022 2948.388 0.18377578 10(1,-1) 3(1,+0) 2257.749 2573.276 0.07282996 10(1,+1) 3(1,+0) 2257.749 2573.276 0.07282996 10(1,-1) 4(1,+0) 2203.128 2716.304 0.00000000 10(1,+1) 4(1,+0) 2203.128 2716.304 0.00000000 10(1,-1) 5(1,+0) 2142.293 2622.785 3.51425957 10(1,+1) 5(1,+0) 2142.293 2622.785 3.51425957 10(1,-1) 6(1,+0) 4270.626 4375.977 0.00000000 10(1,+1) 6(1,+0) 4270.626 4375.977 0.00000000 10(1,-1) 7(1,+0) 1915.090 2408.290 0.00000000 10(1,+1) 7(1,+0) 1915.090 2408.290 0.00000000 10(1,-1) 8(1,-1) 4175.622 4303.235 0.02352199 10(1,-1) 8(1,+1) 4175.622 4327.879 0.02365671 10(1,+1) 8(1,-1) 4175.622 4314.051 0.02358112 10(1,+1) 8(1,+1) 4175.622 4303.235 0.02352199 10(1,-1) 9(1,-1) 2528.075 2960.786 0.04889258 10(1,-1) 9(1,+1) 2528.075 2974.189 0.04911391 10(1,+1) 9(1,-1) 2528.075 2943.937 0.04861434 10(1,+1) 9(1,+1) 2528.075 2960.786 0.04889258 11(1,-1) 1(1,+0) 4001.900 4039.441 0.14663048 11(1,+1) 1(1,+0) 4001.900 4039.441 0.14663048 11(1,-1) 2(1,+0) 2391.938 2666.730 0.00449678 11(1,+1) 2(1,+0) 2391.938 2666.730 0.00449678 11(1,-1) 3(1,+0) 2077.665 2278.776 0.01051588 11(1,+1) 3(1,+0) 2077.665 2278.776 0.01051588 11(1,-1) 4(1,+0) 2023.044 2438.215 0.00000000 11(1,+1) 4(1,+0) 2023.044 2438.215 0.00000000 11(1,-1) 5(1,+0) 1962.208 2340.755 0.22592016 11(1,+1) 5(1,+0) 1962.208 2340.755 0.22592016 11(1,-1) 6(1,+0) 4090.542 4099.663 0.00000000 11(1,+1) 6(1,+0) 4090.542 4099.663 0.00000000 11(1,-1) 7(1,+0) 1735.006 2116.186 0.00000000 11(1,+1) 7(1,+0) 1735.006 2116.186 0.00000000 11(1,-1) 8(1,-1) 3995.538 4033.724 0.11983961 11(1,-1) 8(1,+1) 3995.538 4041.370 0.12006676 11(1,+1) 8(1,-1) 3995.538 4026.099 0.11961305 11(1,+1) 8(1,+1) 3995.538 4033.724 0.11983961 11(1,-1) 9(1,-1) 2347.991 2680.804 0.03685802 11(1,-1) 9(1,+1) 2347.991 2697.143 0.03708266 11(1,+1) 9(1,-1) 2347.991 2664.779 0.03663770 11(1,+1) 9(1,+1) 2347.991 2680.804 0.03685802 11(1,-1) 10(1,-1) 1924.205 2327.645 0.95234071 11(1,-1) 10(1,+1) 1924.205 2317.181 0.94805937 11(1,+1) 10(1,-1) 1924.205 2334.040 0.95495719 11(1,+1) 10(1,+1) 1924.205 2327.645 0.95234071 12(1,-1) 1(1,+0) 6326.446 6053.562 0.00000000 12(1,+1) 1(1,+0) 6326.446 6053.562 0.00000000 12(1,-1) 2(1,+0) 4716.485 4708.703 0.00000000 12(1,+1) 2(1,+0) 4716.485 4708.703 0.00000000 12(1,-1) 3(1,+0) 4402.211 4336.817 0.00000000 12(1,+1) 3(1,+0) 4402.211 4336.817 0.00000000 12(1,-1) 4(1,+0) 4347.590 4467.416 0.00677279 12(1,+1) 4(1,+0) 4347.590 4467.416 0.00677279 12(1,-1) 5(1,+0) 4286.755 4373.223 0.00000000 12(1,+1) 5(1,+0) 4286.755 4373.223 0.00000000 12(1,-1) 6(1,+0) 6415.088 6110.357 1.48942034 12(1,+1) 6(1,+0) 6415.088 6110.357 1.48942034 12(1,-1) 7(1,+0) 4059.552 4149.846 0.06397443 12(1,+1) 7(1,+0) 4059.552 4149.846 0.06397443 12(1,-1) 8(1,-1) 6320.084 6044.567 0.00000000 12(1,-1) 8(1,+1) 6320.084 6005.053 0.00000000 12(1,+1) 8(1,-1) 6320.084 6084.425 0.00000000 12(1,+1) 8(1,+1) 6320.084 6044.567 0.00000000 12(1,-1) 9(1,-1) 4672.538 4707.562 0.00000000 12(1,-1) 9(1,+1) 4672.538 4697.270 0.00000000 12(1,+1) 9(1,-1) 4672.538 4718.999 0.00000000 12(1,+1) 9(1,+1) 4672.538 4707.562 0.00000000 12(1,-1) 10(1,-1) 4248.752 4359.537 0.00000000 12(1,-1) 10(1,+1) 4248.752 4356.703 0.00000000 12(1,+1) 10(1,-1) 4248.752 4362.311 0.00000000 12(1,+1) 10(1,+1) 4248.752 4359.537 0.00000000 12(1,-1) 11(1,-1) 4068.667 4084.266 0.00000000 12(1,-1) 11(1,+1) 4068.667 4081.544 0.00000000 12(1,+1) 11(1,-1) 4068.667 4086.943 0.00000000 12(1,+1) 11(1,+1) 4068.667 4084.266 0.00000000 13(1,-1) 1(1,+0) 4343.416 4366.069 0.00000000 13(1,+1) 1(1,+0) 4343.416 4366.069 0.00000000 13(1,-1) 2(1,+0) 2733.454 2994.575 0.00000000 13(1,+1) 2(1,+0) 2733.454 2994.575 0.00000000 13(1,-1) 3(1,+0) 2419.181 2617.996 0.00000000 13(1,+1) 3(1,+0) 2419.181 2617.996 0.00000000 13(1,-1) 4(1,+0) 2364.559 2763.185 0.01236962 13(1,+1) 4(1,+0) 2364.559 2763.185 0.01236962 13(1,-1) 5(1,+0) 2303.724 2668.931 0.00000000 13(1,+1) 5(1,+0) 2303.724 2668.931 0.00000000 13(1,-1) 6(1,+0) 4432.058 4426.586 0.33862644 13(1,+1) 6(1,+0) 4432.058 4426.586 0.33862644 13(1,-1) 7(1,+0) 2076.521 2442.939 0.00827839 13(1,+1) 7(1,+0) 2076.521 2442.939 0.00827839 13(1,-1) 8(1,-1) 4337.054 4359.142 0.00000000 13(1,-1) 8(1,+1) 4337.054 4353.345 0.00000000 13(1,+1) 8(1,-1) 4337.054 4365.144 0.00000000 13(1,+1) 8(1,+1) 4337.054 4359.142 0.00000000 13(1,-1) 9(1,-1) 2689.507 3003.204 0.00000000 13(1,-1) 9(1,+1) 2689.507 3017.010 0.00000000 13(1,+1) 9(1,-1) 2689.507 2988.479 0.00000000 13(1,+1) 9(1,+1) 2689.507 3003.204 0.00000000 13(1,-1) 10(1,-1) 2265.721 2652.646 0.00000000 13(1,-1) 10(1,+1) 2265.721 2652.028 0.00000000 13(1,+1) 10(1,-1) 2265.721 2654.850 0.00000000 13(1,+1) 10(1,+1) 2265.721 2652.646 0.00000000 13(1,-1) 11(1,-1) 2085.637 2369.944 0.00000000 13(1,-1) 11(1,+1) 2085.637 2369.865 0.00000000 13(1,+1) 11(1,-1) 2085.637 2374.012 0.00000000 13(1,+1) 11(1,+1) 2085.637 2369.944 0.00000000 13(1,-1) 12(1,-1) 4410.183 4408.436 0.14265517 13(1,-1) 12(1,+1) 4410.183 4412.550 0.14278830 13(1,+1) 12(1,-1) 4410.183 4403.355 0.14249076 13(1,+1) 12(1,+1) 4410.183 4408.436 0.14265517 14(1,-1) 1(1,+0) 3874.241 4186.490 0.00000000 14(1,+1) 1(1,+0) 3874.241 4186.490 0.00000000 14(1,-1) 2(1,+0) 2264.279 2856.785 0.00000000 14(1,+1) 2(1,+0) 2264.279 2856.785 0.00000000 14(1,-1) 3(1,+0) 1950.006 2453.119 0.00000000 14(1,+1) 3(1,+0) 1950.006 2453.119 0.00000000 14(1,-1) 4(1,+0) 1895.385 2610.004 0.21096724 14(1,+1) 4(1,+0) 1895.385 2610.004 0.21096724 14(1,-1) 5(1,+0) 1834.550 2515.168 0.00000000 14(1,+1) 5(1,+0) 1834.550 2515.168 0.00000000 14(1,-1) 6(1,+0) 3962.883 4245.933 0.04446580 14(1,+1) 6(1,+0) 3962.883 4245.933 0.04446580 14(1,-1) 7(1,+0) 1607.347 2298.863 0.22093667 14(1,+1) 7(1,+0) 1607.347 2298.863 0.22093667 14(1,-1) 8(1,-1) 3867.879 4181.435 0.00000000 14(1,-1) 8(1,+1) 3867.879 4171.704 0.00000000 14(1,+1) 8(1,-1) 3867.879 4192.780 0.00000000 14(1,+1) 8(1,+1) 3867.879 4181.435 0.00000000 14(1,-1) 9(1,-1) 2220.332 2846.158 0.00000000 14(1,-1) 9(1,+1) 2220.332 2816.107 0.00000000 14(1,+1) 9(1,-1) 2220.332 2856.633 0.00000000 14(1,+1) 9(1,+1) 2220.332 2846.158 0.00000000 14(1,-1) 10(1,-1) 1796.546 2501.511 0.00000000 14(1,-1) 10(1,+1) 1796.546 2498.871 0.00000000 14(1,+1) 10(1,-1) 1796.546 2503.848 0.00000000 14(1,+1) 10(1,+1) 1796.546 2501.511 0.00000000 14(1,-1) 11(1,-1) 1616.462 2219.828 0.00000000 14(1,-1) 11(1,+1) 1616.462 2224.755 0.00000000 14(1,+1) 11(1,-1) 1616.462 2205.733 0.00000000 14(1,+1) 11(1,+1) 1616.462 2219.828 0.00000000 14(1,-1) 12(1,-1) 3941.009 4225.170 0.10193277 14(1,-1) 12(1,+1) 3941.009 4214.375 0.10167235 14(1,+1) 12(1,-1) 3941.009 4235.742 0.10218783 14(1,+1) 12(1,+1) 3941.009 4225.170 0.10193277 14(1,-1) 13(1,-1) 1957.978 2532.246 0.00001953 14(1,-1) 13(1,+1) 1957.978 2539.800 0.00001958 14(1,+1) 13(1,-1) 1957.978 2532.101 0.00001952 14(1,+1) 13(1,+1) 1957.978 2532.246 0.00001953 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n,l) E(harm) E(anharm) DS(harm) DS(anharm) 1(1,+0) 3129.839 3020.580 0.00000001 1891.39257199 2(1,+0) 1519.878 1642.956 0.00000000 16.91305706 3(1,+0) 1205.604 1269.588 0.00000000 0.07082483 4(1,+0) 1150.983 1395.894 0.00000000 0.00000000 5(1,+0) 1090.148 1304.620 0.00000000 1.20438384 6(1,+0) 3218.481 3085.880 38.81852160 42.55840798 7(1,+0) 862.945 1081.799 2.76853349 2.68383287 8(1,-1) 3123.477 3006.500 32.98223749 33.76084445 8(1,+1) 3123.477 3006.500 32.98223749 33.76084445 9(1,-1) 1475.931 1641.192 2.27341849 0.05599084 9(1,+1) 1475.931 1641.192 2.27341849 0.05599084 10(1,-1) 1052.145 1288.944 38.12786400 133.98965555 10(1,+1) 1052.145 1288.944 38.12786400 133.98965555 11(1,-1) 872.060 1015.108 89.15781584 18.95927162 11(1,+1) 872.060 1015.108 89.15781584 18.95927162 12(1,-1) 3196.607 3068.636 0.00000000 0.00004786 12(1,+1) 3196.607 3068.636 0.00000000 0.00004786 13(1,-1) 1213.576 1343.558 0.00000000 0.00000000 13(1,+1) 1213.576 1343.558 0.00000000 0.00000000 14(1,-1) 744.402 1156.459 0.00000000 0.00000025 14(1,+1) 744.402 1156.459 0.00000000 0.00000025 Overtones --------- Mode(n,l) E(harm) E(anharm) DS(anharm) 1(2,+0) 6259.679 6030.165 0.00000000 2(2,+0) 3039.755 3295.313 0.00000000 3(2,+0) 2411.209 2535.024 0.00000000 4(2,+0) 2301.966 2809.068 0.00000025 5(2,+0) 2180.296 2623.349 0.00000025 6(2,+0) 6436.963 6149.635 0.00000000 7(2,+0) 1725.890 2181.489 0.00000000 8(2,-2) 6246.955 5952.357 0.05040777 8(2,+0) 6246.955 6046.151 0.05040777 8(2,+2) 6246.955 5952.357 0.05040777 9(2,-2) 2951.861 3285.183 0.32628654 9(2,+0) 2951.861 3289.939 0.32628654 9(2,+2) 2951.861 3285.183 0.32628654 10(2,-2) 2104.289 2590.644 0.03057208 10(2,+0) 2104.289 2608.593 0.03057208 10(2,+2) 2104.289 2590.644 0.03057208 11(2,-2) 1744.121 2018.588 0.29463082 11(2,+0) 1744.121 2048.604 0.29463082 11(2,+2) 1744.121 2018.588 0.29463082 12(2,-2) 6393.214 6115.175 0.15204820 12(2,+0) 6393.214 6093.154 0.15204820 12(2,+2) 6393.214 6115.175 0.15204820 13(2,-2) 2427.153 2693.874 0.06216663 13(2,+0) 2427.153 2696.810 0.06216663 13(2,+2) 2427.153 2693.874 0.06216663 14(2,-2) 1488.803 2366.181 0.16000589 14(2,+0) 1488.803 2381.286 0.16000589 14(2,+2) 1488.803 2366.181 0.16000589 Combination Bands ----------------- Mode(n,l) Mode(n,l) E(harm) E(anharm) DS(anharm) 2(1,+0) 1(1,+0) 4649.717 4659.506 0.00000000 3(1,+0) 1(1,+0) 4335.444 4292.472 0.00000000 3(1,+0) 2(1,+0) 2725.482 2918.153 0.00000000 4(1,+0) 1(1,+0) 4280.823 4422.654 0.00000000 4(1,+0) 2(1,+0) 2670.861 3060.277 0.00000000 4(1,+0) 3(1,+0) 2356.588 2682.537 0.00000000 5(1,+0) 1(1,+0) 4219.987 4331.767 0.00000000 5(1,+0) 2(1,+0) 2610.026 2965.552 0.00000001 5(1,+0) 3(1,+0) 2295.752 2585.953 0.00000001 5(1,+0) 4(1,+0) 2241.131 2733.218 0.38376514 6(1,+0) 1(1,+0) 6348.321 6071.738 0.10214059 6(1,+0) 2(1,+0) 4738.359 4724.376 0.67410947 6(1,+0) 3(1,+0) 4424.086 4353.114 0.00497806 6(1,+0) 4(1,+0) 4369.465 4483.165 0.00000000 6(1,+0) 5(1,+0) 4308.629 4389.659 0.00000000 7(1,+0) 1(1,+0) 3992.785 4107.125 0.16070305 7(1,+0) 2(1,+0) 2382.823 2737.623 0.56102852 7(1,+0) 3(1,+0) 2068.550 2361.361 0.16698835 7(1,+0) 4(1,+0) 2013.928 2515.506 0.00000010 7(1,+0) 5(1,+0) 1953.093 2419.903 0.00000000 7(1,+0) 6(1,+0) 4081.427 4166.651 0.00000000 8(1,-1) 1(1,+0) 6253.317 6000.649 0.11039574 8(1,+1) 1(1,+0) 6253.317 6000.649 0.11039574 8(1,-1) 2(1,+0) 4643.355 4649.190 0.08214714 8(1,+1) 2(1,+0) 4643.355 4649.190 0.08214714 8(1,-1) 3(1,+0) 4329.082 4282.155 0.09667838 8(1,+1) 3(1,+0) 4329.082 4282.155 0.09667838 8(1,-1) 4(1,+0) 4274.461 4412.621 0.00000000 8(1,+1) 4(1,+0) 4274.461 4412.621 0.00000000 8(1,-1) 5(1,+0) 4213.625 4322.231 0.02919260 8(1,+1) 5(1,+0) 4213.625 4322.231 0.02919260 8(1,-1) 6(1,+0) 6341.959 6060.355 0.00000000 8(1,+1) 6(1,+0) 6341.959 6060.355 0.00000000 8(1,-1) 7(1,+0) 3986.423 4096.774 0.00000002 8(1,+1) 7(1,+0) 3986.423 4096.774 0.00000002 9(1,-1) 1(1,+0) 4605.770 4668.359 0.02151134 9(1,+1) 1(1,+0) 4605.770 4668.359 0.02151134 9(1,-1) 2(1,+0) 2995.808 3305.472 0.04380102 9(1,+1) 2(1,+0) 2995.808 3305.472 0.04380102 9(1,-1) 3(1,+0) 2681.535 2920.249 0.12612538 9(1,+1) 3(1,+0) 2681.535 2920.249 0.12612538 9(1,-1) 4(1,+0) 2626.914 3062.156 0.00000000 9(1,+1) 4(1,+0) 2626.914 3062.156 0.00000000 9(1,-1) 5(1,+0) 2566.079 2968.093 0.14674911 9(1,+1) 5(1,+0) 2566.079 2968.093 0.14674911 9(1,-1) 6(1,+0) 4694.412 4722.124 0.00000001 9(1,+1) 6(1,+0) 4694.412 4722.124 0.00000001 9(1,-1) 7(1,+0) 2338.876 2741.037 0.00000008 9(1,+1) 7(1,+0) 2338.876 2741.037 0.00000008 9(1,-1) 8(1,-1) 4599.408 4644.147 0.04765310 9(1,-1) 8(1,+1) 4599.408 4661.696 0.04765310 9(1,+1) 8(1,-1) 4599.408 4672.430 0.04765310 9(1,+1) 8(1,+1) 4599.408 4644.147 0.04765310 10(1,-1) 1(1,+0) 4181.984 4319.031 0.01095754 10(1,+1) 1(1,+0) 4181.984 4319.031 0.01095754 10(1,-1) 2(1,+0) 2572.022 2948.388 0.24866295 10(1,+1) 2(1,+0) 2572.022 2948.388 0.24866295 10(1,-1) 3(1,+0) 2257.749 2573.276 0.11290964 10(1,+1) 3(1,+0) 2257.749 2573.276 0.11290964 10(1,-1) 4(1,+0) 2203.128 2716.304 0.00000000 10(1,+1) 4(1,+0) 2203.128 2716.304 0.00000000 10(1,-1) 5(1,+0) 2142.293 2622.785 5.34537892 10(1,+1) 5(1,+0) 2142.293 2622.785 5.34537892 10(1,-1) 6(1,+0) 4270.626 4375.977 0.00000000 10(1,+1) 6(1,+0) 4270.626 4375.977 0.00000000 10(1,-1) 7(1,+0) 1915.090 2408.290 0.00000000 10(1,+1) 7(1,+0) 1915.090 2408.290 0.00000000 10(1,-1) 8(1,-1) 4175.622 4303.235 0.02180653 10(1,-1) 8(1,+1) 4175.622 4327.879 0.02180653 10(1,+1) 8(1,-1) 4175.622 4314.051 0.02180653 10(1,+1) 8(1,+1) 4175.622 4303.235 0.02180653 10(1,-1) 9(1,-1) 2528.075 2960.786 0.06587845 10(1,-1) 9(1,+1) 2528.075 2974.189 0.06587845 10(1,+1) 9(1,-1) 2528.075 2943.937 0.06587845 10(1,+1) 9(1,+1) 2528.075 2960.786 0.06587845 11(1,-1) 1(1,+0) 4001.900 4039.441 0.14481393 11(1,+1) 1(1,+0) 4001.900 4039.441 0.14481393 11(1,-1) 2(1,+0) 2391.938 2666.730 0.00672713 11(1,+1) 2(1,+0) 2391.938 2666.730 0.00672713 11(1,-1) 3(1,+0) 2077.665 2278.776 0.01840989 11(1,+1) 3(1,+0) 2077.665 2278.776 0.01840989 11(1,-1) 4(1,+0) 2023.044 2438.215 0.00000000 11(1,+1) 4(1,+0) 2023.044 2438.215 0.00000000 11(1,-1) 5(1,+0) 1962.208 2340.755 0.38504043 11(1,+1) 5(1,+0) 1962.208 2340.755 0.38504043 11(1,-1) 6(1,+0) 4090.542 4099.663 0.00000000 11(1,+1) 6(1,+0) 4090.542 4099.663 0.00000000 11(1,-1) 7(1,+0) 1735.006 2116.186 0.00000000 11(1,+1) 7(1,+0) 1735.006 2116.186 0.00000000 11(1,-1) 8(1,-1) 3995.538 4033.724 0.11852271 11(1,-1) 8(1,+1) 3995.538 4041.370 0.11852271 11(1,+1) 8(1,-1) 3995.538 4026.099 0.11852271 11(1,+1) 8(1,+1) 3995.538 4033.724 0.11852271 11(1,-1) 9(1,-1) 2347.991 2680.804 0.05484971 11(1,-1) 9(1,+1) 2347.991 2697.143 0.05484971 11(1,+1) 9(1,-1) 2347.991 2664.779 0.05484971 11(1,+1) 9(1,+1) 2347.991 2680.804 0.05484971 11(1,-1) 10(1,-1) 1924.205 2327.645 1.63223630 11(1,-1) 10(1,+1) 1924.205 2317.181 1.63223630 11(1,+1) 10(1,-1) 1924.205 2334.040 1.63223630 11(1,+1) 10(1,+1) 1924.205 2327.645 1.63223630 12(1,-1) 1(1,+0) 6326.446 6053.562 0.00000000 12(1,+1) 1(1,+0) 6326.446 6053.562 0.00000000 12(1,-1) 2(1,+0) 4716.485 4708.703 0.00000000 12(1,+1) 2(1,+0) 4716.485 4708.703 0.00000000 12(1,-1) 3(1,+0) 4402.211 4336.817 0.00000000 12(1,+1) 3(1,+0) 4402.211 4336.817 0.00000000 12(1,-1) 4(1,+0) 4347.590 4467.416 0.00604809 12(1,+1) 4(1,+0) 4347.590 4467.416 0.00604809 12(1,-1) 5(1,+0) 4286.755 4373.223 0.00000000 12(1,+1) 5(1,+0) 4286.755 4373.223 0.00000000 12(1,-1) 6(1,+0) 6415.088 6110.357 0.97242940 12(1,+1) 6(1,+0) 6415.088 6110.357 0.97242940 12(1,-1) 7(1,+0) 4059.552 4149.846 0.06150095 12(1,+1) 7(1,+0) 4059.552 4149.846 0.06150095 12(1,-1) 8(1,-1) 6320.084 6044.567 0.00000000 12(1,-1) 8(1,+1) 6320.084 6005.053 0.00000000 12(1,+1) 8(1,-1) 6320.084 6084.425 0.00000000 12(1,+1) 8(1,+1) 6320.084 6044.567 0.00000000 12(1,-1) 9(1,-1) 4672.538 4707.562 0.00000000 12(1,-1) 9(1,+1) 4672.538 4697.270 0.00000000 12(1,+1) 9(1,-1) 4672.538 4718.999 0.00000000 12(1,+1) 9(1,+1) 4672.538 4707.562 0.00000000 12(1,-1) 10(1,-1) 4248.752 4359.537 0.00000000 12(1,-1) 10(1,+1) 4248.752 4356.703 0.00000000 12(1,+1) 10(1,-1) 4248.752 4362.311 0.00000000 12(1,+1) 10(1,+1) 4248.752 4359.537 0.00000000 12(1,-1) 11(1,-1) 4068.667 4084.266 0.00000000 12(1,-1) 11(1,+1) 4068.667 4081.544 0.00000000 12(1,+1) 11(1,-1) 4068.667 4086.943 0.00000000 12(1,+1) 11(1,+1) 4068.667 4084.266 0.00000000 13(1,-1) 1(1,+0) 4343.416 4366.069 0.00000000 13(1,+1) 1(1,+0) 4343.416 4366.069 0.00000000 13(1,-1) 2(1,+0) 2733.454 2994.575 0.00000000 13(1,+1) 2(1,+0) 2733.454 2994.575 0.00000000 13(1,-1) 3(1,+0) 2419.181 2617.996 0.00000000 13(1,+1) 3(1,+0) 2419.181 2617.996 0.00000000 13(1,-1) 4(1,+0) 2364.559 2763.185 0.01785887 13(1,+1) 4(1,+0) 2364.559 2763.185 0.01785887 13(1,-1) 5(1,+0) 2303.724 2668.931 0.00000001 13(1,+1) 5(1,+0) 2303.724 2668.931 0.00000001 13(1,-1) 6(1,+0) 4432.058 4426.586 0.30518232 13(1,+1) 6(1,+0) 4432.058 4426.586 0.30518232 13(1,-1) 7(1,+0) 2076.521 2442.939 0.01351888 13(1,+1) 7(1,+0) 2076.521 2442.939 0.01351888 13(1,-1) 8(1,-1) 4337.054 4359.142 0.00000000 13(1,-1) 8(1,+1) 4337.054 4353.345 0.00000000 13(1,+1) 8(1,-1) 4337.054 4365.144 0.00000000 13(1,+1) 8(1,+1) 4337.054 4359.142 0.00000000 13(1,-1) 9(1,-1) 2689.507 3003.204 0.00000000 13(1,-1) 9(1,+1) 2689.507 3017.010 0.00000000 13(1,+1) 9(1,-1) 2689.507 2988.479 0.00000000 13(1,+1) 9(1,+1) 2689.507 3003.204 0.00000000 13(1,-1) 10(1,-1) 2265.721 2652.646 0.00000000 13(1,-1) 10(1,+1) 2265.721 2652.028 0.00000000 13(1,+1) 10(1,-1) 2265.721 2654.850 0.00000000 13(1,+1) 10(1,+1) 2265.721 2652.646 0.00000000 13(1,-1) 11(1,-1) 2085.637 2369.944 0.00000000 13(1,-1) 11(1,+1) 2085.637 2369.865 0.00000000 13(1,+1) 11(1,-1) 2085.637 2374.012 0.00000000 13(1,+1) 11(1,+1) 2085.637 2369.944 0.00000000 13(1,-1) 12(1,-1) 4410.183 4408.436 0.12909528 13(1,-1) 12(1,+1) 4410.183 4412.550 0.12909528 13(1,+1) 12(1,-1) 4410.183 4403.355 0.12909528 13(1,+1) 12(1,+1) 4410.183 4408.436 0.12909528 14(1,-1) 1(1,+0) 3874.241 4186.490 0.00000000 14(1,+1) 1(1,+0) 3874.241 4186.490 0.00000000 14(1,-1) 2(1,+0) 2264.279 2856.785 0.00000000 14(1,+1) 2(1,+0) 2264.279 2856.785 0.00000000 14(1,-1) 3(1,+0) 1950.006 2453.119 0.00000000 14(1,+1) 3(1,+0) 1950.006 2453.119 0.00000000 14(1,-1) 4(1,+0) 1895.385 2610.004 0.32246403 14(1,+1) 4(1,+0) 1895.385 2610.004 0.32246403 14(1,-1) 5(1,+0) 1834.550 2515.168 0.00000000 14(1,+1) 5(1,+0) 1834.550 2515.168 0.00000000 14(1,-1) 6(1,+0) 3962.883 4245.933 0.04177922 14(1,+1) 6(1,+0) 3962.883 4245.933 0.04177922 14(1,-1) 7(1,+0) 1607.347 2298.863 0.38340883 14(1,+1) 7(1,+0) 1607.347 2298.863 0.38340883 14(1,-1) 8(1,-1) 3867.879 4181.435 0.00000000 14(1,-1) 8(1,+1) 3867.879 4171.704 0.00000000 14(1,+1) 8(1,-1) 3867.879 4192.780 0.00000000 14(1,+1) 8(1,+1) 3867.879 4181.435 0.00000000 14(1,-1) 9(1,-1) 2220.332 2846.158 0.00000000 14(1,-1) 9(1,+1) 2220.332 2816.107 0.00000000 14(1,+1) 9(1,-1) 2220.332 2856.633 0.00000000 14(1,+1) 9(1,+1) 2220.332 2846.158 0.00000000 14(1,-1) 10(1,-1) 1796.546 2501.511 0.00000000 14(1,-1) 10(1,+1) 1796.546 2498.871 0.00000000 14(1,+1) 10(1,-1) 1796.546 2503.848 0.00000000 14(1,+1) 10(1,+1) 1796.546 2501.511 0.00000000 14(1,-1) 11(1,-1) 1616.462 2219.828 0.00000000 14(1,-1) 11(1,+1) 1616.462 2224.755 0.00000000 14(1,+1) 11(1,-1) 1616.462 2205.733 0.00000000 14(1,+1) 11(1,+1) 1616.462 2219.828 0.00000000 14(1,-1) 12(1,-1) 3941.009 4225.170 0.09624476 14(1,-1) 12(1,+1) 3941.009 4214.375 0.09624476 14(1,+1) 12(1,-1) 3941.009 4235.742 0.09624476 14(1,+1) 12(1,+1) 3941.009 4225.170 0.09624476 14(1,-1) 13(1,-1) 1957.978 2532.246 0.00003076 14(1,-1) 13(1,+1) 1957.978 2539.800 0.00003076 14(1,+1) 13(1,-1) 1957.978 2532.101 0.00003076 14(1,+1) 13(1,+1) 1957.978 2532.246 0.00003076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000034 RMS 0.000000017 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 --- 0.01599 0.01599 0.02776 0.03122 0.03380 Eigenvalues --- 0.03380 0.05899 0.05899 0.06357 0.08370 Eigenvalues --- 0.16282 0.16282 0.25460 0.25460 0.26675 Eigenvalues --- 0.35055 0.35055 0.35366 0.35699 0.35731 Eigenvalues --- 0.35731 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.63D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R2 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R3 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R4 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R5 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R6 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R7 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R8 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R9 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A3 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A4 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A5 1.99388 -0.00000 0.00000 -0.00000 -0.00000 1.99388 A6 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A7 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A8 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A9 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A10 1.99388 -0.00000 0.00000 -0.00000 -0.00000 1.99388 A11 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A12 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A13 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A14 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A15 1.99388 -0.00000 0.00000 -0.00000 -0.00000 1.99388 D1 -2.51637 0.00000 0.00000 0.00000 0.00000 -2.51637 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.51637 -0.00000 0.00000 -0.00000 -0.00000 2.51637 D5 2.51637 -0.00000 0.00000 -0.00000 -0.00000 2.51637 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -2.51637 0.00000 0.00000 0.00000 0.00000 -2.51637 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.51637 -0.00000 0.00000 -0.00000 -0.00000 2.51637 D11 -2.51637 0.00000 0.00000 0.00000 0.00000 -2.51637 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-6.604173D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5065 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0825 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0825 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5065 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0825 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0825 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0825 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.0435 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.0435 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.0435 -DE/DX = 0.0 ! ! A4 A(3,1,9) 118.0435 -DE/DX = 0.0 ! ! A5 A(8,1,9) 114.2411 -DE/DX = 0.0 ! ! A6 A(1,2,6) 118.0435 -DE/DX = 0.0 ! ! A7 A(1,2,7) 118.0435 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.0435 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0435 -DE/DX = 0.0 ! ! A10 A(6,2,7) 114.2411 -DE/DX = 0.0 ! ! A11 A(1,3,4) 118.0435 -DE/DX = 0.0 ! ! A12 A(1,3,5) 118.0435 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.0435 -DE/DX = 0.0 ! ! A14 A(2,3,5) 118.0435 -DE/DX = 0.0 ! ! A15 A(4,3,5) 114.2411 -DE/DX = 0.0 ! ! D1 D(8,1,2,6) -144.1773 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 144.1773 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 144.1773 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) -144.1773 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 144.1773 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -144.1773 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.348971D+02 0.517121D+01 0.575375D+01 aniso 0.435508D+01 0.645356D+00 0.718055D+00 xx 0.363488D+02 0.538634D+01 0.599311D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.319937D+02 0.474097D+01 0.527504D+01 zx -0.162908D-03 -0.241404D-04 -0.268599D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.363486D+02 0.538631D+01 0.599308D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C3H6\ESSELMAN\22-Jul-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C3H6\\0,1\C,0.001096216,0.,0.0018987018\C,0.001096216,0.,1. 5083503792\C,1.3057216382,0.,0.7551245405\H,1.893388351,0.9091100732,0 .7551245405\H,1.893388351,-0.9091100732,0.7551245405\H,-0.2927371404,0 .9091100732,2.0172846814\H,-0.2927371404,-0.9091100732,2.0172846814\H, 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for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 3 hours 59 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 15 minutes 26.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 22 13:22:25 2025.