Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/386/Gau-93333.inp" -scrdir="/scratch/webmo-77271/386/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 93334. 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). 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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 21-Jun-2025 ****************************************** ---------------------------------------------------------------------- #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; -------------------- C3H4O cyclopropanone -------------------- 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 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.52605 B2 1.52605 B3 1.08413 B4 1.08413 B5 1.2988 B6 1.08413 B7 1.08413 A1 60.12586 A2 119.20459 A3 119.20459 A4 149.93707 A5 119.20459 A6 119.20459 D1 106.41125 D2 -106.41125 D3 -180. D4 106.41125 D5 -106.41125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 estimate D2E/DX2 ! ! R2 R(1,3) 1.529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0841 estimate D2E/DX2 ! ! R4 R(1,8) 1.0841 estimate D2E/DX2 ! ! R5 R(2,3) 1.526 estimate D2E/DX2 ! ! R6 R(2,6) 1.2988 estimate D2E/DX2 ! ! R7 R(3,4) 1.0841 estimate D2E/DX2 ! ! R8 R(3,5) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.2046 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.2046 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.2497 estimate D2E/DX2 ! ! A4 A(3,1,8) 117.2497 estimate D2E/DX2 ! ! A5 A(7,1,8) 113.7165 estimate D2E/DX2 ! ! A6 A(1,2,6) 149.9371 estimate D2E/DX2 ! ! A7 A(3,2,6) 149.9371 estimate D2E/DX2 ! ! A8 A(1,3,4) 117.2497 estimate D2E/DX2 ! ! A9 A(1,3,5) 117.2497 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2046 estimate D2E/DX2 ! ! A11 A(2,3,5) 119.2046 estimate D2E/DX2 ! ! A12 A(4,3,5) 113.7165 estimate D2E/DX2 ! ! D1 D(7,1,2,6) -73.5887 estimate D2E/DX2 ! ! D2 D(8,1,2,6) 73.5887 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 140.728 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,3,5) -140.728 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -73.5887 estimate D2E/DX2 ! ! D8 D(6,2,3,5) 73.5887 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 1.526050 3 6 0 1.323271 0.000000 0.765930 4 1 0 1.915131 0.907760 0.734284 5 1 0 1.915131 -0.907760 0.734284 6 8 0 -0.650634 0.000000 2.650128 7 1 0 -0.267362 -0.907760 -0.528977 8 1 0 -0.267362 0.907760 -0.528977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526050 0.000000 3 C 1.528952 1.526050 0.000000 4 H 2.242973 2.262443 1.084126 0.000000 5 H 2.242973 2.262443 1.084126 1.815521 0.000000 6 O 2.728828 1.298798 2.728828 3.328308 3.328308 7 H 1.084126 2.262443 2.242973 3.107285 2.521726 8 H 1.084126 2.262443 2.242973 2.521726 3.107285 6 7 8 6 O 0.000000 7 H 3.328308 0.000000 8 H 3.328308 1.815521 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.764476 -0.919516 2 6 0 -0.000000 0.000000 0.401243 3 6 0 0.000000 0.764476 -0.919516 4 1 0 -0.907760 1.260863 -1.243398 5 1 0 0.907760 1.260863 -1.243398 6 8 0 -0.000000 0.000000 1.700041 7 1 0 0.907760 -1.260863 -1.243398 8 1 0 -0.907760 -1.260863 -1.243398 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2728991 6.5148773 5.3374099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0215418926 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.14D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.925248349 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15075 -10.30397 -10.20951 -10.20927 -1.01852 Alpha occ. eigenvalues -- -0.87367 -0.63802 -0.57369 -0.51067 -0.47661 Alpha occ. eigenvalues -- -0.40519 -0.40249 -0.36544 -0.35547 -0.25443 Alpha virt. eigenvalues -- -0.07195 -0.00337 0.01971 0.03303 0.03584 Alpha virt. eigenvalues -- 0.06273 0.07047 0.07340 0.07474 0.09085 Alpha virt. eigenvalues -- 0.11683 0.13567 0.14475 0.15057 0.16415 Alpha virt. eigenvalues -- 0.18292 0.18936 0.21794 0.23811 0.26581 Alpha virt. eigenvalues -- 0.27061 0.27241 0.30578 0.32573 0.36459 Alpha virt. eigenvalues -- 0.40800 0.40854 0.44111 0.45722 0.52040 Alpha virt. eigenvalues -- 0.52565 0.55571 0.56585 0.58616 0.60946 Alpha virt. eigenvalues -- 0.61352 0.63346 0.65530 0.67826 0.70588 Alpha virt. eigenvalues -- 0.78734 0.89856 0.90477 0.92919 0.93548 Alpha virt. eigenvalues -- 0.95015 0.95978 1.09611 1.09726 1.10456 Alpha virt. eigenvalues -- 1.11988 1.16800 1.16818 1.16901 1.21653 Alpha virt. eigenvalues -- 1.25563 1.29406 1.41051 1.49760 1.57040 Alpha virt. eigenvalues -- 1.61413 1.66355 1.72539 1.77318 1.84442 Alpha virt. eigenvalues -- 1.87570 1.97810 2.12546 2.18219 2.19398 Alpha virt. eigenvalues -- 2.23528 2.24073 2.29936 2.30508 2.37589 Alpha virt. eigenvalues -- 2.47361 2.49445 2.56842 2.73343 2.73357 Alpha virt. eigenvalues -- 2.80222 2.80794 2.84390 2.88877 3.01522 Alpha virt. eigenvalues -- 3.06744 3.14998 3.19833 3.22664 3.29574 Alpha virt. eigenvalues -- 3.36287 3.37905 3.42123 3.43374 3.45210 Alpha virt. eigenvalues -- 3.56427 3.57866 3.67372 3.67662 3.82689 Alpha virt. eigenvalues -- 3.91960 4.09422 4.23587 4.33598 4.78316 Alpha virt. eigenvalues -- 5.02402 5.12835 5.70610 6.76066 6.76586 Alpha virt. eigenvalues -- 7.04418 7.12332 7.22149 23.77298 23.83773 Alpha virt. eigenvalues -- 24.13255 49.92384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078977 0.240461 0.146993 -0.029994 -0.029994 -0.057808 2 C 0.240461 4.868650 0.240461 0.010568 0.010568 0.418473 3 C 0.146993 0.240461 5.078977 0.382208 0.382208 -0.057808 4 H -0.029994 0.010568 0.382208 0.560188 -0.031363 0.002535 5 H -0.029994 0.010568 0.382208 -0.031363 0.560188 0.002535 6 O -0.057808 0.418473 -0.057808 0.002535 0.002535 8.097635 7 H 0.382208 0.010568 -0.029994 0.003512 -0.009417 0.002535 8 H 0.382208 0.010568 -0.029994 -0.009417 0.003512 0.002535 7 8 1 C 0.382208 0.382208 2 C 0.010568 0.010568 3 C -0.029994 -0.029994 4 H 0.003512 -0.009417 5 H -0.009417 0.003512 6 O 0.002535 0.002535 7 H 0.560188 -0.031363 8 H -0.031363 0.560188 Mulliken charges: 1 1 C -0.113051 2 C 0.189683 3 C -0.113051 4 H 0.111764 5 H 0.111764 6 O -0.410635 7 H 0.111764 8 H 0.111764 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110476 2 C 0.189683 3 C 0.110476 6 O -0.410635 Electronic spatial extent (au): = 259.1067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.6714 Tot= 3.6714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0552 YY= -23.6147 ZZ= -28.6433 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7159 YY= 1.1563 ZZ= -3.8722 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.3178 XYY= -0.0000 XXY= -0.0000 XXZ= -0.8043 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.0093 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.4252 YYYY= -90.3946 ZZZZ= -227.2029 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.0997 XXZZ= -37.9162 YYZZ= -48.6118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.050215418926D+02 E-N=-6.578666895014D+02 KE= 1.907343555283D+02 Symmetry A1 KE= 1.408909603295D+02 Symmetry A2 KE= 2.164175309709D+00 Symmetry B1 KE= 5.678257824187D+00 Symmetry B2 KE= 4.200096206489D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014211476 -0.000000000 0.019923246 2 6 -0.033513557 -0.000000000 0.057900225 3 6 -0.010197193 0.000000000 0.022246776 4 1 0.000031661 0.001005088 0.003054889 5 1 0.000031661 -0.001005088 0.003054889 6 8 0.063188365 -0.000000000 -0.109168375 7 1 -0.002664731 -0.001005088 0.001494175 8 1 -0.002664731 0.001005088 0.001494175 ------------------------------------------------------------------- Cartesian Forces: Max 0.109168375 RMS 0.030017548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126136845 RMS 0.025774118 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 --- 0.00421 0.02260 0.03504 0.03505 0.08596 Eigenvalues --- 0.11745 0.11992 0.16000 0.16000 0.25000 Eigenvalues --- 0.26935 0.28182 0.29710 0.35500 0.35500 Eigenvalues --- 0.35500 0.35500 0.67528 RFO step: Lambda=-3.16072702D-02 EMin= 4.21356057D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02958049 RMS(Int)= 0.00016322 Iteration 2 RMS(Cart)= 0.00013112 RMS(Int)= 0.00011405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011405 ClnCor: largest displacement from symmetrization is 2.53D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88382 -0.03188 0.00000 -0.04073 -0.04066 2.84315 R2 2.88930 0.01790 0.00000 0.02471 0.02457 2.91387 R3 2.04870 0.00077 0.00000 0.00081 0.00081 2.04952 R4 2.04870 0.00077 0.00000 0.00081 0.00081 2.04952 R5 2.88382 -0.03188 0.00000 -0.04073 -0.04066 2.84315 R6 2.45437 -0.12614 0.00000 -0.07303 -0.07303 2.38135 R7 2.04870 0.00077 0.00000 0.00081 0.00081 2.04952 R8 2.04870 0.00077 0.00000 0.00081 0.00081 2.04952 A1 2.08051 0.00103 0.00000 -0.00491 -0.00482 2.07569 A2 2.08051 0.00103 0.00000 -0.00491 -0.00482 2.07569 A3 2.04639 0.00288 0.00000 0.00816 0.00806 2.05446 A4 2.04639 0.00288 0.00000 0.00816 0.00806 2.05446 A5 1.98473 -0.00082 0.00000 0.00231 0.00212 1.98685 A6 2.61690 -0.00998 0.00000 -0.01313 -0.01332 2.60357 A7 2.61690 -0.00998 0.00000 -0.01313 -0.01332 2.60357 A8 2.04639 0.00288 0.00000 0.00816 0.00806 2.05446 A9 2.04639 0.00288 0.00000 0.00816 0.00806 2.05446 A10 2.08051 0.00103 0.00000 -0.00491 -0.00482 2.07569 A11 2.08051 0.00103 0.00000 -0.00491 -0.00482 2.07569 A12 1.98473 -0.00082 0.00000 0.00231 0.00212 1.98685 D1 -1.28437 -0.00104 0.00000 0.00676 0.00667 -1.27769 D2 1.28437 0.00104 0.00000 -0.00676 -0.00667 1.27769 D3 2.45617 0.00680 0.00000 0.02780 0.02800 2.48417 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -2.45617 -0.00680 0.00000 -0.02780 -0.02800 -2.48417 D7 -1.28437 -0.00104 0.00000 0.00676 0.00667 -1.27769 D8 1.28437 0.00104 0.00000 -0.00676 -0.00667 1.27769 Item Value Threshold Converged? Maximum Force 0.126137 0.000002 NO RMS Force 0.025774 0.000001 NO Maximum Displacement 0.101988 0.000006 NO RMS Displacement 0.029598 0.000004 NO Predicted change in Energy=-1.047535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008165 -0.000000 0.001127 2 6 0 0.011880 0.000000 1.505526 3 6 0 1.326361 -0.000000 0.773571 4 1 0 1.918133 0.908750 0.757958 5 1 0 1.918133 -0.908750 0.757958 6 8 0 -0.619396 0.000000 2.596159 7 1 0 -0.289386 -0.908750 -0.519788 8 1 0 -0.289386 0.908750 -0.519788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504533 0.000000 3 C 1.541956 1.504533 0.000000 4 H 2.260363 2.240197 1.084557 0.000000 5 H 2.260363 2.240197 1.084557 1.817499 0.000000 6 O 2.666045 1.260154 2.666045 3.262492 3.262492 7 H 1.084557 2.240197 2.260363 3.131945 2.550642 8 H 1.084557 2.240197 2.260363 2.550642 3.131945 6 7 8 6 O 0.000000 7 H 3.262492 0.000000 8 H 3.262492 1.817499 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.770978 -0.897637 2 6 0 -0.000000 0.000000 0.394343 3 6 0 0.000000 0.770978 -0.897637 4 1 0 -0.908750 1.275321 -1.207598 5 1 0 0.908750 1.275321 -1.207598 6 8 0 -0.000000 0.000000 1.654497 7 1 0 0.908750 -1.275321 -1.207598 8 1 0 -0.908750 -1.275321 -1.207598 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9252753 6.8491227 5.5365367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 106.4137547475 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.20D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.936287493 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0055 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 -0.010657997 -0.000000000 0.013738711 2 6 -0.024804138 -0.000000000 0.042853261 3 6 -0.006604424 -0.000000000 0.016084982 4 1 -0.000287981 0.000723976 0.001449463 5 1 -0.000287981 -0.000723976 0.001449463 6 8 0.044869358 -0.000000000 -0.077519254 7 1 -0.001113418 -0.000723976 0.000971687 8 1 -0.001113418 0.000723976 0.000971687 ------------------------------------------------------------------- Cartesian Forces: Max 0.077519254 RMS 0.021495798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089568376 RMS 0.018156486 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.05D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.6818D-01 3.2463D-01 Trust test= 1.05D+00 RLast= 1.08D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.169 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 1.69216. Iteration 1 RMS(Cart)= 0.05011434 RMS(Int)= 0.00063007 Iteration 2 RMS(Cart)= 0.00038880 RMS(Int)= 0.00053087 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053087 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 -0.02149 -0.06881 0.00000 -0.06845 2.77471 R2 2.91387 0.01166 0.04158 0.00000 0.04090 2.95478 R3 2.04952 0.00043 0.00138 0.00000 0.00138 2.05089 R4 2.04952 0.00043 0.00138 0.00000 0.00138 2.05089 R5 2.84315 -0.02149 -0.06881 0.00000 -0.06845 2.77471 R6 2.38135 -0.08957 -0.12357 0.00000 -0.12357 2.25777 R7 2.04952 0.00043 0.00138 0.00000 0.00138 2.05089 R8 2.04952 0.00043 0.00138 0.00000 0.00138 2.05089 A1 2.07569 0.00085 -0.00816 0.00000 -0.00774 2.06795 A2 2.07569 0.00085 -0.00816 0.00000 -0.00774 2.06795 A3 2.05446 0.00150 0.01364 0.00000 0.01317 2.06763 A4 2.05446 0.00150 0.01364 0.00000 0.01317 2.06763 A5 1.98685 -0.00025 0.00359 0.00000 0.00272 1.98957 A6 2.60357 -0.00690 -0.02254 0.00000 -0.02347 2.58010 A7 2.60357 -0.00690 -0.02254 0.00000 -0.02347 2.58010 A8 2.05446 0.00150 0.01364 0.00000 0.01317 2.06763 A9 2.05446 0.00150 0.01364 0.00000 0.01317 2.06763 A10 2.07569 0.00085 -0.00816 0.00000 -0.00774 2.06795 A11 2.07569 0.00085 -0.00816 0.00000 -0.00774 2.06795 A12 1.98685 -0.00025 0.00359 0.00000 0.00272 1.98957 D1 -1.27769 -0.00129 0.01129 0.00000 0.01089 -1.26680 D2 1.27769 0.00129 -0.01129 0.00000 -0.01089 1.26680 D3 2.48417 0.00414 0.04739 0.00000 0.04831 2.53248 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -2.48417 -0.00414 -0.04739 0.00000 -0.04831 -2.53248 D7 -1.27769 -0.00129 0.01129 0.00000 0.01089 -1.26680 D8 1.27769 0.00129 -0.01129 0.00000 -0.01089 1.26680 Item Value Threshold Converged? Maximum Force 0.089568 0.000002 NO RMS Force 0.018156 0.000001 NO Maximum Displacement 0.173331 0.000006 NO RMS Displacement 0.050152 0.000004 NO Predicted change in Energy=-9.560609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021800 0.000000 0.003078 2 6 0 0.032212 -0.000000 1.470398 3 6 0 1.331460 -0.000000 0.786366 4 1 0 1.922486 0.910166 0.797893 5 1 0 1.922486 -0.910166 0.797893 6 8 0 -0.566305 -0.000000 2.504436 7 1 0 -0.326183 -0.910166 -0.503671 8 1 0 -0.326183 0.910166 -0.503671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468313 0.000000 3 C 1.563602 1.468313 0.000000 4 H 2.289187 2.203133 1.085286 0.000000 5 H 2.289187 2.203133 1.085286 1.820332 0.000000 6 O 2.559937 1.194763 2.559937 3.151947 3.151947 7 H 1.085286 2.203133 2.289187 3.172410 2.598188 8 H 1.085286 2.203133 2.289187 2.598188 3.172410 6 7 8 6 O 0.000000 7 H 3.151947 0.000000 8 H 3.151947 1.820332 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.781801 -0.860464 2 6 0 -0.000000 0.000000 0.382408 3 6 0 0.000000 0.781801 -0.860464 4 1 0 -0.910166 1.299094 -1.146562 5 1 0 0.910166 1.299094 -1.146562 6 8 0 -0.000000 0.000000 1.577171 7 1 0 0.910166 -1.299094 -1.146562 8 1 0 -0.910166 -1.299094 -1.146562 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3682954 7.4780061 5.8960378 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.9464119938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.24D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944239353 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0039 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 -0.005591954 -0.000000000 -0.001141933 2 6 0.001524214 -0.000000000 -0.002633332 3 6 0.003775527 0.000000000 0.004280112 4 1 -0.000678720 0.000326580 -0.001194744 5 1 -0.000678720 -0.000326580 -0.001194744 6 8 -0.001098458 -0.000000000 0.001897769 7 1 0.001374056 -0.000326580 -0.000006564 8 1 0.001374056 0.000326580 -0.000006564 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591954 RMS 0.001906050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490781 RMS 0.000898857 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 Update second derivatives using D2CorX and points 1 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.02118 0.03218 0.03341 0.08910 Eigenvalues --- 0.12042 0.12208 0.16000 0.16000 0.25000 Eigenvalues --- 0.27089 0.27518 0.30165 0.35500 0.35500 Eigenvalues --- 0.35500 0.35501 0.72387 RFO step: Lambda=-2.37866880D-04 EMin= 4.21356057D-03 Quartic linear search produced a step of -0.01643. Iteration 1 RMS(Cart)= 0.01118084 RMS(Int)= 0.00024634 Iteration 2 RMS(Cart)= 0.00017344 RMS(Int)= 0.00018278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018278 ClnCor: largest displacement from symmetrization is 9.12D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77471 -0.00007 0.00112 -0.00338 -0.00224 2.77247 R2 2.95478 0.00249 -0.00067 0.01055 0.00983 2.96461 R3 2.05089 -0.00011 -0.00002 -0.00025 -0.00027 2.05062 R4 2.05089 -0.00011 -0.00002 -0.00025 -0.00027 2.05062 R5 2.77471 -0.00007 0.00112 -0.00338 -0.00224 2.77247 R6 2.25777 0.00219 0.00203 -0.00162 0.00041 2.25819 R7 2.05089 -0.00011 -0.00002 -0.00025 -0.00027 2.05062 R8 2.05089 -0.00011 -0.00002 -0.00025 -0.00027 2.05062 A1 2.06795 0.00019 0.00013 0.00893 0.00889 2.07684 A2 2.06795 0.00019 0.00013 0.00893 0.00889 2.07684 A3 2.06763 -0.00074 -0.00022 -0.01339 -0.01373 2.05389 A4 2.06763 -0.00074 -0.00022 -0.01339 -0.01373 2.05389 A5 1.98957 0.00085 -0.00004 0.00639 0.00585 1.99542 A6 2.58010 -0.00055 0.00039 -0.00301 -0.00260 2.57750 A7 2.58010 -0.00055 0.00039 -0.00301 -0.00260 2.57750 A8 2.06763 -0.00074 -0.00022 -0.01339 -0.01373 2.05389 A9 2.06763 -0.00074 -0.00022 -0.01339 -0.01373 2.05389 A10 2.06795 0.00019 0.00013 0.00893 0.00889 2.07684 A11 2.06795 0.00019 0.00013 0.00893 0.00889 2.07684 A12 1.98957 0.00085 -0.00004 0.00639 0.00585 1.99542 D1 -1.26680 -0.00121 -0.00018 -0.02207 -0.02245 -1.28925 D2 1.26680 0.00121 0.00018 0.02207 0.02245 1.28925 D3 2.53248 -0.00080 -0.00079 -0.03298 -0.03357 2.49891 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -2.53248 0.00080 0.00079 0.03298 0.03357 -2.49891 D7 -1.26680 -0.00121 -0.00018 -0.02207 -0.02245 -1.28925 D8 1.26680 0.00121 0.00018 0.02207 0.02245 1.28925 Item Value Threshold Converged? Maximum Force 0.002491 0.000002 NO RMS Force 0.000899 0.000001 NO Maximum Displacement 0.024911 0.000006 NO RMS Displacement 0.011247 0.000004 NO Predicted change in Energy=-1.291817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028780 -0.000000 0.009944 2 6 0 0.029007 -0.000000 1.475935 3 6 0 1.328983 -0.000000 0.795839 4 1 0 1.917292 0.911770 0.785674 5 1 0 1.917292 -0.911770 0.785674 6 8 0 -0.569620 0.000000 2.510163 7 1 0 -0.313000 -0.911770 -0.505254 8 1 0 -0.313000 0.911770 -0.505254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467130 0.000000 3 C 1.568805 1.467130 0.000000 4 H 2.284792 2.207579 1.085143 0.000000 5 H 2.284792 2.207579 1.085143 1.823540 0.000000 6 O 2.558047 1.194982 2.558047 3.160684 3.160684 7 H 1.085143 2.207579 2.284792 3.156897 2.576956 8 H 1.085143 2.207579 2.284792 2.576956 3.156897 6 7 8 6 O 0.000000 7 H 3.160684 0.000000 8 H 3.160684 1.823540 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.784403 -0.856782 2 6 0 -0.000000 -0.000000 0.383050 3 6 0 0.000000 0.784403 -0.856782 4 1 0 -0.911770 1.288478 -1.160293 5 1 0 0.911770 1.288478 -1.160293 6 8 0 -0.000000 -0.000000 1.578032 7 1 0 0.911770 -1.288478 -1.160293 8 1 0 -0.911770 -1.288478 -1.160293 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3692493 7.4748904 5.8958009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.9274205566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.39D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944366901 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0040 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 -0.002174861 -0.000000000 -0.002101345 2 6 0.000724166 -0.000000000 -0.001251117 3 6 0.002905412 0.000000000 0.000839197 4 1 -0.000418460 0.000057438 0.000160829 5 1 -0.000418460 -0.000057438 0.000160829 6 8 -0.000755747 0.000000000 0.001305679 7 1 0.000068975 -0.000057438 0.000442964 8 1 0.000068975 0.000057438 0.000442964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905412 RMS 0.000988983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124633 RMS 0.000536748 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= -1.28D-04 DEPred=-1.29D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 2.8284D-01 2.2310D-01 Trust test= 9.87D-01 RLast= 7.44D-02 DXMaxT set to 2.23D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00421 0.02121 0.03244 0.04258 0.08921 Eigenvalues --- 0.10714 0.12028 0.16000 0.16000 0.25000 Eigenvalues --- 0.25091 0.27129 0.30199 0.35500 0.35500 Eigenvalues --- 0.35500 0.35507 0.72388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.29357100D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00350 -0.00350 Iteration 1 RMS(Cart)= 0.00209074 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 4.12D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77247 0.00016 -0.00001 -0.00016 -0.00017 2.77231 R2 2.96461 0.00212 0.00003 0.00931 0.00935 2.97396 R3 2.05062 -0.00018 -0.00000 -0.00056 -0.00056 2.05007 R4 2.05062 -0.00018 -0.00000 -0.00056 -0.00056 2.05007 R5 2.77247 0.00016 -0.00001 -0.00016 -0.00017 2.77231 R6 2.25819 0.00151 0.00000 0.00216 0.00216 2.26035 R7 2.05062 -0.00018 -0.00000 -0.00056 -0.00056 2.05007 R8 2.05062 -0.00018 -0.00000 -0.00056 -0.00056 2.05007 A1 2.07684 -0.00009 0.00003 -0.00159 -0.00156 2.07528 A2 2.07684 -0.00009 0.00003 -0.00159 -0.00156 2.07528 A3 2.05389 -0.00003 -0.00005 -0.00110 -0.00115 2.05274 A4 2.05389 -0.00003 -0.00005 -0.00110 -0.00115 2.05274 A5 1.99542 0.00029 0.00002 0.00397 0.00399 1.99940 A6 2.57750 -0.00042 -0.00001 -0.00202 -0.00203 2.57546 A7 2.57750 -0.00042 -0.00001 -0.00202 -0.00203 2.57546 A8 2.05389 -0.00003 -0.00005 -0.00110 -0.00115 2.05274 A9 2.05389 -0.00003 -0.00005 -0.00110 -0.00115 2.05274 A10 2.07684 -0.00009 0.00003 -0.00159 -0.00156 2.07528 A11 2.07684 -0.00009 0.00003 -0.00159 -0.00156 2.07528 A12 1.99542 0.00029 0.00002 0.00397 0.00399 1.99940 D1 -1.28925 -0.00015 -0.00008 -0.00138 -0.00146 -1.29071 D2 1.28925 0.00015 0.00008 0.00138 0.00146 1.29071 D3 2.49891 0.00048 -0.00012 0.00421 0.00409 2.50300 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 -2.49891 -0.00048 0.00012 -0.00421 -0.00409 -2.50300 D7 -1.28925 -0.00015 -0.00008 -0.00138 -0.00146 -1.29071 D8 1.28925 0.00015 0.00008 0.00138 0.00146 1.29071 Item Value Threshold Converged? Maximum Force 0.002125 0.000002 NO RMS Force 0.000537 0.000001 NO Maximum Displacement 0.004621 0.000006 NO RMS Displacement 0.002091 0.000004 NO Predicted change in Energy=-1.646458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030617 -0.000000 0.008180 2 6 0 0.030149 0.000000 1.473962 3 6 0 1.331428 -0.000000 0.796553 4 1 0 1.917774 0.912693 0.787291 5 1 0 1.917774 -0.912693 0.787291 6 8 0 -0.569050 0.000000 2.509178 7 1 0 -0.314643 -0.912693 -0.504867 8 1 0 -0.314643 0.912693 -0.504867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467041 0.000000 3 C 1.573753 1.467041 0.000000 4 H 2.288286 2.206276 1.084849 0.000000 5 H 2.288286 2.206276 1.084849 1.825386 0.000000 6 O 2.558301 1.196124 2.558301 3.159462 3.159462 7 H 1.084849 2.206276 2.288286 3.159968 2.579411 8 H 1.084849 2.206276 2.288286 2.579411 3.159968 6 7 8 6 O 0.000000 7 H 3.159462 0.000000 8 H 3.159462 1.825386 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.786876 -0.856541 2 6 0 0.000000 -0.000000 0.381617 3 6 0 0.000000 0.786876 -0.856541 4 1 0 -0.912693 1.289705 -1.158287 5 1 0 0.912693 1.289705 -1.158287 6 8 0 0.000000 -0.000000 1.577741 7 1 0 0.912693 -1.289705 -1.158287 8 1 0 -0.912693 -1.289705 -1.158287 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2770325 7.4802427 5.8923033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8674097856 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.45D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944387428 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0040 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 -0.000578137 0.000000000 -0.000827843 2 6 -0.000263705 -0.000000000 0.000455593 3 6 0.001005808 0.000000000 0.000088969 4 1 -0.000219809 0.000062710 0.000053813 5 1 -0.000219809 -0.000062710 0.000053813 6 8 0.000150003 0.000000000 -0.000259156 7 1 0.000062823 -0.000062710 0.000217405 8 1 0.000062823 0.000062710 0.000217405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005808 RMS 0.000330812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477788 RMS 0.000143305 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= -2.05D-05 DEPred=-1.65D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 3.7520D-01 4.1402D-02 Trust test= 1.25D+00 RLast= 1.38D-02 DXMaxT set to 2.23D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00421 0.02113 0.03230 0.04388 0.07815 Eigenvalues --- 0.08952 0.12055 0.16000 0.16000 0.24136 Eigenvalues --- 0.25000 0.27160 0.29694 0.35416 0.35500 Eigenvalues --- 0.35500 0.35500 0.78481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.88045233D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50435 -0.50445 0.00010 Iteration 1 RMS(Cart)= 0.00094321 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 3.08D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77231 0.00016 -0.00008 0.00052 0.00044 2.77274 R2 2.97396 0.00048 0.00471 -0.00107 0.00365 2.97761 R3 2.05007 -0.00007 -0.00028 -0.00002 -0.00031 2.04976 R4 2.05007 -0.00007 -0.00028 -0.00002 -0.00031 2.04976 R5 2.77231 0.00016 -0.00008 0.00052 0.00044 2.77274 R6 2.26035 -0.00030 0.00109 -0.00149 -0.00040 2.25995 R7 2.05007 -0.00007 -0.00028 -0.00002 -0.00031 2.04976 R8 2.05007 -0.00007 -0.00028 -0.00002 -0.00031 2.04976 A1 2.07528 -0.00008 -0.00079 -0.00040 -0.00119 2.07410 A2 2.07528 -0.00008 -0.00079 -0.00040 -0.00119 2.07410 A3 2.05274 -0.00006 -0.00058 -0.00040 -0.00098 2.05176 A4 2.05274 -0.00006 -0.00058 -0.00040 -0.00098 2.05176 A5 1.99940 0.00019 0.00201 0.00083 0.00284 2.00224 A6 2.57546 -0.00007 -0.00103 0.00035 -0.00068 2.57478 A7 2.57546 -0.00007 -0.00103 0.00035 -0.00068 2.57478 A8 2.05274 -0.00006 -0.00058 -0.00040 -0.00098 2.05176 A9 2.05274 -0.00006 -0.00058 -0.00040 -0.00098 2.05176 A10 2.07528 -0.00008 -0.00079 -0.00040 -0.00119 2.07410 A11 2.07528 -0.00008 -0.00079 -0.00040 -0.00119 2.07410 A12 1.99940 0.00019 0.00201 0.00083 0.00284 2.00224 D1 -1.29071 -0.00006 -0.00073 -0.00016 -0.00089 -1.29161 D2 1.29071 0.00006 0.00073 0.00016 0.00089 1.29161 D3 2.50300 0.00017 0.00207 0.00035 0.00241 2.50541 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -2.50300 -0.00017 -0.00207 -0.00035 -0.00241 -2.50541 D7 -1.29071 -0.00006 -0.00073 -0.00016 -0.00089 -1.29161 D8 1.29071 0.00006 0.00073 0.00016 0.00089 1.29161 Item Value Threshold Converged? Maximum Force 0.000478 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.001943 0.000006 NO RMS Displacement 0.000943 0.000004 NO Predicted change in Energy=-2.440027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031259 -0.000000 0.007363 2 6 0 0.030512 0.000000 1.473336 3 6 0 1.332456 -0.000000 0.796703 4 1 0 1.917424 0.913389 0.787790 5 1 0 1.917424 -0.913389 0.787790 6 8 0 -0.568582 0.000000 2.508370 7 1 0 -0.314900 -0.913389 -0.504315 8 1 0 -0.314900 0.913389 -0.504315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467273 0.000000 3 C 1.575683 1.467273 0.000000 4 H 2.289259 2.205604 1.084687 0.000000 5 H 2.289259 2.205604 1.084687 1.826777 0.000000 6 O 2.558076 1.195913 2.558076 3.158307 3.158307 7 H 1.084687 2.205604 2.289259 3.160684 2.579303 8 H 1.084687 2.205604 2.289259 2.579303 3.160684 6 7 8 6 O 0.000000 7 H 3.158307 0.000000 8 H 3.158307 1.826777 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.787841 -0.856459 2 6 0 0.000000 0.000000 0.381361 3 6 0 0.000000 0.787841 -0.856459 4 1 0 -0.913389 1.289652 -1.157213 5 1 0 0.913389 1.289652 -1.157213 6 8 0 0.000000 0.000000 1.577274 7 1 0 0.913389 -1.289652 -1.157213 8 1 0 -0.913389 -1.289652 -1.157213 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2437065 7.4839516 5.8924883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8565506848 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.48D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390069 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0040 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 0.000053841 -0.000000000 -0.000134040 2 6 -0.000053683 -0.000000000 0.000092746 3 6 0.000089411 0.000000000 -0.000113451 4 1 -0.000053346 0.000027835 0.000010870 5 1 -0.000053346 -0.000027835 0.000010870 6 8 -0.000017168 0.000000000 0.000029661 7 1 0.000017145 -0.000027835 0.000051672 8 1 0.000017145 0.000027835 0.000051672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134040 RMS 0.000053752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085381 RMS 0.000035800 Search for a local minimum. Step number 6 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 6 DE= -2.64D-06 DEPred=-2.44D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 3.7520D-01 2.2368D-02 Trust test= 1.08D+00 RLast= 7.46D-03 DXMaxT set to 2.23D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00421 0.02110 0.03224 0.04199 0.06738 Eigenvalues --- 0.08968 0.12069 0.16000 0.16000 0.25000 Eigenvalues --- 0.27148 0.27176 0.29800 0.35385 0.35500 Eigenvalues --- 0.35500 0.35500 0.76385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.20428221D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34285 -0.43898 0.08572 0.01041 Iteration 1 RMS(Cart)= 0.00024714 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 4.64D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77274 0.00007 0.00019 0.00013 0.00032 2.77306 R2 2.97761 -0.00009 0.00025 -0.00041 -0.00016 2.97745 R3 2.04976 -0.00001 -0.00005 0.00001 -0.00003 2.04973 R4 2.04976 -0.00001 -0.00005 0.00001 -0.00003 2.04973 R5 2.77274 0.00007 0.00019 0.00013 0.00032 2.77306 R6 2.25995 0.00003 -0.00035 0.00044 0.00009 2.26004 R7 2.04976 -0.00001 -0.00005 0.00001 -0.00003 2.04973 R8 2.04976 -0.00001 -0.00005 0.00001 -0.00003 2.04973 A1 2.07410 -0.00003 -0.00035 -0.00007 -0.00042 2.07367 A2 2.07410 -0.00003 -0.00035 -0.00007 -0.00042 2.07367 A3 2.05176 -0.00003 -0.00008 -0.00009 -0.00017 2.05159 A4 2.05176 -0.00003 -0.00008 -0.00009 -0.00017 2.05159 A5 2.00224 0.00006 0.00053 0.00015 0.00068 2.00293 A6 2.57478 0.00003 -0.00001 0.00012 0.00011 2.57489 A7 2.57478 0.00003 -0.00001 0.00012 0.00011 2.57489 A8 2.05176 -0.00003 -0.00008 -0.00009 -0.00017 2.05159 A9 2.05176 -0.00003 -0.00008 -0.00009 -0.00017 2.05159 A10 2.07410 -0.00003 -0.00035 -0.00007 -0.00042 2.07367 A11 2.07410 -0.00003 -0.00035 -0.00007 -0.00042 2.07367 A12 2.00224 0.00006 0.00053 0.00015 0.00068 2.00293 D1 -1.29161 -0.00000 0.00007 -0.00002 0.00005 -1.29156 D2 1.29161 0.00000 -0.00007 0.00002 -0.00005 1.29156 D3 2.50541 0.00003 0.00078 0.00002 0.00080 2.50621 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -2.50541 -0.00003 -0.00078 -0.00002 -0.00080 -2.50621 D7 -1.29161 -0.00000 0.00007 -0.00002 0.00005 -1.29156 D8 1.29161 0.00000 -0.00007 0.00002 -0.00005 1.29156 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000247 0.000004 NO Predicted change in Energy=-1.065649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031105 -0.000000 0.007181 2 6 0 0.030517 0.000000 1.473327 3 6 0 1.332538 -0.000000 0.796478 4 1 0 1.917186 0.913574 0.787780 5 1 0 1.917186 -0.913574 0.787780 6 8 0 -0.568602 0.000000 2.508404 7 1 0 -0.314774 -0.913574 -0.504114 8 1 0 -0.314774 0.913574 -0.504114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467441 0.000000 3 C 1.575599 1.467441 0.000000 4 H 2.289059 2.205474 1.084669 0.000000 5 H 2.289059 2.205474 1.084669 1.827148 0.000000 6 O 2.558324 1.195963 2.558324 3.158213 3.158213 7 H 1.084669 2.205474 2.289059 3.160554 2.578882 8 H 1.084669 2.205474 2.289059 2.578882 3.160554 6 7 8 6 O 0.000000 7 H 3.158213 0.000000 8 H 3.158213 1.827148 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.787800 -0.856623 2 6 0 -0.000000 0.000000 0.381422 3 6 0 0.000000 0.787800 -0.856623 4 1 0 -0.913574 1.289441 -1.157032 5 1 0 0.913574 1.289441 -1.157032 6 8 0 -0.000000 0.000000 1.577384 7 1 0 0.913574 -1.289441 -1.157032 8 1 0 -0.913574 -1.289441 -1.157032 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2456570 7.4825491 5.8919715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8525680161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390208 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0040 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 0.000025954 0.000000000 0.000014643 2 6 -0.000025704 -0.000000000 0.000044407 3 6 -0.000025625 -0.000000000 -0.000015212 4 1 -0.000007606 0.000004611 -0.000000021 5 1 -0.000007606 -0.000004611 -0.000000021 6 8 0.000032973 0.000000000 -0.000056967 7 1 0.000003806 -0.000004611 0.000006585 8 1 0.000003806 0.000004611 0.000006585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056967 RMS 0.000019427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065821 RMS 0.000014873 Search for a local minimum. Step number 7 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 6 7 DE= -1.39D-07 DEPred=-1.07D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.82D-03 DXMaxT set to 2.23D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00421 0.02111 0.03224 0.04056 0.06266 Eigenvalues --- 0.08970 0.12071 0.16000 0.16000 0.23181 Eigenvalues --- 0.25000 0.27178 0.30286 0.35376 0.35500 Eigenvalues --- 0.35500 0.35500 0.79018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.19119184D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.15154 -0.16180 0.01026 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005906 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.76D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77306 -0.00001 0.00004 -0.00006 -0.00002 2.77304 R2 2.97745 -0.00004 -0.00006 -0.00008 -0.00014 2.97731 R3 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R4 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R5 2.77306 -0.00001 0.00004 -0.00006 -0.00002 2.77304 R6 2.26004 -0.00007 0.00002 -0.00010 -0.00008 2.25996 R7 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R8 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 A1 2.07367 -0.00000 -0.00005 -0.00000 -0.00006 2.07362 A2 2.07367 -0.00000 -0.00005 -0.00000 -0.00006 2.07362 A3 2.05159 -0.00000 -0.00002 -0.00001 -0.00003 2.05156 A4 2.05159 -0.00000 -0.00002 -0.00001 -0.00003 2.05156 A5 2.00293 0.00001 0.00007 0.00002 0.00010 2.00302 A6 2.57489 0.00001 0.00002 0.00000 0.00003 2.57492 A7 2.57489 0.00001 0.00002 0.00000 0.00003 2.57492 A8 2.05159 -0.00000 -0.00002 -0.00001 -0.00003 2.05156 A9 2.05159 -0.00000 -0.00002 -0.00001 -0.00003 2.05156 A10 2.07367 -0.00000 -0.00005 -0.00000 -0.00006 2.07362 A11 2.07367 -0.00000 -0.00005 -0.00000 -0.00006 2.07362 A12 2.00293 0.00001 0.00007 0.00002 0.00010 2.00302 D1 -1.29156 -0.00000 0.00002 -0.00001 0.00000 -1.29156 D2 1.29156 0.00000 -0.00002 0.00001 -0.00000 1.29156 D3 2.50621 0.00000 0.00010 -0.00001 0.00009 2.50630 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -2.50621 -0.00000 -0.00010 0.00001 -0.00009 -2.50630 D7 -1.29156 -0.00000 0.00002 -0.00001 0.00000 -1.29156 D8 1.29156 0.00000 -0.00002 0.00001 -0.00000 1.29156 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.133165D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031065 -0.000000 0.007185 2 6 0 0.030519 0.000000 1.473324 3 6 0 1.332515 0.000000 0.796446 4 1 0 1.917119 0.913601 0.787765 5 1 0 1.917119 -0.913601 0.787765 6 8 0 -0.568578 0.000000 2.508362 7 1 0 -0.314727 -0.913601 -0.504063 8 1 0 -0.314727 0.913601 -0.504063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467432 0.000000 3 C 1.575526 1.467432 0.000000 4 H 2.288972 2.205429 1.084668 0.000000 5 H 2.288972 2.205429 1.084668 1.827202 0.000000 6 O 2.558282 1.195918 2.558282 3.158134 3.158134 7 H 1.084668 2.205429 2.288972 3.160478 2.578751 8 H 1.084668 2.205429 2.288972 2.578751 3.160478 6 7 8 6 O 0.000000 7 H 3.158134 0.000000 8 H 3.158134 1.827202 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.787763 -0.856622 2 6 0 0.000000 -0.000000 0.381435 3 6 0 0.000000 0.787763 -0.856622 4 1 0 -0.913601 1.289376 -1.156993 5 1 0 0.913601 1.289376 -1.156993 6 8 0 0.000000 -0.000000 1.577354 7 1 0 0.913601 -1.289376 -1.156993 8 1 0 -0.913601 -1.289376 -1.156993 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2471635 7.4827268 5.8922365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548781195 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390215 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0040 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 0.000004085 0.000000000 0.000004674 2 6 0.000005497 -0.000000000 -0.000009497 3 6 -0.000006087 -0.000000000 -0.000001214 4 1 0.000000179 0.000000161 -0.000000576 5 1 0.000000179 -0.000000161 -0.000000576 6 8 -0.000004673 -0.000000000 0.000008074 7 1 0.000000410 -0.000000161 -0.000000442 8 1 0.000000410 0.000000161 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009497 RMS 0.000003452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009329 RMS 0.000002086 Search for a local minimum. Step number 8 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 6 7 8 DE= -7.24D-09 DEPred=-7.13D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.81D-04 DXMaxT set to 2.23D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00421 0.02111 0.03224 0.04080 0.06360 Eigenvalues --- 0.08970 0.12071 0.16000 0.16000 0.19959 Eigenvalues --- 0.25000 0.27178 0.29840 0.35380 0.35500 Eigenvalues --- 0.35500 0.35500 0.85992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.47361706D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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= 4.21356057D-03 Quartic linear search produced a step of -0.00599. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77304 -0.00000 0.00000 -0.00000 -0.00000 2.77304 R2 2.97731 -0.00001 0.00000 -0.00003 -0.00003 2.97729 R3 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R4 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R5 2.77304 -0.00000 0.00000 -0.00000 -0.00000 2.77304 R6 2.25996 0.00001 0.00000 0.00001 0.00001 2.25997 R7 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R8 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 A1 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A2 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A3 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 A4 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 A5 2.00302 0.00000 -0.00000 -0.00001 -0.00001 2.00302 A6 2.57492 0.00000 -0.00000 0.00001 0.00000 2.57492 A7 2.57492 0.00000 -0.00000 0.00001 0.00000 2.57492 A8 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 A9 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 A10 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A11 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A12 2.00302 0.00000 -0.00000 -0.00001 -0.00001 2.00302 D1 -1.29156 -0.00000 -0.00000 -0.00000 -0.00000 -1.29156 D2 1.29156 0.00000 0.00000 0.00000 0.00000 1.29156 D3 2.50630 -0.00000 -0.00000 -0.00001 -0.00001 2.50629 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -2.50630 0.00000 0.00000 0.00001 0.00001 -2.50629 D7 -1.29156 -0.00000 -0.00000 -0.00000 -0.00000 -1.29156 D8 1.29156 0.00000 0.00000 0.00000 0.00000 1.29156 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.482216D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031060 -0.000000 0.007190 2 6 0 0.030517 0.000000 1.473327 3 6 0 1.332507 0.000000 0.796444 4 1 0 1.917115 0.913600 0.787758 5 1 0 1.917115 -0.913600 0.787758 6 8 0 -0.568582 0.000000 2.508370 7 1 0 -0.314719 -0.913600 -0.504063 8 1 0 -0.314719 0.913600 -0.504063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467430 0.000000 3 C 1.575512 1.467430 0.000000 4 H 2.288959 2.205430 1.084668 0.000000 5 H 2.288959 2.205430 1.084668 1.827199 0.000000 6 O 2.558287 1.195924 2.558287 3.158142 3.158142 7 H 1.084668 2.205430 2.288959 3.160465 2.578736 8 H 1.084668 2.205430 2.288959 2.578736 3.160465 6 7 8 6 O 0.000000 7 H 3.158142 0.000000 8 H 3.158142 1.827199 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.787756 -0.856624 2 6 0 -0.000000 -0.000000 0.381435 3 6 0 0.000000 0.787756 -0.856624 4 1 0 -0.913600 1.289368 -1.157001 5 1 0 0.913600 1.289368 -1.157001 6 8 0 -0.000000 -0.000000 1.577360 7 1 0 0.913600 -1.289368 -1.157001 8 1 0 -0.913600 -1.289368 -1.157001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2474617 7.4826793 5.8922310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8549076521 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390215 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0040 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 -0.000000137 0.000000000 0.000000462 2 6 0.000000319 -0.000000000 -0.000000551 3 6 -0.000000333 0.000000000 0.000000349 4 1 0.000000021 0.000000016 -0.000000030 5 1 0.000000021 -0.000000016 -0.000000030 6 8 0.000000077 -0.000000000 -0.000000133 7 1 0.000000016 -0.000000016 -0.000000033 8 1 0.000000016 0.000000016 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000551 RMS 0.000000194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000124 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -1.47D-10 DEPred=-1.48D-10 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.87D-05 DXMaxT set to 2.23D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00421 0.02111 0.03224 0.03988 0.06374 Eigenvalues --- 0.08970 0.12071 0.16000 0.16000 0.20429 Eigenvalues --- 0.25000 0.27178 0.28993 0.35389 0.35500 Eigenvalues --- 0.35500 0.35500 0.87210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.33178773D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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= 4.21356057D-03 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77304 -0.00000 -0.00000 -0.00000 -0.00000 2.77304 R2 2.97729 0.00000 -0.00000 0.00000 0.00000 2.97729 R3 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R4 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R5 2.77304 -0.00000 -0.00000 -0.00000 -0.00000 2.77304 R6 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 R7 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R8 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 A1 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A2 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A3 2.05156 0.00000 -0.00000 -0.00000 -0.00000 2.05156 A4 2.05156 0.00000 -0.00000 -0.00000 -0.00000 2.05156 A5 2.00302 -0.00000 -0.00000 -0.00000 -0.00000 2.00302 A6 2.57492 -0.00000 0.00000 -0.00000 -0.00000 2.57492 A7 2.57492 -0.00000 0.00000 -0.00000 -0.00000 2.57492 A8 2.05156 0.00000 -0.00000 -0.00000 -0.00000 2.05156 A9 2.05156 0.00000 -0.00000 -0.00000 -0.00000 2.05156 A10 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A11 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A12 2.00302 -0.00000 -0.00000 -0.00000 -0.00000 2.00302 D1 -1.29156 -0.00000 -0.00000 -0.00000 -0.00000 -1.29156 D2 1.29156 0.00000 0.00000 0.00000 0.00000 1.29156 D3 2.50629 0.00000 -0.00000 -0.00000 -0.00000 2.50629 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.50629 -0.00000 0.00000 0.00000 0.00000 -2.50629 D7 -1.29156 -0.00000 -0.00000 -0.00000 -0.00000 -1.29156 D8 1.29156 0.00000 0.00000 0.00000 0.00000 1.29156 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=-8.430491D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5755 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4674 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1959 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8098 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8098 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.5458 -DE/DX = 0.0 ! ! A4 A(3,1,8) 117.5458 -DE/DX = 0.0 ! ! A5 A(7,1,8) 114.7643 -DE/DX = 0.0 ! ! A6 A(1,2,6) 147.5321 -DE/DX = 0.0 ! ! A7 A(3,2,6) 147.5321 -DE/DX = 0.0 ! ! A8 A(1,3,4) 117.5458 -DE/DX = 0.0 ! ! A9 A(1,3,5) 117.5458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8098 -DE/DX = 0.0 ! ! A11 A(2,3,5) 118.8098 -DE/DX = 0.0 ! ! A12 A(4,3,5) 114.7643 -DE/DX = 0.0 ! ! D1 D(7,1,2,6) -74.0008 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) 74.0008 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 143.5999 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) -143.5999 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -74.0008 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 74.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031060 -0.000000 0.007190 2 6 0 0.030517 0.000000 1.473327 3 6 0 1.332507 0.000000 0.796444 4 1 0 1.917115 0.913600 0.787758 5 1 0 1.917115 -0.913600 0.787758 6 8 0 -0.568582 0.000000 2.508370 7 1 0 -0.314719 -0.913600 -0.504063 8 1 0 -0.314719 0.913600 -0.504063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467430 0.000000 3 C 1.575512 1.467430 0.000000 4 H 2.288959 2.205430 1.084668 0.000000 5 H 2.288959 2.205430 1.084668 1.827199 0.000000 6 O 2.558287 1.195924 2.558287 3.158142 3.158142 7 H 1.084668 2.205430 2.288959 3.160465 2.578736 8 H 1.084668 2.205430 2.288959 2.578736 3.160465 6 7 8 6 O 0.000000 7 H 3.158142 0.000000 8 H 3.158142 1.827199 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.787756 -0.856624 2 6 0 0.000000 -0.000000 0.381435 3 6 0 0.000000 0.787756 -0.856624 4 1 0 -0.913600 1.289368 -1.157001 5 1 0 0.913600 1.289368 -1.157001 6 8 0 0.000000 -0.000000 1.577360 7 1 0 0.913600 -1.289368 -1.157001 8 1 0 -0.913600 -1.289368 -1.157001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2474617 7.4826793 5.8922310 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93739 0.93871 Alpha virt. eigenvalues -- 0.95646 0.96367 1.09355 1.09430 1.09964 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75607 1.75942 1.85873 Alpha virt. eigenvalues -- 1.90826 2.03572 2.15109 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28296 2.30831 2.33164 2.35877 2.37659 Alpha virt. eigenvalues -- 2.54511 2.55464 2.57440 2.74054 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84482 2.90217 2.93473 3.04237 Alpha virt. eigenvalues -- 3.08726 3.11524 3.15235 3.15920 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42097 3.42702 3.46927 Alpha virt. eigenvalues -- 3.57290 3.60963 3.67558 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09522 4.22352 4.39633 4.80376 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88154 23.97727 Alpha virt. eigenvalues -- 24.17236 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026919 0.253964 0.179612 -0.024735 -0.024735 -0.063439 2 C 0.253964 4.932394 0.253964 0.005453 0.005453 0.376049 3 C 0.179612 0.253964 5.026919 0.382057 0.382057 -0.063439 4 H -0.024735 0.005453 0.382057 0.558213 -0.030153 0.004187 5 H -0.024735 0.005453 0.382057 -0.030153 0.558213 0.004187 6 O -0.063439 0.376049 -0.063439 0.004187 0.004187 8.113069 7 H 0.382057 0.005453 -0.024735 0.002795 -0.007961 0.004187 8 H 0.382057 0.005453 -0.024735 -0.007961 0.002795 0.004187 7 8 1 C 0.382057 0.382057 2 C 0.005453 0.005453 3 C -0.024735 -0.024735 4 H 0.002795 -0.007961 5 H -0.007961 0.002795 6 O 0.004187 0.004187 7 H 0.558213 -0.030153 8 H -0.030153 0.558213 Mulliken charges: 1 1 C -0.111701 2 C 0.161818 3 C -0.111701 4 H 0.110143 5 H 0.110143 6 O -0.378989 7 H 0.110143 8 H 0.110143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108585 2 C 0.161818 3 C 0.108585 6 O -0.378989 Electronic spatial extent (au): = 241.7081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.1801 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4809 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3386 ZZZZ= -202.1138 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.2673 XXZZ= -34.0459 YYZZ= -45.1587 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.088549076521D+02 E-N=-6.658922878224D+02 KE= 1.911782645383D+02 Symmetry A1 KE= 1.411650116338D+02 Symmetry A2 KE= 2.149948657868D+00 Symmetry B1 KE= 5.720562340514D+00 Symmetry B2 KE= 4.214274190612D+01 B after Tr= -0.038917 0.000000 0.067236 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 O,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.46742964 B2=1.46742964 B3=1.08466844 B4=1.08466844 B5=1.19592413 B6=1.08466844 B7=1.08466844 A1=64.93578904 A2=118.80977458 A3=118.80977458 A4=147.53210548 A5=118.80977458 A6=118.80977458 D1=105.99915526 D2=-105.99915526 D3=180. D4=105.99915526 D5=-105.99915526 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-25\FOpt\RB3LYP\6-311+G(2d,p)\C3H4O1\ESSELMAN\21-Jun -2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine\\C3H4O cyclopropanone\\0,1\C,-0 .0310597849,0.,0.0071900038\C,0.0305168172,0.,1.4733271331\C,1.3325071 575,0.,0.7964438984\H,1.9171148088,0.9135995162,0.7877577271\H,1.91711 48088,-0.9135995162,0.7877577271\O,-0.5685824409,0.,2.5083704178\H,-0. 3147187897,-0.9135995162,-0.5040625018\H,-0.3147187897,0.9135995162,-0 .5040625018\\Version=ES64L-G16RevC.01\State=1-A1\HF=-191.9443902\RMSD= 7.921e-09\RMSF=1.936e-07\Dipole=0.6009177,0.,-1.038185\Quadrupole=-0.0 360551,2.1011474,-2.0650923,0.,1.7661461,0.\PG=C02V [C2(C1O1),SGV(C2), X(H4)]\\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 21 18:20:19 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-77271/386/Gau-93334.chk" -------------------- C3H4O cyclopropanone -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0310597849,0.,0.0071900038 C,0,0.0305168172,0.,1.4733271331 C,0,1.3325071575,0.,0.7964438984 H,0,1.9171148088,0.9135995162,0.7877577271 H,0,1.9171148088,-0.9135995162,0.7877577271 O,0,-0.5685824409,0.,2.5083704178 H,0,-0.3147187897,-0.9135995162,-0.5040625018 H,0,-0.3147187897,0.9135995162,-0.5040625018 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) 1.4674 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5755 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0847 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4674 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1959 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0847 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8098 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8098 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.5458 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 117.5458 calculate D2E/DX2 analytically ! ! A5 A(7,1,8) 114.7643 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 147.5321 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 147.5321 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 117.5458 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 117.5458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8098 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 118.8098 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 114.7643 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,6) -74.0008 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) 74.0008 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 143.5999 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) -143.5999 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -74.0008 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) 74.0008 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 -0.031060 -0.000000 0.007190 2 6 0 0.030517 0.000000 1.473327 3 6 0 1.332507 0.000000 0.796444 4 1 0 1.917115 0.913600 0.787758 5 1 0 1.917115 -0.913600 0.787758 6 8 0 -0.568582 0.000000 2.508370 7 1 0 -0.314719 -0.913600 -0.504063 8 1 0 -0.314719 0.913600 -0.504063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467430 0.000000 3 C 1.575512 1.467430 0.000000 4 H 2.288959 2.205430 1.084668 0.000000 5 H 2.288959 2.205430 1.084668 1.827199 0.000000 6 O 2.558287 1.195924 2.558287 3.158142 3.158142 7 H 1.084668 2.205430 2.288959 3.160465 2.578736 8 H 1.084668 2.205430 2.288959 2.578736 3.160465 6 7 8 6 O 0.000000 7 H 3.158142 0.000000 8 H 3.158142 1.827199 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 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 -0.787756 -0.856624 2 6 0 0.000000 -0.000000 0.381435 3 6 0 0.000000 0.787756 -0.856624 4 1 0 -0.913600 1.289368 -1.157001 5 1 0 0.913600 1.289368 -1.157001 6 8 0 0.000000 -0.000000 1.577360 7 1 0 0.913600 -1.289368 -1.157001 8 1 0 -0.913600 -1.289368 -1.157001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2474617 7.4826793 5.8922310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8549076521 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390215 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=48341179. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.17D-14 6.67D-09 XBig12= 3.76D+01 3.97D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.17D-14 6.67D-09 XBig12= 1.54D+01 1.07D+00. 15 vectors produced by pass 2 Test12= 1.17D-14 6.67D-09 XBig12= 3.68D-01 1.23D-01. 15 vectors produced by pass 3 Test12= 1.17D-14 6.67D-09 XBig12= 7.31D-03 2.10D-02. 15 vectors produced by pass 4 Test12= 1.17D-14 6.67D-09 XBig12= 4.61D-05 1.58D-03. 15 vectors produced by pass 5 Test12= 1.17D-14 6.67D-09 XBig12= 2.14D-07 1.16D-04. 8 vectors produced by pass 6 Test12= 1.17D-14 6.67D-09 XBig12= 3.38D-10 2.88D-06. 3 vectors produced by pass 7 Test12= 1.17D-14 6.67D-09 XBig12= 8.52D-13 1.91D-07. 1 vectors produced by pass 8 Test12= 1.17D-14 6.67D-09 XBig12= 2.28D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 37.26 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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93739 0.93871 Alpha virt. eigenvalues -- 0.95646 0.96367 1.09355 1.09430 1.09964 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75607 1.75942 1.85873 Alpha virt. eigenvalues -- 1.90826 2.03572 2.15109 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28296 2.30831 2.33164 2.35877 2.37659 Alpha virt. eigenvalues -- 2.54511 2.55464 2.57440 2.74054 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84482 2.90217 2.93473 3.04238 Alpha virt. eigenvalues -- 3.08726 3.11524 3.15235 3.15920 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42097 3.42702 3.46927 Alpha virt. eigenvalues -- 3.57290 3.60963 3.67558 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09522 4.22352 4.39633 4.80376 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88154 23.97727 Alpha virt. eigenvalues -- 24.17236 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026918 0.253964 0.179612 -0.024735 -0.024735 -0.063439 2 C 0.253964 4.932395 0.253964 0.005453 0.005453 0.376049 3 C 0.179612 0.253964 5.026918 0.382057 0.382057 -0.063439 4 H -0.024735 0.005453 0.382057 0.558213 -0.030153 0.004187 5 H -0.024735 0.005453 0.382057 -0.030153 0.558213 0.004187 6 O -0.063439 0.376049 -0.063439 0.004187 0.004187 8.113069 7 H 0.382057 0.005453 -0.024735 0.002795 -0.007961 0.004187 8 H 0.382057 0.005453 -0.024735 -0.007961 0.002795 0.004187 7 8 1 C 0.382057 0.382057 2 C 0.005453 0.005453 3 C -0.024735 -0.024735 4 H 0.002795 -0.007961 5 H -0.007961 0.002795 6 O 0.004187 0.004187 7 H 0.558213 -0.030153 8 H -0.030153 0.558213 Mulliken charges: 1 1 C -0.111700 2 C 0.161817 3 C -0.111700 4 H 0.110143 5 H 0.110143 6 O -0.378989 7 H 0.110143 8 H 0.110143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108586 2 C 0.161817 3 C 0.108586 6 O -0.378989 APT charges: 1 1 C -0.170527 2 C 0.911583 3 C -0.170527 4 H 0.035167 5 H 0.035167 6 O -0.711196 7 H 0.035167 8 H 0.035167 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100193 2 C 0.911583 3 C -0.100193 6 O -0.711196 Electronic spatial extent (au): = 241.7081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1801 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2846 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4809 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3386 ZZZZ= -202.1138 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2673 XXZZ= -34.0459 YYZZ= -45.1587 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088549076521D+02 E-N=-6.658922826402D+02 KE= 1.911782623616D+02 Symmetry A1 KE= 1.411650108388D+02 Symmetry A2 KE= 2.149948312355D+00 Symmetry B1 KE= 5.720561976895D+00 Symmetry B2 KE= 4.214274123356D+01 Exact polarizability: 28.947 -0.000 38.477 0.000 0.000 44.359 Approx polarizability: 40.940 -0.000 52.589 0.000 -0.000 66.725 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 --- -1.4726 -1.4606 -1.1101 -0.0008 0.0009 0.0017 Low frequencies --- 306.4136 503.4466 645.9610 Diagonal vibrational polarizability: 1.3803448 3.5221147 3.5430326 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 B1 B2 A2 Frequencies -- 306.4136 503.4466 645.9610 Red. masses -- 2.3154 3.8383 1.1220 Frc consts -- 0.1281 0.5732 0.2758 IR Inten -- 4.6128 1.2046 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 -0.07 -0.24 -0.07 -0.00 0.00 2 6 0.29 -0.00 0.00 -0.00 -0.22 -0.00 0.00 0.00 -0.00 3 6 -0.03 -0.00 0.00 0.00 -0.07 0.24 0.07 0.00 0.00 4 1 -0.09 0.14 0.44 -0.00 0.04 0.44 -0.16 -0.14 0.45 5 1 -0.09 -0.14 -0.44 0.00 0.04 0.44 -0.16 0.14 -0.45 6 8 -0.16 0.00 -0.00 0.00 0.26 0.00 -0.00 -0.00 -0.00 7 1 -0.09 0.14 -0.44 -0.00 0.04 -0.44 0.16 0.14 0.45 8 1 -0.09 -0.14 0.44 0.00 0.04 -0.44 0.16 -0.14 -0.45 4 5 6 B1 A1 B2 Frequencies -- 702.7092 709.7021 950.6835 Red. masses -- 1.0568 4.3557 3.6147 Frc consts -- 0.3075 1.2926 1.9248 IR Inten -- 0.9352 3.0190 100.5320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 0.00 0.22 -0.20 0.00 -0.17 -0.05 2 6 -0.04 0.00 0.00 0.00 0.00 0.19 -0.00 0.41 -0.00 3 6 -0.03 -0.00 -0.00 0.00 -0.22 -0.20 0.00 -0.17 0.05 4 1 0.22 0.45 0.01 0.04 -0.24 -0.35 0.02 0.09 0.43 5 1 0.22 -0.45 -0.01 -0.04 -0.24 -0.35 -0.02 0.09 0.43 6 8 0.02 0.00 0.00 -0.00 -0.00 0.25 0.00 -0.07 -0.00 7 1 0.22 0.45 -0.01 -0.04 0.24 -0.35 0.02 0.09 -0.43 8 1 0.22 -0.45 0.01 0.04 0.24 -0.35 -0.02 0.09 -0.43 7 8 9 A1 A1 B2 Frequencies -- 1006.6537 1047.9210 1061.8688 Red. masses -- 1.4740 2.8339 1.8950 Frc consts -- 0.8800 1.8336 1.2589 IR Inten -- 19.5546 5.6293 12.9752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.05 0.00 -0.19 -0.16 -0.00 -0.00 0.19 2 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 -0.11 -0.00 3 6 -0.00 -0.13 -0.05 -0.00 0.19 -0.16 -0.00 -0.00 -0.19 4 1 -0.00 0.17 0.46 0.03 0.44 0.11 -0.03 0.29 0.38 5 1 0.00 0.17 0.46 -0.03 0.44 0.11 0.03 0.29 0.38 6 8 -0.00 -0.00 -0.03 -0.00 -0.00 0.17 -0.00 0.01 -0.00 7 1 0.00 -0.17 0.46 -0.03 -0.44 0.11 -0.03 0.29 -0.38 8 1 -0.00 -0.17 0.46 0.03 -0.44 0.11 0.03 0.29 -0.38 10 11 12 B1 A2 B2 Frequencies -- 1106.4403 1161.0473 1418.0843 Red. masses -- 1.7045 1.2141 1.0895 Frc consts -- 1.2294 0.9643 1.2909 IR Inten -- 0.1147 0.0000 6.2842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 -0.00 0.10 0.00 0.00 0.00 -0.05 -0.02 2 6 0.21 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 6 -0.10 -0.00 0.00 -0.10 -0.00 0.00 0.00 -0.05 0.02 4 1 0.07 0.01 -0.48 0.05 0.43 0.25 0.29 0.36 -0.19 5 1 0.07 -0.01 0.48 0.05 -0.43 -0.25 -0.29 0.36 -0.19 6 8 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.48 -0.05 -0.43 0.25 0.29 0.36 0.19 8 1 0.07 -0.01 -0.48 -0.05 0.43 -0.25 -0.29 0.36 0.19 13 14 15 A1 A1 B2 Frequencies -- 1434.9040 1912.3412 3108.7084 Red. masses -- 1.1653 12.4653 1.0499 Frc consts -- 1.4136 26.8587 5.9779 IR Inten -- 3.9189 362.9219 2.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.05 0.00 -0.06 -0.10 -0.00 0.04 0.02 2 6 0.00 -0.00 0.01 0.00 -0.00 0.83 -0.00 0.00 0.00 3 6 -0.00 -0.06 0.05 0.00 0.06 -0.10 -0.00 0.04 -0.02 4 1 0.29 0.34 -0.21 -0.10 0.01 0.04 0.42 -0.22 0.14 5 1 -0.29 0.34 -0.21 0.10 0.01 0.04 -0.42 -0.22 0.14 6 8 -0.00 0.00 -0.03 0.00 0.00 -0.49 0.00 -0.00 0.00 7 1 -0.29 -0.34 -0.21 0.10 -0.01 0.04 0.42 -0.22 -0.14 8 1 0.29 -0.34 -0.21 -0.10 -0.01 0.04 -0.42 -0.22 -0.14 16 17 18 A1 A2 B1 Frequencies -- 3108.8292 3186.0437 3199.1087 Red. masses -- 1.0558 1.1170 1.1143 Frc consts -- 6.0121 6.6806 6.7191 IR Inten -- 0.9373 0.0000 1.7843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.02 0.07 -0.00 0.00 -0.07 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.04 -0.02 -0.07 0.00 -0.00 -0.07 -0.00 0.00 4 1 0.43 -0.22 0.14 0.42 -0.23 0.14 0.42 -0.23 0.14 5 1 -0.43 -0.22 0.14 0.42 0.23 -0.14 0.42 0.23 -0.14 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.43 0.22 0.14 -0.42 0.23 0.14 0.42 -0.23 -0.14 8 1 0.43 0.22 0.14 -0.42 -0.23 -0.14 0.42 0.23 0.14 ------------------- - 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 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.134195 241.189170 306.291660 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.97172 0.35911 0.28278 Rotational constants (GHZ): 20.24746 7.48268 5.89223 Zero-point vibrational energy 158929.1 (Joules/Mol) 37.98496 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 440.86 724.35 929.39 1011.04 1021.10 (Kelvin) 1367.82 1448.35 1507.72 1527.79 1591.92 1670.49 2040.31 2064.51 2751.43 4472.74 4472.91 4584.01 4602.80 Zero-point correction= 0.060533 (Hartree/Particle) Thermal correction to Energy= 0.064554 Thermal correction to Enthalpy= 0.065498 Thermal correction to Gibbs Free Energy= 0.035318 Sum of electronic and zero-point Energies= -191.883857 Sum of electronic and thermal Energies= -191.879836 Sum of electronic and thermal Enthalpies= -191.878892 Sum of electronic and thermal Free Energies= -191.909073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.508 13.599 63.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 22.025 Vibrational 38.731 7.638 3.504 Vibration 1 0.697 1.662 1.382 Vibration 2 0.859 1.242 0.650 Q Log10(Q) Ln(Q) Total Bot 0.568973D-16 -16.244909 -37.405284 Total V=0 0.396518D+12 11.598263 26.705986 Vib (Bot) 0.237666D-27 -27.624034 -63.606688 Vib (Bot) 1 0.618394D+00 -0.208734 -0.480629 Vib (Bot) 2 0.325455D+00 -0.487509 -1.122530 Vib (V=0) 0.165629D+01 0.219137 0.504583 Vib (V=0) 1 0.129524D+01 0.112351 0.258698 Vib (V=0) 2 0.109659D+01 0.040045 0.092207 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217041 16.617851 Rotational 0.145239D+05 4.162084 9.583553 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C2V ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C2V Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.778416 Inertia moments : X= 85.77040 , Y= 67.53985 , Z= 24.96012 Representation : Il Representation, Iz < Iy < Ix 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 ----------------- Z Translation 6 Vibrations with frequencies: 3108.83 1912.34 1434.90 1047.92 1006.65 709.70 Representation A2 ----------------- X Rotation 3 Vibrations with frequencies: 3186.04 1161.05 645.96 Representation B1 ----------------- X Translation Y Rotation 4 Vibrations with frequencies: 3199.11 1106.44 702.71 306.41 Representation B2 ----------------- Y Translation Z Rotation 5 Vibrations with frequencies: 3108.71 1418.08 1061.87 950.68 503.45 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) | 13| 18| 9| 12| 6| 17| 5| 4| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 11| 8| 15| 3| 2| 14| 1| 7| 10| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) Analysis of symmetry-allowed terms ---------------------------------- ================================================== 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 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 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 0.187450D-02 -0.247444D-01 0.638516D-02 -0.222708D+00 -0.501973D+00 15 -0.335684D-01 0.300954D-02 0.585396D-01 0.344103D+00 0.742869D+00 16 -0.470826D+00 0.179546D+00 0.719809D+00 0.109532D+00 -0.179596D+00 17 -0.256943D+00 -0.735747D+00 0.347894D+00 0.580267D-01 -0.781753D-01 18 -0.107057D+00 0.628687D+00 0.243922D+00 0.318294D+00 -0.242457D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 -0.397724D-02 -0.407613D+00 -0.300893D+00 0.000000D+00 11 0.000000D+00 -0.315744D+00 0.576687D+00 0.190390D+00 0.000000D+00 12 0.000000D+00 -0.249074D+00 -0.379987D+00 0.750884D+00 0.000000D+00 13 0.000000D+00 -0.303213D+00 0.364673D+00 -0.318905D+00 0.000000D+00 14 -0.662142D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.144061D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.426366D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 -0.511753D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.611293D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 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 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.229444D-01 -0.747589D-01 0.524989D+00 -0.247673D+00 -0.669297D+00 11 -0.694452D+00 -0.519119D+00 -0.305500D+00 0.239221D+00 0.128925D+00 12 0.110882D+00 -0.143920D+00 -0.219138D+00 0.137733D+00 0.351455D+00 13 -0.496932D+00 0.806861D+00 -0.220669D+00 -0.757126D-01 -0.799462D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.123681D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 -0.284531D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.807784D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 -0.704206D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 -0.193107D-01 -0.302719D+00 -0.825799D+00 0.000000D+00 15 0.000000D+00 0.481449D+00 -0.330575D+00 -0.318713D+00 0.000000D+00 16 0.000000D+00 -0.670892D+00 -0.355226D+00 -0.353106D+00 0.000000D+00 17 0.000000D+00 -0.310103D+00 0.237095D-01 -0.106519D+00 0.000000D+00 18 0.000000D+00 -0.163169D+00 0.211022D+00 -0.637583D-01 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 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 0.000000D+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 -0.396912D-01 -0.440862D-01 0.836836D+00 0.254165D+00 0.395105D+00 8 0.768921D+00 -0.825616D-02 0.242345D+00 -0.218588D+00 0.262344D+00 9 -0.419490D+00 -0.987961D-02 0.142247D+00 -0.334747D-01 0.266422D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 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 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 -0.609992D-02 0.000000D+00 8 -0.176839D+00 0.000000D+00 0.000000D+00 9 -0.954974D-01 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 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 -0.381059D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.874334D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.315645D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.225248D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.895244D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.120251D+00 0.941156D+00 0.117343D+00 0.000000D+00 15 0.135068D+00 0.147040D+00 0.206838D+00 0.000000D+00 0.000000D+00 16 0.103939D+00 -0.260645D+00 0.235613D+00 0.000000D+00 0.000000D+00 17 -0.595729D+00 0.370771D-01 -0.573862D+00 0.000000D+00 0.000000D+00 18 0.197443D+00 0.151438D+00 0.458084D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 42 Coriolis couplings larger than .100D-02 along the X axis 39 Coriolis couplings larger than .100D-02 along the Y axis 38 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) -0.96371 0.00000 -3.26050 -0.00000 0.00000 -3.82891 Q( 2) -3.07508 -0.00000 -3.54384 -0.00000 -0.00000 0.87117 Q( 3) -0.36459 -0.00000 -3.46350 -0.00000 0.00000 -0.90308 Q( 4) 15.65206 0.00000 8.48590 -0.00000 0.00000 6.90766 Q( 5) -5.82787 0.00000 -3.05905 -0.00000 -0.00000 -2.73602 Q( 6) -7.32208 0.00000 -12.39377 0.00000 0.00000 5.32953 Q( 7) -0.00000 -1.58896 -0.00000 0.00000 0.00000 -0.00000 Q( 8) -0.00000 2.85144 -0.00000 -0.00000 -0.00000 -0.00000 Q( 9) -0.00000 -0.99460 -0.00000 0.00000 0.00000 0.00000 Q( 10) 0.00000 0.00000 0.00000 0.99018 0.00000 -0.00000 Q( 11) -0.00000 0.00000 -0.00000 2.69935 0.00000 0.00000 Q( 12) 0.00000 0.00000 0.00000 0.06830 -0.00000 -0.00000 Q( 13) -0.00000 0.00000 -0.00000 2.12533 -0.00000 0.00000 Q( 14) -0.00000 0.00000 -0.00000 0.00000 -0.53802 -0.00000 Q( 15) 0.00000 0.00000 0.00000 0.00000 1.03394 0.00000 Q( 16) -0.00000 -0.00000 -0.00000 -0.00000 2.21120 -0.00000 Q( 17) -0.00000 0.00000 -0.00000 0.00000 -3.37080 -0.00000 Q( 18) 0.00000 -0.00000 0.00000 -0.00000 -6.85726 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(z) B(y) C(x) Q( 1) -0.00089 -0.00010 -0.00003 Q( 2) -0.00001 -0.00023 -0.00016 Q( 3) 0.00044 -0.00007 -0.00027 Q( 4) -0.00040 0.00014 -0.00014 Q( 5) 0.00045 0.00000 0.00027 Q( 6) -0.00122 -0.00025 -0.00008 Q( 7) -0.00106 -0.00012 -0.00002 Q( 8) -0.00056 -0.00022 -0.00101 Q( 9) 0.00100 0.00028 0.00151 Q( 10) -0.00105 -0.00012 -0.00002 Q( 11) -0.00468 -0.00009 0.00092 Q( 12) 0.00162 0.00015 -0.00148 Q( 13) 0.00383 0.00043 0.00009 Q( 14) -0.00083 -0.00010 -0.00003 Q( 15) 0.00071 -0.00011 -0.00027 Q( 16) 0.00001 0.00030 0.00008 Q( 17) 0.00302 -0.00004 0.00000 Q( 18) -0.00260 -0.00031 0.00044 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(z) B(y) C(x) Q( 1) -26.65929 -3.12201 -0.78656 Q( 2) -0.24584 -6.97131 -4.69095 Q( 3) 13.06789 -1.99792 -8.10028 Q( 4) -11.90803 4.29177 -4.14925 Q( 5) 13.34284 0.05627 8.21249 Q( 6) -36.65040 -7.36502 -2.28668 Q( 7) -31.90485 -3.47168 -0.62509 Q( 8) -16.78826 -6.63718 -30.28079 Q( 9) 29.95740 8.29750 45.33167 Q( 10) -31.61027 -3.47288 -0.66299 Q( 11) -140.21004 -2.66497 27.70883 Q( 12) 48.58853 4.41881 -44.28085 Q( 13) 114.90927 12.92975 2.66275 Q( 14) -25.03006 -2.98223 -0.79411 Q( 15) 21.26018 -3.15842 -8.02024 Q( 16) 0.19103 9.03613 2.35961 Q( 17) 90.67685 -1.08237 0.03562 Q( 18) -78.08394 -9.41200 13.18748 ================================================== 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 -0.5398717975D-05 -0.1618494932D+00 TauP bbaa -0.2282050809D-05 -0.6841416213D-01 TauP bbbb -0.3592755602D-06 -0.1077081033D-01 TauP ccaa -0.6056563188D-06 -0.1815711965D-01 TauP ccbb -0.1941118415D-06 -0.5819326610D-02 TauP cccc -0.1295215114D-06 -0.3882957226D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.7784155016 | [2B-A-C]/[A-C] Delta : 0.1107922492 | [B-C]/[A-C] Sigma : -17.0513827355 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.6109963394D-07 0.1831720944D-02 DELTA K : 0.7014240193D-06 0.2102816308D-01 DELTA JK : 0.5871558405D-06 0.1760248927D-01 delta J : -0.1435962805D-07 -0.4304908189D-03 delta K : -0.3023718920D-06 -0.9064881272D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.675382625 0.675382600 20247.46097 b 0.249595314 0.249595541 7482.68606 c 0.196543669 0.196543467 5892.22491 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5795671555D-07 0.1737498621D-02 DJK 0.6060133508D-06 0.1816782320D-01 DK 0.6857094273D-06 0.2055705147D-01 dJ -0.1435962805D-07 -0.4304908189D-03 R5 0.9759484161D-07 0.2925819745D-02 R6 -0.1571459195D-08 -0.4711116147D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.5223314210D-07 0.1565910206D-02 D JK : 0.6403547916D-06 0.1919735370D-01 D K : 0.6570915601D-06 0.1969910939D-01 d 1 : 0.1435962805D-07 0.4304908189D-03 d 2 : -0.4433245923D-08 -0.1329053692D-03 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 0.675382625 0.675382644 20247.46229 b 0.249595314 0.249594918 7482.66740 c 0.196543669 0.196544054 5892.24251 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.3238037784D-07 0.9707393064D-03 DJK 0.2380674037D-06 0.7137081213D-02 DK 0.1079231712D-05 0.3235455277D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5795671555D-07 0.1737498621D-02 DJK 0.6060133508D-06 0.1816782320D-01 DK 0.6857094273D-06 0.2055705147D-01 dJ -0.1435962805D-07 -0.4304908189D-03 R5 0.9759484161D-07 0.2925819745D-02 R6 -0.1571459195D-08 -0.4711116147D-04 ================================================== 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 0.019364 0.019364 0.101913 2 0.031480 0.031486 0.269336 3 0.041954 0.042036 0.478387 4 0.057447 0.058183 0.896950 5 0.059802 0.060738 0.971998 6 0.084824 0.090533 1.955569 7 0.018895 0.018895 0.097034 8 0.051849 0.052233 0.730677 9 0.093194 0.101830 2.360547 10 0.018818 0.018818 0.096243 11 0.054408 0.054933 0.804580 12 0.085668 0.091638 1.994684 13 0.196465 0.312476 10.490813 14 0.019365 0.019365 0.101921 15 0.042451 0.042542 0.489803 16 0.056692 0.057371 0.873542 17 0.063323 0.064625 1.089817 18 0.119575 0.142675 3.886140 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.019904 0.020490 Y(1) (Angs) 0.030995 0.031560 Z(1) (Angs) 0.035088 0.036688 X(2) (Angs) 0.049481 0.060356 Y(2) (Angs) 0.036374 0.037686 Z(2) (Angs) 0.026663 0.026914 X(3) (Angs) 0.019904 0.020490 Y(3) (Angs) 0.030995 0.031560 Z(3) (Angs) 0.035088 0.036688 X(4) (Angs) 0.085258 0.086768 Y(4) (Angs) 0.117553 0.120613 Z(4) (Angs) 0.142028 0.154186 X(5) (Angs) 0.085258 0.086768 Y(5) (Angs) 0.117553 0.120613 Z(5) (Angs) 0.142028 0.154186 X(6) (Angs) 0.024409 0.030593 Y(6) (Angs) 0.024491 0.026670 Z(6) (Angs) 0.026269 0.026753 X(7) (Angs) 0.085258 0.086768 Y(7) (Angs) 0.117553 0.120613 Z(7) (Angs) 0.142028 0.154186 X(8) (Angs) 0.085258 0.086768 Y(8) (Angs) 0.117553 0.120613 Z(8) (Angs) 0.142028 0.154186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000123 0.000000000 0.000000429 2 6 0.000000386 -0.000000000 -0.000000667 3 6 -0.000000311 0.000000000 0.000000321 4 1 -0.000000012 -0.000000028 -0.000000028 5 1 -0.000000012 0.000000028 -0.000000028 6 8 0.000000011 -0.000000000 -0.000000020 7 1 0.000000030 0.000000028 -0.000000004 8 1 0.000000030 -0.000000028 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000667 RMS 0.000000204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547542835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000078 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000087 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944389580 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786994D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.99D-08 5.18D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.12D-11 1.33D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.31D-14 7.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19942 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03801 0.03812 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20029 0.22033 0.24756 0.27540 Alpha virt. eigenvalues -- 0.28067 0.28333 0.29975 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52511 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61631 Alpha virt. eigenvalues -- 0.61707 0.64719 0.65485 0.74100 0.76226 Alpha virt. eigenvalues -- 0.76535 0.88901 0.92548 0.93728 0.93882 Alpha virt. eigenvalues -- 0.95647 0.96366 1.09354 1.09427 1.09968 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23016 1.23378 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48369 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65022 1.66359 1.75607 1.75941 1.85872 Alpha virt. eigenvalues -- 1.90826 2.03571 2.15109 2.18960 2.19170 Alpha virt. eigenvalues -- 2.28289 2.30830 2.33170 2.35876 2.37659 Alpha virt. eigenvalues -- 2.54512 2.55463 2.57439 2.74054 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84481 2.90217 2.93474 3.04237 Alpha virt. eigenvalues -- 3.08727 3.11522 3.15237 3.15920 3.30924 Alpha virt. eigenvalues -- 3.39094 3.39602 3.42097 3.42702 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60963 3.67558 3.72305 3.88520 Alpha virt. eigenvalues -- 4.00584 4.09520 4.22351 4.39634 4.80376 Alpha virt. eigenvalues -- 5.05466 5.21569 5.95709 6.78173 6.79069 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88152 23.97725 Alpha virt. eigenvalues -- 24.17235 49.99049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026945 0.253951 0.179603 -0.024624 -0.024846 -0.063439 2 C 0.253951 4.932409 0.253951 0.005196 0.005710 0.376060 3 C 0.179603 0.253951 5.026945 0.382177 0.381934 -0.063439 4 H -0.024624 0.005196 0.382177 0.558139 -0.030153 0.004213 5 H -0.024846 0.005710 0.381934 -0.030153 0.558287 0.004161 6 O -0.063439 0.376060 -0.063439 0.004213 0.004161 8.113059 7 H 0.381934 0.005710 -0.024846 0.002795 -0.007987 0.004161 8 H 0.382177 0.005196 -0.024624 -0.007934 0.002795 0.004213 7 8 1 C 0.381934 0.382177 2 C 0.005710 0.005196 3 C -0.024846 -0.024624 4 H 0.002795 -0.007934 5 H -0.007987 0.002795 6 O 0.004161 0.004213 7 H 0.558287 -0.030153 8 H -0.030153 0.558139 Mulliken charges: 1 1 C -0.111702 2 C 0.161815 3 C -0.111702 4 H 0.110191 5 H 0.110097 6 O -0.378989 7 H 0.110097 8 H 0.110191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108587 2 C 0.161815 3 C 0.108587 6 O -0.378989 APT charges: 1 1 C -0.170523 2 C 0.911572 3 C -0.170523 4 H 0.034945 5 H 0.035388 6 O -0.711192 7 H 0.035388 8 H 0.034945 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100190 2 C 0.911572 3 C -0.100190 6 O -0.711192 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0033 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6684 XY= 0.0000 XZ= -0.0047 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= -0.0047 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.0000 ZZZ= -1.1803 XYY= -0.0115 XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0301 YZZ= -0.0000 YYZ= -1.4809 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8848 YYYY= -93.3388 ZZZZ= -202.1138 XXXY= 0.0000 XXXZ= 0.0180 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0082 ZZZY= -0.0000 XXYY= -18.2674 XXZZ= -34.0460 YYZZ= -45.1588 XXYZ= -0.0000 YYXZ= 0.0036 ZZXY= -0.0000 N-N= 1.088547542835D+02 E-N=-6.658919537636D+02 KE= 1.911782242343D+02 Exact polarizability: 28.947 -0.000 38.477 -0.022 0.000 44.359 Approx polarizability: 40.941 0.000 52.590 -0.045 0.000 66.726 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 0.000013756 -0.000002471 0.000000409 2 6 -0.000154051 0.000000000 0.000002250 3 6 0.000013756 0.000002471 0.000000409 4 1 0.000006855 -0.000007525 -0.000018969 5 1 0.000001538 0.000005326 0.000020097 6 8 0.000109752 -0.000000000 -0.000005323 7 1 0.000001538 -0.000005326 0.000020097 8 1 0.000006855 0.000007525 -0.000018969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154051 RMS 0.000039790 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547542834 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000078 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000087 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944389580 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786994D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.99D-08 5.18D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.12D-11 1.34D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.35D-14 7.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19942 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03801 0.03812 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20029 0.22033 0.24756 0.27540 Alpha virt. eigenvalues -- 0.28067 0.28333 0.29975 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52511 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61631 Alpha virt. eigenvalues -- 0.61707 0.64719 0.65485 0.74100 0.76226 Alpha virt. eigenvalues -- 0.76535 0.88901 0.92548 0.93728 0.93882 Alpha virt. eigenvalues -- 0.95647 0.96366 1.09354 1.09427 1.09968 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23016 1.23378 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48369 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65022 1.66359 1.75607 1.75941 1.85872 Alpha virt. eigenvalues -- 1.90826 2.03571 2.15109 2.18960 2.19170 Alpha virt. eigenvalues -- 2.28289 2.30830 2.33170 2.35876 2.37659 Alpha virt. eigenvalues -- 2.54512 2.55463 2.57439 2.74054 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84481 2.90217 2.93474 3.04237 Alpha virt. eigenvalues -- 3.08727 3.11522 3.15237 3.15920 3.30924 Alpha virt. eigenvalues -- 3.39094 3.39602 3.42097 3.42702 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60963 3.67558 3.72305 3.88520 Alpha virt. eigenvalues -- 4.00584 4.09520 4.22351 4.39634 4.80376 Alpha virt. eigenvalues -- 5.05466 5.21569 5.95709 6.78173 6.79069 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88152 23.97725 Alpha virt. eigenvalues -- 24.17235 49.99049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026945 0.253951 0.179603 -0.024846 -0.024624 -0.063439 2 C 0.253951 4.932409 0.253951 0.005710 0.005196 0.376060 3 C 0.179603 0.253951 5.026945 0.381934 0.382177 -0.063439 4 H -0.024846 0.005710 0.381934 0.558287 -0.030153 0.004161 5 H -0.024624 0.005196 0.382177 -0.030153 0.558139 0.004213 6 O -0.063439 0.376060 -0.063439 0.004161 0.004213 8.113059 7 H 0.382177 0.005196 -0.024624 0.002795 -0.007934 0.004213 8 H 0.381934 0.005710 -0.024846 -0.007987 0.002795 0.004161 7 8 1 C 0.382177 0.381934 2 C 0.005196 0.005710 3 C -0.024624 -0.024846 4 H 0.002795 -0.007987 5 H -0.007934 0.002795 6 O 0.004213 0.004161 7 H 0.558139 -0.030153 8 H -0.030153 0.558287 Mulliken charges: 1 1 C -0.111702 2 C 0.161815 3 C -0.111702 4 H 0.110097 5 H 0.110191 6 O -0.378989 7 H 0.110191 8 H 0.110097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108587 2 C 0.161815 3 C 0.108587 6 O -0.378989 APT charges: 1 1 C -0.170523 2 C 0.911572 3 C -0.170523 4 H 0.035388 5 H 0.034945 6 O -0.711192 7 H 0.034945 8 H 0.035388 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100190 2 C 0.911572 3 C -0.100190 6 O -0.711192 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0033 Y= -0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6684 XY= -0.0000 XZ= 0.0047 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0000 XZ= 0.0047 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0041 YYY= -0.0000 ZZZ= -1.1803 XYY= 0.0115 XXY= -0.0000 XXZ= -0.2846 XZZ= -0.0301 YZZ= 0.0000 YYZ= -1.4809 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8848 YYYY= -93.3388 ZZZZ= -202.1138 XXXY= -0.0000 XXXZ= -0.0180 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0082 ZZZY= 0.0000 XXYY= -18.2674 XXZZ= -34.0460 YYZZ= -45.1588 XXYZ= 0.0000 YYXZ= -0.0036 ZZXY= 0.0000 N-N= 1.088547542834D+02 E-N=-6.658919537634D+02 KE= 1.911782242343D+02 Exact polarizability: 28.947 -0.000 38.477 0.022 0.000 44.359 Approx polarizability: 40.941 -0.000 52.590 0.045 -0.000 66.726 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 -0.000013756 -0.000002471 0.000000409 2 6 0.000154051 -0.000000000 0.000002250 3 6 -0.000013756 0.000002471 0.000000409 4 1 -0.000001538 0.000005326 0.000020097 5 1 -0.000006855 -0.000007525 -0.000018969 6 8 -0.000109752 0.000000000 -0.000005323 7 1 -0.000006855 0.000007525 -0.000018969 8 1 -0.000001538 -0.000005326 0.000020097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154051 RMS 0.000039790 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548367277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 -0.000063 0.000000 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944388502 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787093D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.01D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.15D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.40D-14 6.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19951 -10.19913 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64720 0.65485 0.74104 0.76225 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93737 0.93871 Alpha virt. eigenvalues -- 0.95647 0.96368 1.09354 1.09430 1.09965 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48370 1.51120 1.59924 Alpha virt. eigenvalues -- 1.65024 1.66359 1.75607 1.75942 1.85872 Alpha virt. eigenvalues -- 1.90826 2.03572 2.15109 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28294 2.30831 2.33164 2.35879 2.37659 Alpha virt. eigenvalues -- 2.54512 2.55462 2.57440 2.74053 2.74193 Alpha virt. eigenvalues -- 2.80597 2.84481 2.90217 2.93473 3.04238 Alpha virt. eigenvalues -- 3.08726 3.11523 3.15235 3.15920 3.30921 Alpha virt. eigenvalues -- 3.39094 3.39602 3.42097 3.42703 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60963 3.67558 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00584 4.09521 4.22352 4.39633 4.80376 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97727 Alpha virt. eigenvalues -- 24.17235 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027437 0.252624 0.179603 -0.024725 -0.024725 -0.063171 2 C 0.252624 4.932404 0.255293 0.005409 0.005409 0.376047 3 C 0.179603 0.255293 5.026434 0.382063 0.382063 -0.063706 4 H -0.024725 0.005409 0.382063 0.558245 -0.030149 0.004183 5 H -0.024725 0.005409 0.382063 -0.030149 0.558245 0.004183 6 O -0.063171 0.376047 -0.063706 0.004183 0.004183 8.113072 7 H 0.382050 0.005498 -0.024745 0.002795 -0.007960 0.004191 8 H 0.382050 0.005498 -0.024745 -0.007960 0.002795 0.004191 7 8 1 C 0.382050 0.382050 2 C 0.005498 0.005498 3 C -0.024745 -0.024745 4 H 0.002795 -0.007960 5 H -0.007960 0.002795 6 O 0.004191 0.004191 7 H 0.558180 -0.030158 8 H -0.030158 0.558180 Mulliken charges: 1 1 C -0.111142 2 C 0.161818 3 C -0.112261 4 H 0.110139 5 H 0.110139 6 O -0.378990 7 H 0.110148 8 H 0.110148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109155 2 C 0.161818 3 C 0.108017 6 O -0.378990 APT charges: 1 1 C -0.170033 2 C 0.911576 3 C -0.171017 4 H 0.035201 5 H 0.035201 6 O -0.711193 7 H 0.035133 8 H 0.035133 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099767 2 C 0.911576 3 C -0.100616 6 O -0.711193 Electronic spatial extent (au): = 241.7083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0017 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= 0.0000 YZ= 0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= 0.0000 YZ= 0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0176 ZZZ= -1.1802 XYY= 0.0000 XXY= 0.0036 XXZ= -0.2846 XZZ= -0.0000 YZZ= -0.0159 YYZ= -1.4810 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3388 ZZZZ= -202.1140 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0853 ZZZX= 0.0000 ZZZY= -0.0552 XXYY= -18.2673 XXZZ= -34.0460 YYZZ= -45.1587 XXYZ= -0.0213 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.088548367277D+02 E-N=-6.658921348394D+02 KE= 1.911782510614D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 0.033 44.359 Approx polarizability: 40.941 -0.000 52.590 0.000 0.068 66.726 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 0.000077862 0.000260863 2 6 -0.000000000 0.000240741 0.000002727 3 6 0.000000000 0.000077057 -0.000262109 4 1 0.000000611 -0.000004214 -0.000040437 5 1 -0.000000611 -0.000004214 -0.000040437 6 8 -0.000000000 -0.000379776 -0.000002227 7 1 0.000000126 -0.000003727 0.000040810 8 1 -0.000000126 -0.000003727 0.000040810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379776 RMS 0.000122068 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548367282 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 -0.000027 -0.000000 Rot= 1.000000 0.000063 -0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944388502 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787094D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.01D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.15D-11 1.18D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.38D-14 6.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19951 -10.19913 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64720 0.65485 0.74104 0.76225 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93737 0.93871 Alpha virt. eigenvalues -- 0.95647 0.96368 1.09354 1.09430 1.09965 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48370 1.51120 1.59924 Alpha virt. eigenvalues -- 1.65024 1.66359 1.75607 1.75942 1.85872 Alpha virt. eigenvalues -- 1.90826 2.03572 2.15109 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28294 2.30831 2.33164 2.35879 2.37659 Alpha virt. eigenvalues -- 2.54512 2.55462 2.57440 2.74053 2.74193 Alpha virt. eigenvalues -- 2.80597 2.84481 2.90217 2.93473 3.04238 Alpha virt. eigenvalues -- 3.08726 3.11523 3.15235 3.15920 3.30921 Alpha virt. eigenvalues -- 3.39094 3.39602 3.42097 3.42703 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60963 3.67558 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00584 4.09521 4.22352 4.39633 4.80376 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97727 Alpha virt. eigenvalues -- 24.17235 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026434 0.255293 0.179603 -0.024745 -0.024745 -0.063706 2 C 0.255293 4.932404 0.252624 0.005498 0.005498 0.376047 3 C 0.179603 0.252624 5.027437 0.382050 0.382050 -0.063171 4 H -0.024745 0.005498 0.382050 0.558180 -0.030158 0.004191 5 H -0.024745 0.005498 0.382050 -0.030158 0.558180 0.004191 6 O -0.063706 0.376047 -0.063171 0.004191 0.004191 8.113072 7 H 0.382063 0.005409 -0.024725 0.002795 -0.007960 0.004183 8 H 0.382063 0.005409 -0.024725 -0.007960 0.002795 0.004183 7 8 1 C 0.382063 0.382063 2 C 0.005409 0.005409 3 C -0.024725 -0.024725 4 H 0.002795 -0.007960 5 H -0.007960 0.002795 6 O 0.004183 0.004183 7 H 0.558245 -0.030149 8 H -0.030149 0.558245 Mulliken charges: 1 1 C -0.112261 2 C 0.161818 3 C -0.111142 4 H 0.110148 5 H 0.110148 6 O -0.378990 7 H 0.110139 8 H 0.110139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108017 2 C 0.161818 3 C 0.109155 6 O -0.378990 APT charges: 1 1 C -0.171017 2 C 0.911576 3 C -0.170033 4 H 0.035133 5 H 0.035133 6 O -0.711193 7 H 0.035201 8 H 0.035201 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100616 2 C 0.911576 3 C -0.099767 6 O -0.711193 Electronic spatial extent (au): = 241.7083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0017 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= -0.0000 XZ= -0.0000 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0000 XZ= -0.0000 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0176 ZZZ= -1.1802 XYY= -0.0000 XXY= -0.0036 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0159 YYZ= -1.4810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3388 ZZZZ= -202.1140 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0853 ZZZX= -0.0000 ZZZY= 0.0552 XXYY= -18.2673 XXZZ= -34.0460 YYZZ= -45.1587 XXYZ= 0.0213 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.088548367282D+02 E-N=-6.658921348404D+02 KE= 1.911782510615D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 -0.033 44.359 Approx polarizability: 40.941 0.000 52.590 -0.000 -0.068 66.726 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 -0.000077057 -0.000262109 2 6 0.000000000 -0.000240741 0.000002727 3 6 -0.000000000 -0.000077862 0.000260863 4 1 -0.000000126 0.000003727 0.000040810 5 1 0.000000126 0.000003727 0.000040810 6 8 0.000000000 0.000379776 -0.000002227 7 1 -0.000000611 0.000004214 -0.000040437 8 1 0.000000611 0.000004214 -0.000040437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379776 RMS 0.000122068 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547700153 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000182 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944387395 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.00D-08 5.20D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.15D-11 1.33D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.34D-14 7.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28178 -10.19942 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20026 0.22034 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41153 0.43769 0.44859 0.46462 0.52511 Alpha virt. eigenvalues -- 0.52905 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61690 0.64719 0.65485 0.74105 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88900 0.92548 0.93737 0.93871 Alpha virt. eigenvalues -- 0.95647 0.96366 1.09353 1.09433 1.09964 Alpha virt. eigenvalues -- 1.10856 1.16604 1.18049 1.23038 1.23358 Alpha virt. eigenvalues -- 1.27910 1.30819 1.48371 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75605 1.75941 1.85873 Alpha virt. eigenvalues -- 1.90824 2.03570 2.15106 2.18957 2.19170 Alpha virt. eigenvalues -- 2.28295 2.30827 2.33163 2.35878 2.37663 Alpha virt. eigenvalues -- 2.54479 2.55492 2.57440 2.74055 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84481 2.90209 2.93484 3.04240 Alpha virt. eigenvalues -- 3.08727 3.11526 3.15227 3.15928 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42092 3.42707 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60965 3.67558 3.72305 3.88519 Alpha virt. eigenvalues -- 4.00585 4.09520 4.22349 4.39631 4.80370 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21235 23.88152 23.97727 Alpha virt. eigenvalues -- 24.17231 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026961 0.253958 0.179593 -0.024785 -0.024682 -0.063439 2 C 0.253958 4.932403 0.253958 0.005469 0.005437 0.376050 3 C 0.179593 0.253958 5.026961 0.381957 0.382145 -0.063439 4 H -0.024785 0.005469 0.381957 0.558223 -0.030153 0.004141 5 H -0.024682 0.005437 0.382145 -0.030153 0.558204 0.004233 6 O -0.063439 0.376050 -0.063439 0.004141 0.004233 8.113067 7 H 0.381957 0.005469 -0.024785 0.002824 -0.007961 0.004141 8 H 0.382145 0.005437 -0.024682 -0.007961 0.002767 0.004233 7 8 1 C 0.381957 0.382145 2 C 0.005469 0.005437 3 C -0.024785 -0.024682 4 H 0.002824 -0.007961 5 H -0.007961 0.002767 6 O 0.004141 0.004233 7 H 0.558223 -0.030153 8 H -0.030153 0.558204 Mulliken charges: 1 1 C -0.111708 2 C 0.161817 3 C -0.111708 4 H 0.110284 5 H 0.110010 6 O -0.378987 7 H 0.110284 8 H 0.110010 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108585 2 C 0.161817 3 C 0.108585 6 O -0.378987 APT charges: 1 1 C -0.170528 2 C 0.911597 3 C -0.170528 4 H 0.035188 5 H 0.035141 6 O -0.711199 7 H 0.035188 8 H 0.035141 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100199 2 C 0.911597 3 C -0.100199 6 O -0.711199 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6684 XY= -0.0060 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8260 YY= 1.3265 ZZ= -4.1525 XY= -0.0060 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1803 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2845 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4809 XYZ= -0.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3392 ZZZZ= -202.1137 XXXY= -0.0330 XXXZ= 0.0000 YYYX= -0.0030 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.2675 XXZZ= -34.0462 YYZZ= -45.1586 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0386 N-N= 1.088547700153D+02 E-N=-6.658919517068D+02 KE= 1.911782020205D+02 Exact polarizability: 28.947 0.001 38.477 -0.000 0.000 44.359 Approx polarizability: 40.941 -0.007 52.590 -0.000 0.000 66.726 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 0.000243677 -0.000003392 -0.000003647 2 6 0.000000000 -0.000000000 0.000002385 3 6 -0.000243677 0.000003392 -0.000003647 4 1 0.000051516 0.000038320 -0.000125747 5 1 0.000039815 -0.000042921 0.000128943 6 8 -0.000000000 0.000000000 -0.000001481 7 1 -0.000051516 -0.000038320 -0.000125747 8 1 -0.000039815 0.000042921 0.000128943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243677 RMS 0.000091011 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547700150 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000182 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944387395 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.00D-08 5.20D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.35D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.49D-14 7.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28178 -10.19942 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20026 0.22034 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41153 0.43769 0.44859 0.46462 0.52511 Alpha virt. eigenvalues -- 0.52905 0.55713 0.57398 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61690 0.64719 0.65485 0.74105 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88900 0.92548 0.93737 0.93871 Alpha virt. eigenvalues -- 0.95647 0.96366 1.09353 1.09433 1.09964 Alpha virt. eigenvalues -- 1.10856 1.16604 1.18049 1.23038 1.23358 Alpha virt. eigenvalues -- 1.27910 1.30819 1.48371 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75605 1.75941 1.85873 Alpha virt. eigenvalues -- 1.90824 2.03570 2.15106 2.18957 2.19170 Alpha virt. eigenvalues -- 2.28295 2.30827 2.33163 2.35878 2.37663 Alpha virt. eigenvalues -- 2.54479 2.55492 2.57440 2.74055 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84481 2.90209 2.93484 3.04240 Alpha virt. eigenvalues -- 3.08727 3.11526 3.15227 3.15928 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42092 3.42707 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60965 3.67558 3.72305 3.88519 Alpha virt. eigenvalues -- 4.00585 4.09520 4.22349 4.39631 4.80370 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21235 23.88152 23.97727 Alpha virt. eigenvalues -- 24.17231 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026961 0.253958 0.179593 -0.024682 -0.024785 -0.063439 2 C 0.253958 4.932403 0.253958 0.005437 0.005469 0.376050 3 C 0.179593 0.253958 5.026961 0.382145 0.381957 -0.063439 4 H -0.024682 0.005437 0.382145 0.558204 -0.030153 0.004233 5 H -0.024785 0.005469 0.381957 -0.030153 0.558223 0.004141 6 O -0.063439 0.376050 -0.063439 0.004233 0.004141 8.113067 7 H 0.382145 0.005437 -0.024682 0.002767 -0.007961 0.004233 8 H 0.381957 0.005469 -0.024785 -0.007961 0.002824 0.004141 7 8 1 C 0.382145 0.381957 2 C 0.005437 0.005469 3 C -0.024682 -0.024785 4 H 0.002767 -0.007961 5 H -0.007961 0.002824 6 O 0.004233 0.004141 7 H 0.558204 -0.030153 8 H -0.030153 0.558223 Mulliken charges: 1 1 C -0.111708 2 C 0.161817 3 C -0.111708 4 H 0.110010 5 H 0.110284 6 O -0.378987 7 H 0.110010 8 H 0.110284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108585 2 C 0.161817 3 C 0.108585 6 O -0.378987 APT charges: 1 1 C -0.170528 2 C 0.911597 3 C -0.170528 4 H 0.035141 5 H 0.035188 6 O -0.711199 7 H 0.035141 8 H 0.035188 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100199 2 C 0.911597 3 C -0.100199 6 O -0.711199 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6684 XY= 0.0060 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8260 YY= 1.3265 ZZ= -4.1525 XY= 0.0060 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1803 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2845 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4809 XYZ= 0.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3392 ZZZZ= -202.1137 XXXY= 0.0330 XXXZ= -0.0000 YYYX= 0.0030 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2675 XXZZ= -34.0462 YYZZ= -45.1586 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0386 N-N= 1.088547700150D+02 E-N=-6.658919517062D+02 KE= 1.911782020205D+02 Exact polarizability: 28.947 -0.001 38.477 -0.000 0.000 44.359 Approx polarizability: 40.941 0.007 52.590 0.000 -0.000 66.726 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 -0.000243677 -0.000003392 -0.000003647 2 6 -0.000000000 0.000000000 0.000002385 3 6 0.000243677 0.000003392 -0.000003647 4 1 -0.000039815 -0.000042921 0.000128943 5 1 -0.000051516 0.000038320 -0.000125747 6 8 0.000000000 -0.000000000 -0.000001481 7 1 0.000039815 0.000042921 0.000128943 8 1 0.000051516 -0.000038320 -0.000125747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243677 RMS 0.000091011 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547630027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000264 -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=39933228. 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) = -191.944386878 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.01D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.15D-11 1.34D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.38D-14 7.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14090 -10.28177 -10.19942 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03803 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18395 Alpha virt. eigenvalues -- 0.19265 0.20028 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41153 0.43769 0.44858 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57396 0.59024 0.61648 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88898 0.92549 0.93688 0.93923 Alpha virt. eigenvalues -- 0.95646 0.96368 1.09355 1.09407 1.09988 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23028 1.23364 Alpha virt. eigenvalues -- 1.27909 1.30820 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65020 1.66364 1.75605 1.75942 1.85874 Alpha virt. eigenvalues -- 1.90823 2.03572 2.15108 2.18960 2.19168 Alpha virt. eigenvalues -- 2.28292 2.30829 2.33154 2.35877 2.37666 Alpha virt. eigenvalues -- 2.54512 2.55464 2.57440 2.74055 2.74191 Alpha virt. eigenvalues -- 2.80595 2.84479 2.90217 2.93472 3.04239 Alpha virt. eigenvalues -- 3.08729 3.11516 3.15244 3.15920 3.30922 Alpha virt. eigenvalues -- 3.39085 3.39609 3.42100 3.42703 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60962 3.67559 3.72304 3.88519 Alpha virt. eigenvalues -- 4.00585 4.09520 4.22348 4.39632 4.80372 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78174 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97726 Alpha virt. eigenvalues -- 24.17232 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026943 0.253965 0.179599 -0.024671 -0.024798 -0.063439 2 C 0.253965 4.932393 0.253965 0.005370 0.005536 0.376049 3 C 0.179599 0.253965 5.026943 0.382177 0.381931 -0.063439 4 H -0.024671 0.005370 0.382177 0.557987 -0.030152 0.004217 5 H -0.024798 0.005536 0.381931 -0.030152 0.558437 0.004157 6 O -0.063439 0.376049 -0.063439 0.004217 0.004157 8.113071 7 H 0.381931 0.005536 -0.024798 0.002796 -0.008087 0.004157 8 H 0.382177 0.005370 -0.024671 -0.007836 0.002796 0.004217 7 8 1 C 0.381931 0.382177 2 C 0.005536 0.005370 3 C -0.024798 -0.024671 4 H 0.002796 -0.007836 5 H -0.008087 0.002796 6 O 0.004157 0.004217 7 H 0.558437 -0.030152 8 H -0.030152 0.557987 Mulliken charges: 1 1 C -0.111707 2 C 0.161819 3 C -0.111707 4 H 0.110112 5 H 0.110181 6 O -0.378990 7 H 0.110181 8 H 0.110112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108586 2 C 0.161819 3 C 0.108586 6 O -0.378990 APT charges: 1 1 C -0.170522 2 C 0.911581 3 C -0.170522 4 H 0.035279 5 H 0.035052 6 O -0.711198 7 H 0.035052 8 H 0.035279 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100192 2 C 0.911581 3 C -0.100192 6 O -0.711198 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1893 ZZ= -28.6685 XY= 0.0000 XZ= -0.0076 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3266 ZZ= -4.1527 XY= 0.0000 XZ= -0.0076 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0117 YYY= -0.0000 ZZZ= -1.1800 XYY= -0.0358 XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0098 YZZ= -0.0000 YYZ= -1.4809 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8848 YYYY= -93.3385 ZZZZ= -202.1144 XXXY= 0.0000 XXXZ= -0.0179 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0058 ZZZY= 0.0000 XXYY= -18.2676 XXZZ= -34.0461 YYZZ= -45.1589 XXYZ= 0.0000 YYXZ= 0.0426 ZZXY= -0.0000 N-N= 1.088547630027D+02 E-N=-6.658919527303D+02 KE= 1.911782075907D+02 Exact polarizability: 28.947 -0.000 38.477 -0.005 0.000 44.359 Approx polarizability: 40.941 0.000 52.590 -0.004 -0.000 66.726 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 0.000120671 -0.000007434 -0.000002687 2 6 0.000185293 -0.000000000 -0.000001280 3 6 0.000120671 0.000007434 -0.000002687 4 1 -0.000068730 -0.000157924 -0.000001629 5 1 -0.000081415 0.000153224 0.000004987 6 8 -0.000126344 -0.000000000 -0.000000061 7 1 -0.000081415 -0.000153224 0.000004987 8 1 -0.000068730 0.000157924 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185293 RMS 0.000091091 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547630068 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000264 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=39933228. 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) = -191.944386878 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.01D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.14D-11 1.34D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.36D-14 7.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14090 -10.28177 -10.19942 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03803 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18395 Alpha virt. eigenvalues -- 0.19265 0.20028 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41153 0.43769 0.44858 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57396 0.59024 0.61648 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88898 0.92549 0.93688 0.93923 Alpha virt. eigenvalues -- 0.95646 0.96368 1.09355 1.09407 1.09988 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23028 1.23364 Alpha virt. eigenvalues -- 1.27909 1.30820 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65020 1.66364 1.75605 1.75942 1.85874 Alpha virt. eigenvalues -- 1.90823 2.03572 2.15108 2.18960 2.19168 Alpha virt. eigenvalues -- 2.28292 2.30829 2.33154 2.35877 2.37666 Alpha virt. eigenvalues -- 2.54512 2.55464 2.57440 2.74055 2.74191 Alpha virt. eigenvalues -- 2.80595 2.84479 2.90217 2.93472 3.04239 Alpha virt. eigenvalues -- 3.08729 3.11516 3.15244 3.15920 3.30922 Alpha virt. eigenvalues -- 3.39085 3.39609 3.42100 3.42703 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60962 3.67559 3.72304 3.88519 Alpha virt. eigenvalues -- 4.00585 4.09520 4.22348 4.39632 4.80372 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78174 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97726 Alpha virt. eigenvalues -- 24.17232 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026943 0.253965 0.179599 -0.024798 -0.024671 -0.063439 2 C 0.253965 4.932393 0.253965 0.005536 0.005370 0.376049 3 C 0.179599 0.253965 5.026943 0.381931 0.382177 -0.063439 4 H -0.024798 0.005536 0.381931 0.558437 -0.030152 0.004157 5 H -0.024671 0.005370 0.382177 -0.030152 0.557987 0.004217 6 O -0.063439 0.376049 -0.063439 0.004157 0.004217 8.113071 7 H 0.382177 0.005370 -0.024671 0.002796 -0.007836 0.004217 8 H 0.381931 0.005536 -0.024798 -0.008087 0.002796 0.004157 7 8 1 C 0.382177 0.381931 2 C 0.005370 0.005536 3 C -0.024671 -0.024798 4 H 0.002796 -0.008087 5 H -0.007836 0.002796 6 O 0.004217 0.004157 7 H 0.557987 -0.030152 8 H -0.030152 0.558437 Mulliken charges: 1 1 C -0.111707 2 C 0.161819 3 C -0.111707 4 H 0.110181 5 H 0.110112 6 O -0.378990 7 H 0.110112 8 H 0.110181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108586 2 C 0.161819 3 C 0.108586 6 O -0.378990 APT charges: 1 1 C -0.170522 2 C 0.911581 3 C -0.170522 4 H 0.035052 5 H 0.035279 6 O -0.711198 7 H 0.035279 8 H 0.035052 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100192 2 C 0.911581 3 C -0.100192 6 O -0.711198 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= -0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1893 ZZ= -28.6685 XY= -0.0000 XZ= 0.0076 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3266 ZZ= -4.1527 XY= -0.0000 XZ= 0.0076 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0117 YYY= 0.0000 ZZZ= -1.1800 XYY= 0.0358 XXY= 0.0000 XXZ= -0.2846 XZZ= -0.0098 YZZ= 0.0000 YYZ= -1.4809 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8848 YYYY= -93.3385 ZZZZ= -202.1144 XXXY= -0.0000 XXXZ= 0.0179 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0058 ZZZY= -0.0000 XXYY= -18.2676 XXZZ= -34.0461 YYZZ= -45.1589 XXYZ= -0.0000 YYXZ= -0.0426 ZZXY= 0.0000 N-N= 1.088547630068D+02 E-N=-6.658919527389D+02 KE= 1.911782075911D+02 Exact polarizability: 28.947 -0.000 38.477 0.005 0.000 44.359 Approx polarizability: 40.941 -0.000 52.590 0.004 0.000 66.726 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 -0.000120671 -0.000007434 -0.000002687 2 6 -0.000185293 0.000000000 -0.000001280 3 6 -0.000120671 0.000007434 -0.000002687 4 1 0.000081415 0.000153224 0.000004987 5 1 0.000068730 -0.000157924 -0.000001629 6 8 0.000126344 0.000000000 -0.000000061 7 1 0.000068730 0.000157924 -0.000001629 8 1 0.000081415 -0.000153224 0.000004987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185293 RMS 0.000091091 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8765379878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.49D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 0.000000 0.000210 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944386820 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54964529D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.08D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.77D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.75D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.99D-08 5.19D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.07D-11 1.32D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.24D-14 7.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14071 -10.28154 -10.19946 -10.19927 -1.06870 Alpha occ. eigenvalues -- -0.87719 -0.64154 -0.56250 -0.51240 -0.48168 Alpha occ. eigenvalues -- -0.43244 -0.40369 -0.38669 -0.34020 -0.25130 Alpha virt. eigenvalues -- -0.04761 0.00184 0.01883 0.03810 0.03814 Alpha virt. eigenvalues -- 0.06622 0.06983 0.07319 0.07981 0.08933 Alpha virt. eigenvalues -- 0.11494 0.13557 0.14919 0.16685 0.18388 Alpha virt. eigenvalues -- 0.19276 0.20091 0.22029 0.24753 0.27549 Alpha virt. eigenvalues -- 0.28069 0.28359 0.29974 0.32131 0.37908 Alpha virt. eigenvalues -- 0.41137 0.43786 0.44844 0.46477 0.52512 Alpha virt. eigenvalues -- 0.52911 0.55698 0.57407 0.59022 0.61653 Alpha virt. eigenvalues -- 0.61684 0.64728 0.65471 0.74158 0.76266 Alpha virt. eigenvalues -- 0.76525 0.88824 0.92572 0.93711 0.93916 Alpha virt. eigenvalues -- 0.95611 0.96407 1.09358 1.09385 1.09943 Alpha virt. eigenvalues -- 1.10860 1.16633 1.18056 1.23092 1.23345 Alpha virt. eigenvalues -- 1.27901 1.30846 1.48465 1.51118 1.59963 Alpha virt. eigenvalues -- 1.65071 1.66295 1.75532 1.75970 1.85861 Alpha virt. eigenvalues -- 1.90870 2.03522 2.15113 2.18928 2.19148 Alpha virt. eigenvalues -- 2.28334 2.30868 2.33268 2.35948 2.37623 Alpha virt. eigenvalues -- 2.54412 2.55491 2.57488 2.74041 2.74207 Alpha virt. eigenvalues -- 2.80547 2.84532 2.90329 2.93530 3.04315 Alpha virt. eigenvalues -- 3.08773 3.11271 3.15086 3.15879 3.30949 Alpha virt. eigenvalues -- 3.38965 3.39543 3.42119 3.42863 3.46971 Alpha virt. eigenvalues -- 3.57298 3.61106 3.67574 3.72394 3.88560 Alpha virt. eigenvalues -- 4.00546 4.09515 4.22293 4.39633 4.80315 Alpha virt. eigenvalues -- 5.05487 5.21663 5.95851 6.78206 6.79104 Alpha virt. eigenvalues -- 7.10567 7.20669 7.21243 23.88194 23.97928 Alpha virt. eigenvalues -- 24.17220 49.99098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025711 0.253691 0.180761 -0.024700 -0.024700 -0.063596 2 C 0.253691 4.933816 0.253691 0.005408 0.005408 0.376224 3 C 0.180761 0.253691 5.025711 0.382131 0.382131 -0.063596 4 H -0.024700 0.005408 0.382131 0.557964 -0.030130 0.004185 5 H -0.024700 0.005408 0.382131 -0.030130 0.557964 0.004185 6 O -0.063596 0.376224 -0.063596 0.004185 0.004185 8.113369 7 H 0.382131 0.005408 -0.024700 0.002772 -0.007893 0.004185 8 H 0.382131 0.005408 -0.024700 -0.007893 0.002772 0.004185 7 8 1 C 0.382131 0.382131 2 C 0.005408 0.005408 3 C -0.024700 -0.024700 4 H 0.002772 -0.007893 5 H -0.007893 0.002772 6 O 0.004185 0.004185 7 H 0.557964 -0.030130 8 H -0.030130 0.557964 Mulliken charges: 1 1 C -0.111430 2 C 0.160947 3 C -0.111430 4 H 0.110263 5 H 0.110263 6 O -0.379140 7 H 0.110263 8 H 0.110263 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109097 2 C 0.160947 3 C 0.109097 6 O -0.379140 APT charges: 1 1 C -0.171264 2 C 0.912052 3 C -0.171264 4 H 0.035406 5 H 0.035406 6 O -0.711148 7 H 0.035406 8 H 0.035406 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100452 2 C 0.912052 3 C -0.100452 6 O -0.711148 Electronic spatial extent (au): = 241.5717 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0463 Tot= 3.0463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6851 YY= -23.1759 ZZ= -28.6819 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8292 YY= 1.3384 ZZ= -4.1676 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1542 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2871 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4925 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8781 YYYY= -93.4582 ZZZZ= -201.8501 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.2747 XXZZ= -34.0049 YYZZ= -45.1307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.088765379878D+02 E-N=-6.659379335927D+02 KE= 1.911806530250D+02 Exact polarizability: 28.947 -0.000 38.529 -0.000 0.000 44.317 Approx polarizability: 40.940 0.000 52.698 -0.000 -0.000 66.632 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 0.000454601 -0.000422264 2 6 0.000000000 0.000000000 0.000389158 3 6 0.000000000 -0.000454601 -0.000422264 4 1 0.000006443 -0.000040780 -0.000061022 5 1 -0.000006443 -0.000040780 -0.000061022 6 8 -0.000000000 -0.000000000 0.000699460 7 1 -0.000006443 0.000040780 -0.000061022 8 1 0.000006443 0.000040780 -0.000061022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699460 RMS 0.000244297 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8333134414 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.45D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 -0.000000 -0.000210 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944386803 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54610900D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.77D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.43D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.10D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.80D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.77D-05 1.04D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.05D-08 5.24D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.26D-11 1.36D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.56D-14 7.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14110 -10.28201 -10.19937 -10.19918 -1.06855 Alpha occ. eigenvalues -- -0.87727 -0.64098 -0.56277 -0.51232 -0.48185 Alpha occ. eigenvalues -- -0.43202 -0.40316 -0.38684 -0.34110 -0.25104 Alpha virt. eigenvalues -- -0.04785 0.00177 0.01906 0.03797 0.03803 Alpha virt. eigenvalues -- 0.06619 0.07009 0.07329 0.07971 0.08933 Alpha virt. eigenvalues -- 0.11529 0.13570 0.14903 0.16762 0.18406 Alpha virt. eigenvalues -- 0.19253 0.19964 0.22037 0.24759 0.27536 Alpha virt. eigenvalues -- 0.28062 0.28309 0.29975 0.32132 0.37877 Alpha virt. eigenvalues -- 0.41167 0.43752 0.44873 0.46448 0.52509 Alpha virt. eigenvalues -- 0.52898 0.55728 0.57389 0.59023 0.61646 Alpha virt. eigenvalues -- 0.61694 0.64711 0.65500 0.74051 0.76185 Alpha virt. eigenvalues -- 0.76537 0.88978 0.92526 0.93766 0.93826 Alpha virt. eigenvalues -- 0.95682 0.96328 1.09351 1.09476 1.09986 Alpha virt. eigenvalues -- 1.10850 1.16575 1.18046 1.22981 1.23370 Alpha virt. eigenvalues -- 1.27918 1.30796 1.48277 1.51119 1.59885 Alpha virt. eigenvalues -- 1.64975 1.66424 1.75682 1.75914 1.85884 Alpha virt. eigenvalues -- 1.90781 2.03620 2.15106 2.18992 2.19194 Alpha virt. eigenvalues -- 2.28257 2.30794 2.33059 2.35806 2.37694 Alpha virt. eigenvalues -- 2.54611 2.55436 2.57392 2.74069 2.74177 Alpha virt. eigenvalues -- 2.80645 2.84429 2.90104 2.93416 3.04163 Alpha virt. eigenvalues -- 3.08678 3.11778 3.15387 3.15961 3.30895 Alpha virt. eigenvalues -- 3.39226 3.39656 3.42081 3.42542 3.46883 Alpha virt. eigenvalues -- 3.57281 3.60821 3.67543 3.72216 3.88480 Alpha virt. eigenvalues -- 4.00623 4.09528 4.22412 4.39632 4.80440 Alpha virt. eigenvalues -- 5.05443 5.21477 5.95566 6.78141 6.79033 Alpha virt. eigenvalues -- 7.10500 7.20553 7.21228 23.88116 23.97526 Alpha virt. eigenvalues -- 24.17249 49.99002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028150 0.254233 0.178445 -0.024769 -0.024769 -0.063281 2 C 0.254233 4.930982 0.254233 0.005496 0.005496 0.375873 3 C 0.178445 0.254233 5.028150 0.381983 0.381983 -0.063281 4 H -0.024769 0.005496 0.381983 0.558463 -0.030176 0.004189 5 H -0.024769 0.005496 0.381983 -0.030176 0.558463 0.004189 6 O -0.063281 0.375873 -0.063281 0.004189 0.004189 8.112769 7 H 0.381983 0.005496 -0.024769 0.002819 -0.008029 0.004189 8 H 0.381983 0.005496 -0.024769 -0.008029 0.002819 0.004189 7 8 1 C 0.381983 0.381983 2 C 0.005496 0.005496 3 C -0.024769 -0.024769 4 H 0.002819 -0.008029 5 H -0.008029 0.002819 6 O 0.004189 0.004189 7 H 0.558463 -0.030176 8 H -0.030176 0.558463 Mulliken charges: 1 1 C -0.111975 2 C 0.162694 3 C -0.111975 4 H 0.110024 5 H 0.110024 6 O -0.378838 7 H 0.110024 8 H 0.110024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108072 2 C 0.162694 3 C 0.108072 6 O -0.378838 APT charges: 1 1 C -0.169785 2 C 0.911105 3 C -0.169785 4 H 0.034927 5 H 0.034927 6 O -0.711242 7 H 0.034927 8 H 0.034927 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099932 2 C 0.911105 3 C -0.099932 6 O -0.711242 Electronic spatial extent (au): = 241.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0516 Tot= 3.0516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6944 YY= -23.2028 ZZ= -28.6550 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8230 YY= 1.3146 ZZ= -4.1376 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.2061 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2821 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4694 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8909 YYYY= -93.2192 ZZZZ= -202.3779 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2598 XXZZ= -34.0870 YYZZ= -45.1869 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.088333134414D+02 E-N=-6.658467214686D+02 KE= 1.911759034805D+02 Exact polarizability: 28.947 -0.000 38.424 -0.000 0.000 44.401 Approx polarizability: 40.941 -0.000 52.481 0.000 0.000 66.819 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 -0.000466538 0.000421686 2 6 -0.000000000 -0.000000000 -0.000390234 3 6 -0.000000000 0.000466538 0.000421686 4 1 -0.000006264 0.000041046 0.000060991 5 1 0.000006264 0.000041046 0.000060991 6 8 0.000000000 0.000000000 -0.000697104 7 1 0.000006264 -0.000041046 0.000060991 8 1 -0.000006264 -0.000041046 0.000060991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697104 RMS 0.000245880 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548416272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000060 -0.000000 Rot= 1.000000 -0.000070 -0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944384108 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786706D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.01D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.14D-11 1.19D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.33D-14 6.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28178 -10.19951 -10.19913 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28063 0.28332 0.29977 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43764 0.44864 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57397 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65486 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88900 0.92548 0.93739 0.93865 Alpha virt. eigenvalues -- 0.95654 0.96366 1.09355 1.09430 1.09964 Alpha virt. eigenvalues -- 1.10855 1.16603 1.18051 1.23037 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48369 1.51120 1.59924 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75607 1.75942 1.85871 Alpha virt. eigenvalues -- 1.90827 2.03573 2.15107 2.18959 2.19172 Alpha virt. eigenvalues -- 2.28296 2.30830 2.33164 2.35875 2.37659 Alpha virt. eigenvalues -- 2.54512 2.55458 2.57443 2.74053 2.74193 Alpha virt. eigenvalues -- 2.80597 2.84477 2.90217 2.93470 3.04231 Alpha virt. eigenvalues -- 3.08728 3.11534 3.15236 3.15922 3.30919 Alpha virt. eigenvalues -- 3.39089 3.39604 3.42094 3.42709 3.46933 Alpha virt. eigenvalues -- 3.57286 3.60965 3.67556 3.72306 3.88518 Alpha virt. eigenvalues -- 4.00584 4.09522 4.22352 4.39633 4.80374 Alpha virt. eigenvalues -- 5.05465 5.21568 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20609 7.21237 23.88144 23.97738 Alpha virt. eigenvalues -- 24.17234 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025796 0.255337 0.179605 -0.024875 -0.024875 -0.064085 2 C 0.255337 4.932404 0.252572 0.005637 0.005637 0.376044 3 C 0.179605 0.252572 5.028095 0.381844 0.381844 -0.062786 4 H -0.024875 0.005637 0.381844 0.558111 -0.030101 0.004181 5 H -0.024875 0.005637 0.381844 -0.030101 0.558111 0.004181 6 O -0.064085 0.376044 -0.062786 0.004181 0.004181 8.113067 7 H 0.382269 0.005267 -0.024594 0.002795 -0.007961 0.004193 8 H 0.382269 0.005267 -0.024594 -0.007961 0.002795 0.004193 7 8 1 C 0.382269 0.382269 2 C 0.005267 0.005267 3 C -0.024594 -0.024594 4 H 0.002795 -0.007961 5 H -0.007961 0.002795 6 O 0.004193 0.004193 7 H 0.558314 -0.030206 8 H -0.030206 0.558314 Mulliken charges: 1 1 C -0.111441 2 C 0.161835 3 C -0.111987 4 H 0.110367 5 H 0.110367 6 O -0.378988 7 H 0.109923 8 H 0.109923 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108406 2 C 0.161835 3 C 0.108747 6 O -0.378988 APT charges: 1 1 C -0.171494 2 C 0.911597 3 C -0.169572 4 H 0.035291 5 H 0.035291 6 O -0.711196 7 H 0.035042 8 H 0.035042 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101410 2 C 0.911597 3 C -0.098991 6 O -0.711196 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0154 Z= -3.0489 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= -0.0000 XZ= -0.0000 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0000 XZ= -0.0000 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0357 ZZZ= -1.1799 XYY= 0.0000 XXY= 0.0121 XXZ= -0.2846 XZZ= 0.0000 YZZ= -0.0102 YYZ= -1.4809 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8847 YYYY= -93.3392 ZZZZ= -202.1140 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0614 ZZZX= -0.0000 ZZZY= -0.0644 XXYY= -18.2674 XXZZ= -34.0460 YYZZ= -45.1588 XXYZ= -0.0170 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088548416272D+02 E-N=-6.658921241307D+02 KE= 1.911782561355D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 0.028 44.359 Approx polarizability: 40.941 0.000 52.590 -0.000 0.025 66.726 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 0.000698580 0.000207452 2 6 0.000000000 -0.001661072 0.000015430 3 6 -0.000000000 0.000705458 -0.000216799 4 1 -0.000004225 -0.000031887 -0.000146561 5 1 0.000004225 -0.000031887 -0.000146561 6 8 -0.000000000 0.000381946 -0.000005504 7 1 -0.000006175 -0.000030569 0.000146272 8 1 0.000006175 -0.000030569 0.000146272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661072 RMS 0.000411845 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548416263 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000060 0.000000 Rot= 1.000000 0.000070 0.000000 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944384108 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786706D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.01D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.18D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.43D-14 6.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28178 -10.19951 -10.19913 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28063 0.28332 0.29977 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43764 0.44864 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57397 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65486 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88900 0.92548 0.93739 0.93865 Alpha virt. eigenvalues -- 0.95654 0.96366 1.09355 1.09430 1.09964 Alpha virt. eigenvalues -- 1.10855 1.16603 1.18051 1.23037 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48369 1.51120 1.59924 Alpha virt. eigenvalues -- 1.65023 1.66359 1.75607 1.75942 1.85871 Alpha virt. eigenvalues -- 1.90827 2.03573 2.15107 2.18959 2.19172 Alpha virt. eigenvalues -- 2.28296 2.30830 2.33164 2.35875 2.37659 Alpha virt. eigenvalues -- 2.54512 2.55458 2.57443 2.74053 2.74193 Alpha virt. eigenvalues -- 2.80597 2.84477 2.90217 2.93470 3.04231 Alpha virt. eigenvalues -- 3.08728 3.11534 3.15236 3.15922 3.30919 Alpha virt. eigenvalues -- 3.39089 3.39604 3.42094 3.42709 3.46933 Alpha virt. eigenvalues -- 3.57286 3.60965 3.67556 3.72306 3.88518 Alpha virt. eigenvalues -- 4.00584 4.09522 4.22352 4.39633 4.80374 Alpha virt. eigenvalues -- 5.05465 5.21568 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20609 7.21237 23.88144 23.97738 Alpha virt. eigenvalues -- 24.17234 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028095 0.252572 0.179605 -0.024594 -0.024594 -0.062786 2 C 0.252572 4.932404 0.255337 0.005267 0.005267 0.376044 3 C 0.179605 0.255337 5.025796 0.382269 0.382269 -0.064085 4 H -0.024594 0.005267 0.382269 0.558314 -0.030206 0.004193 5 H -0.024594 0.005267 0.382269 -0.030206 0.558314 0.004193 6 O -0.062786 0.376044 -0.064085 0.004193 0.004193 8.113067 7 H 0.381844 0.005637 -0.024875 0.002795 -0.007961 0.004181 8 H 0.381844 0.005637 -0.024875 -0.007961 0.002795 0.004181 7 8 1 C 0.381844 0.381844 2 C 0.005637 0.005637 3 C -0.024875 -0.024875 4 H 0.002795 -0.007961 5 H -0.007961 0.002795 6 O 0.004181 0.004181 7 H 0.558111 -0.030101 8 H -0.030101 0.558111 Mulliken charges: 1 1 C -0.111987 2 C 0.161835 3 C -0.111441 4 H 0.109923 5 H 0.109923 6 O -0.378988 7 H 0.110367 8 H 0.110367 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108747 2 C 0.161835 3 C 0.108406 6 O -0.378988 APT charges: 1 1 C -0.169572 2 C 0.911597 3 C -0.171494 4 H 0.035042 5 H 0.035042 6 O -0.711196 7 H 0.035291 8 H 0.035291 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.098991 2 C 0.911597 3 C -0.101410 6 O -0.711196 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0154 Z= -3.0489 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0357 ZZZ= -1.1799 XYY= -0.0000 XXY= -0.0121 XXZ= -0.2846 XZZ= -0.0000 YZZ= 0.0102 YYZ= -1.4809 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8847 YYYY= -93.3392 ZZZZ= -202.1140 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0614 ZZZX= 0.0000 ZZZY= 0.0644 XXYY= -18.2674 XXZZ= -34.0460 YYZZ= -45.1588 XXYZ= 0.0170 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.088548416263D+02 E-N=-6.658921241289D+02 KE= 1.911782561354D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 -0.028 44.359 Approx polarizability: 40.941 -0.000 52.590 0.000 -0.025 66.726 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 -0.000705458 -0.000216799 2 6 -0.000000000 0.001661072 0.000015430 3 6 0.000000000 -0.000698580 0.000207452 4 1 0.000006175 0.000030569 0.000146272 5 1 -0.000006175 0.000030569 0.000146272 6 8 0.000000000 -0.000381946 -0.000005504 7 1 0.000004224 0.000031887 -0.000146561 8 1 -0.000004224 0.000031887 -0.000146561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661072 RMS 0.000411845 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8905997208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.40D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 0.000000 0.000473 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944383353 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54758522D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.96D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.07D-01 1.35D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.76D-03 1.73D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.77D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.00D-08 5.10D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 4.98D-11 1.31D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 6.92D-14 7.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.24 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 -- -19.14075 -10.28145 -10.19938 -10.19919 -1.06853 Alpha occ. eigenvalues -- -0.87772 -0.64139 -0.56238 -0.51255 -0.48177 Alpha occ. eigenvalues -- -0.43190 -0.40341 -0.38664 -0.34152 -0.25077 Alpha virt. eigenvalues -- -0.04751 0.00188 0.01896 0.03806 0.03806 Alpha virt. eigenvalues -- 0.06620 0.07009 0.07318 0.07966 0.08933 Alpha virt. eigenvalues -- 0.11514 0.13560 0.14920 0.16772 0.18402 Alpha virt. eigenvalues -- 0.19193 0.20050 0.22095 0.24744 0.27542 Alpha virt. eigenvalues -- 0.28064 0.28369 0.29983 0.32130 0.37894 Alpha virt. eigenvalues -- 0.41113 0.43748 0.44894 0.46573 0.52531 Alpha virt. eigenvalues -- 0.52938 0.55720 0.57289 0.59061 0.61648 Alpha virt. eigenvalues -- 0.61777 0.64738 0.65493 0.74143 0.76251 Alpha virt. eigenvalues -- 0.76532 0.88728 0.92560 0.93763 0.93976 Alpha virt. eigenvalues -- 0.95723 0.96205 1.09349 1.09469 1.10166 Alpha virt. eigenvalues -- 1.10860 1.16604 1.18066 1.23063 1.23368 Alpha virt. eigenvalues -- 1.27959 1.30863 1.48383 1.51133 1.60035 Alpha virt. eigenvalues -- 1.64969 1.66202 1.75482 1.75995 1.85918 Alpha virt. eigenvalues -- 1.90893 2.03737 2.15092 2.18976 2.19156 Alpha virt. eigenvalues -- 2.28386 2.30679 2.33316 2.35770 2.37854 Alpha virt. eigenvalues -- 2.54364 2.55512 2.57470 2.74059 2.74326 Alpha virt. eigenvalues -- 2.80656 2.84982 2.90224 2.93654 3.04098 Alpha virt. eigenvalues -- 3.08733 3.11324 3.15150 3.16077 3.30911 Alpha virt. eigenvalues -- 3.39376 3.39454 3.42083 3.42689 3.47005 Alpha virt. eigenvalues -- 3.57286 3.60776 3.67535 3.72288 3.88480 Alpha virt. eigenvalues -- 4.00929 4.09598 4.22176 4.39928 4.80702 Alpha virt. eigenvalues -- 5.05475 5.21606 5.95729 6.78182 6.79088 Alpha virt. eigenvalues -- 7.10531 7.20621 7.21253 23.88206 23.97804 Alpha virt. eigenvalues -- 24.17095 49.99081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026811 0.256751 0.177019 -0.024410 -0.024410 -0.063139 2 C 0.256751 4.927488 0.256751 0.005126 0.005126 0.374787 3 C 0.177019 0.256751 5.026811 0.381970 0.381970 -0.063139 4 H -0.024410 0.005126 0.381970 0.558131 -0.030081 0.004203 5 H -0.024410 0.005126 0.381970 -0.030081 0.558131 0.004203 6 O -0.063139 0.374787 -0.063139 0.004203 0.004203 8.114111 7 H 0.381970 0.005126 -0.024410 0.002779 -0.007927 0.004203 8 H 0.381970 0.005126 -0.024410 -0.007927 0.002779 0.004203 7 8 1 C 0.381970 0.381970 2 C 0.005126 0.005126 3 C -0.024410 -0.024410 4 H 0.002779 -0.007927 5 H -0.007927 0.002779 6 O 0.004203 0.004203 7 H 0.558131 -0.030081 8 H -0.030081 0.558131 Mulliken charges: 1 1 C -0.112561 2 C 0.163720 3 C -0.112561 4 H 0.110209 5 H 0.110209 6 O -0.379432 7 H 0.110209 8 H 0.110209 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107856 2 C 0.163720 3 C 0.107856 6 O -0.379432 APT charges: 1 1 C -0.169902 2 C 0.910573 3 C -0.169902 4 H 0.035271 5 H 0.035271 6 O -0.711852 7 H 0.035271 8 H 0.035271 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099360 2 C 0.910573 3 C -0.099360 6 O -0.711852 Electronic spatial extent (au): = 241.5725 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0421 Tot= 3.0421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6860 YY= -23.1656 ZZ= -28.7021 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8319 YY= 1.3523 ZZ= -4.1842 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1492 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2764 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4775 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8769 YYYY= -93.1723 ZZZZ= -202.1091 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2302 XXZZ= -34.0670 YYZZ= -45.1799 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.088905997208D+02 E-N=-6.659672162129D+02 KE= 1.911821792533D+02 Exact polarizability: 28.944 -0.000 38.438 -0.000 0.000 44.339 Approx polarizability: 40.938 0.000 52.487 0.000 0.000 66.698 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 -0.000975978 0.000353859 2 6 -0.000000000 -0.000000000 0.000147528 3 6 0.000000000 0.000975978 0.000353859 4 1 0.000006096 -0.000104142 -0.000275033 5 1 -0.000006096 -0.000104142 -0.000275033 6 8 0.000000000 0.000000000 0.000244884 7 1 -0.000006096 0.000104142 -0.000275033 8 1 0.000006096 0.000104142 -0.000275033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975978 RMS 0.000328084 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8189924060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.54D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 -0.000000 -0.000473 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944383382 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54816440D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.43D+01 1.05D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.11D-01 1.37D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.81D-03 1.71D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.04D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.03D-08 5.32D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.36D-11 1.37D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.93D-14 7.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.28 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 -- -19.14106 -10.28210 -10.19946 -10.19927 -1.06873 Alpha occ. eigenvalues -- -0.87675 -0.64113 -0.56289 -0.51216 -0.48177 Alpha occ. eigenvalues -- -0.43257 -0.40343 -0.38689 -0.33979 -0.25157 Alpha virt. eigenvalues -- -0.04796 0.00173 0.01893 0.03802 0.03811 Alpha virt. eigenvalues -- 0.06621 0.06982 0.07330 0.07985 0.08933 Alpha virt. eigenvalues -- 0.11509 0.13566 0.14903 0.16675 0.18390 Alpha virt. eigenvalues -- 0.19335 0.20005 0.21970 0.24769 0.27542 Alpha virt. eigenvalues -- 0.28066 0.28298 0.29966 0.32133 0.37892 Alpha virt. eigenvalues -- 0.41191 0.43789 0.44823 0.46352 0.52489 Alpha virt. eigenvalues -- 0.52871 0.55706 0.57506 0.58983 0.61600 Alpha virt. eigenvalues -- 0.61650 0.64701 0.65478 0.74065 0.76200 Alpha virt. eigenvalues -- 0.76530 0.89064 0.92538 0.93714 0.93771 Alpha virt. eigenvalues -- 0.95573 0.96527 1.09360 1.09397 1.09760 Alpha virt. eigenvalues -- 1.10850 1.16605 1.18037 1.23011 1.23347 Alpha virt. eigenvalues -- 1.27860 1.30778 1.48359 1.51104 1.59812 Alpha virt. eigenvalues -- 1.65079 1.66516 1.75732 1.75888 1.85820 Alpha virt. eigenvalues -- 1.90756 2.03408 2.15127 2.18946 2.19187 Alpha virt. eigenvalues -- 2.28189 2.30981 2.33009 2.35982 2.37464 Alpha virt. eigenvalues -- 2.54660 2.55409 2.57410 2.74051 2.74057 Alpha virt. eigenvalues -- 2.80537 2.83978 2.90202 2.93299 3.04379 Alpha virt. eigenvalues -- 3.08729 3.11726 3.15322 3.15765 3.30934 Alpha virt. eigenvalues -- 3.38817 3.39718 3.42149 3.42714 3.46851 Alpha virt. eigenvalues -- 3.57293 3.61147 3.67577 3.72318 3.88559 Alpha virt. eigenvalues -- 4.00242 4.09442 4.22528 4.39335 4.80042 Alpha virt. eigenvalues -- 5.05455 5.21533 5.95688 6.78165 6.79049 Alpha virt. eigenvalues -- 7.10535 7.20602 7.21218 23.88101 23.97648 Alpha virt. eigenvalues -- 24.17367 49.99019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027124 0.251129 0.182178 -0.025055 -0.025055 -0.063739 2 C 0.251129 4.937417 0.251129 0.005777 0.005777 0.377311 3 C 0.182178 0.251129 5.027124 0.382139 0.382139 -0.063739 4 H -0.025055 0.005777 0.382139 0.558288 -0.030226 0.004171 5 H -0.025055 0.005777 0.382139 -0.030226 0.558288 0.004171 6 O -0.063739 0.377311 -0.063739 0.004171 0.004171 8.112025 7 H 0.382139 0.005777 -0.025055 0.002812 -0.007995 0.004171 8 H 0.382139 0.005777 -0.025055 -0.007995 0.002812 0.004171 7 8 1 C 0.382139 0.382139 2 C 0.005777 0.005777 3 C -0.025055 -0.025055 4 H 0.002812 -0.007995 5 H -0.007995 0.002812 6 O 0.004171 0.004171 7 H 0.558288 -0.030226 8 H -0.030226 0.558288 Mulliken charges: 1 1 C -0.110860 2 C 0.159904 3 C -0.110860 4 H 0.110089 5 H 0.110089 6 O -0.378541 7 H 0.110089 8 H 0.110089 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109319 2 C 0.159904 3 C 0.109319 6 O -0.378541 APT charges: 1 1 C -0.171176 2 C 0.912614 3 C -0.171176 4 H 0.035070 5 H 0.035070 6 O -0.710543 7 H 0.035070 8 H 0.035070 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101035 2 C 0.912614 3 C -0.101035 6 O -0.710543 Electronic spatial extent (au): = 241.8446 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0557 Tot= 3.0557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6937 YY= -23.2134 ZZ= -28.6348 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8203 YY= 1.3005 ZZ= -4.1208 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.2111 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2926 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8929 YYYY= -93.5072 ZZZZ= -202.1184 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.3049 XXZZ= -34.0251 YYZZ= -45.1385 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088189924060D+02 E-N=-6.658167835532D+02 KE= 1.911742470921D+02 Exact polarizability: 28.950 -0.000 38.517 -0.000 0.000 44.380 Approx polarizability: 40.944 -0.000 52.696 -0.000 -0.000 66.755 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 0.000949658 -0.000357995 2 6 0.000000000 0.000000000 -0.000151052 3 6 -0.000000000 -0.000949659 -0.000357995 4 1 0.000002850 0.000097357 0.000278216 5 1 -0.000002849 0.000097357 0.000278216 6 8 -0.000000000 -0.000000000 -0.000245819 7 1 -0.000002849 -0.000097357 0.000278216 8 1 0.000002849 -0.000097357 0.000278215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949659 RMS 0.000322156 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.9463107470 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.42D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 -0.000000 -0.000084 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944382779 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54998339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.75D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.07D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.75D-03 1.71D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.74D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.92D-08 5.17D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.16D-11 1.36D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.54D-14 7.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.21 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 -- -19.14075 -10.28149 -10.19907 -10.19888 -1.06891 Alpha occ. eigenvalues -- -0.87817 -0.64109 -0.56281 -0.51282 -0.48180 Alpha occ. eigenvalues -- -0.43246 -0.40328 -0.38686 -0.34074 -0.25117 Alpha virt. eigenvalues -- -0.04766 0.00181 0.01911 0.03801 0.03808 Alpha virt. eigenvalues -- 0.06616 0.07010 0.07331 0.07981 0.08932 Alpha virt. eigenvalues -- 0.11538 0.13569 0.14903 0.16774 0.18404 Alpha virt. eigenvalues -- 0.19308 0.20093 0.22026 0.24779 0.27547 Alpha virt. eigenvalues -- 0.28076 0.28408 0.29984 0.32138 0.37868 Alpha virt. eigenvalues -- 0.41207 0.43795 0.44940 0.46426 0.52494 Alpha virt. eigenvalues -- 0.52929 0.55735 0.57457 0.59002 0.61654 Alpha virt. eigenvalues -- 0.61674 0.64724 0.65504 0.74113 0.76304 Alpha virt. eigenvalues -- 0.76523 0.89068 0.92604 0.93787 0.93902 Alpha virt. eigenvalues -- 0.95667 0.96462 1.09357 1.09379 1.09936 Alpha virt. eigenvalues -- 1.10842 1.16603 1.18085 1.23101 1.23491 Alpha virt. eigenvalues -- 1.28007 1.30828 1.48452 1.51159 1.59942 Alpha virt. eigenvalues -- 1.65034 1.66570 1.75675 1.75958 1.85925 Alpha virt. eigenvalues -- 1.90869 2.03659 2.15151 2.18964 2.19122 Alpha virt. eigenvalues -- 2.28457 2.30838 2.33218 2.35926 2.37746 Alpha virt. eigenvalues -- 2.54545 2.55631 2.57494 2.74033 2.74253 Alpha virt. eigenvalues -- 2.80723 2.84315 2.90351 2.93546 3.04288 Alpha virt. eigenvalues -- 3.08657 3.11511 3.15369 3.15923 3.30874 Alpha virt. eigenvalues -- 3.39202 3.39687 3.42213 3.42685 3.47013 Alpha virt. eigenvalues -- 3.57342 3.60849 3.67601 3.72434 3.88526 Alpha virt. eigenvalues -- 4.01091 4.09498 4.22526 4.39938 4.80790 Alpha virt. eigenvalues -- 5.05508 5.21690 5.95901 6.78199 6.79102 Alpha virt. eigenvalues -- 7.10622 7.20704 7.21273 23.88401 23.98054 Alpha virt. eigenvalues -- 24.17316 49.99135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026400 0.253170 0.180696 -0.025004 -0.025004 -0.063562 2 C 0.253170 4.934547 0.253170 0.005586 0.005586 0.375681 3 C 0.180696 0.253170 5.026400 0.382112 0.382112 -0.063562 4 H -0.025004 0.005586 0.382112 0.558551 -0.030142 0.004201 5 H -0.025004 0.005586 0.382112 -0.030142 0.558551 0.004201 6 O -0.063562 0.375681 -0.063562 0.004201 0.004201 8.113631 7 H 0.382112 0.005586 -0.025004 0.002831 -0.008071 0.004201 8 H 0.382112 0.005586 -0.025004 -0.008071 0.002831 0.004201 7 8 1 C 0.382112 0.382112 2 C 0.005586 0.005586 3 C -0.025004 -0.025004 4 H 0.002831 -0.008071 5 H -0.008071 0.002831 6 O 0.004201 0.004201 7 H 0.558551 -0.030142 8 H -0.030142 0.558551 Mulliken charges: 1 1 C -0.110920 2 C 0.161090 3 C -0.110920 4 H 0.109936 5 H 0.109936 6 O -0.378995 7 H 0.109936 8 H 0.109936 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108952 2 C 0.161090 3 C 0.108952 6 O -0.378995 APT charges: 1 1 C -0.171156 2 C 0.912486 3 C -0.171156 4 H 0.035222 5 H 0.035222 6 O -0.711060 7 H 0.035222 8 H 0.035222 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100713 2 C 0.912486 3 C -0.100713 6 O -0.711060 Electronic spatial extent (au): = 241.3863 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0526 Tot= 3.0526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6806 YY= -23.2065 ZZ= -28.6472 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8308 YY= 1.3050 ZZ= -4.1358 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.2146 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2941 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4623 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8709 YYYY= -93.1778 ZZZZ= -201.8053 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.2516 XXZZ= -33.9902 YYZZ= -45.0934 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.089463107470D+02 E-N=-6.660831145454D+02 KE= 1.911895721822D+02 Exact polarizability: 28.930 -0.000 38.400 -0.000 0.000 44.305 Approx polarizability: 40.916 0.000 52.457 -0.000 -0.000 66.613 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 -0.001078635 -0.000902660 2 6 0.000000000 0.000000000 0.000348156 3 6 -0.000000000 0.001078635 -0.000902660 4 1 0.000014773 0.000208536 0.000053378 5 1 -0.000014773 0.000208536 0.000053378 6 8 -0.000000000 -0.000000000 0.001243653 7 1 -0.000014773 -0.000208536 0.000053378 8 1 0.000014773 -0.000208536 0.000053378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243653 RMS 0.000492045 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.7636307200 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.52D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 0.000000 0.000084 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944382811 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54578400D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.77D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.43D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.10D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.81D-03 1.73D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.78D-05 1.04D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.11D-08 5.26D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.32D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.26D-14 7.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.31 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 -- -19.14106 -10.28206 -10.19976 -10.19958 -1.06834 Alpha occ. eigenvalues -- -0.87630 -0.64143 -0.56246 -0.51190 -0.48174 Alpha occ. eigenvalues -- -0.43200 -0.40357 -0.38667 -0.34056 -0.25117 Alpha virt. eigenvalues -- -0.04781 0.00180 0.01878 0.03806 0.03810 Alpha virt. eigenvalues -- 0.06625 0.06982 0.07317 0.07971 0.08934 Alpha virt. eigenvalues -- 0.11485 0.13558 0.14920 0.16674 0.18390 Alpha virt. eigenvalues -- 0.19221 0.19962 0.22040 0.24734 0.27538 Alpha virt. eigenvalues -- 0.28055 0.28259 0.29965 0.32125 0.37918 Alpha virt. eigenvalues -- 0.41098 0.43744 0.44778 0.46499 0.52526 Alpha virt. eigenvalues -- 0.52879 0.55691 0.57339 0.59042 0.61644 Alpha virt. eigenvalues -- 0.61704 0.64715 0.65467 0.74095 0.76147 Alpha virt. eigenvalues -- 0.76539 0.88731 0.92494 0.93690 0.93842 Alpha virt. eigenvalues -- 0.95626 0.96271 1.09352 1.09483 1.09992 Alpha virt. eigenvalues -- 1.10868 1.16604 1.18018 1.22972 1.23224 Alpha virt. eigenvalues -- 1.27812 1.30813 1.48290 1.51078 1.59906 Alpha virt. eigenvalues -- 1.65011 1.66149 1.75540 1.75926 1.85821 Alpha virt. eigenvalues -- 1.90782 2.03485 2.15067 2.18957 2.19219 Alpha virt. eigenvalues -- 2.28128 2.30823 2.33109 2.35828 2.37571 Alpha virt. eigenvalues -- 2.54479 2.55293 2.57386 2.74077 2.74130 Alpha virt. eigenvalues -- 2.80471 2.84639 2.90081 2.93402 3.04178 Alpha virt. eigenvalues -- 3.08796 3.11536 3.15109 3.15925 3.30970 Alpha virt. eigenvalues -- 3.38990 3.39514 3.41987 3.42720 3.46843 Alpha virt. eigenvalues -- 3.57237 3.61075 3.67515 3.72180 3.88514 Alpha virt. eigenvalues -- 4.00082 4.09545 4.22179 4.39327 4.79960 Alpha virt. eigenvalues -- 5.05422 5.21451 5.95516 6.78148 6.79035 Alpha virt. eigenvalues -- 7.10445 7.20519 7.21199 23.87910 23.97402 Alpha virt. eigenvalues -- 24.17152 49.98965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027456 0.254748 0.178529 -0.024466 -0.024466 -0.063316 2 C 0.254748 4.930261 0.254748 0.005321 0.005321 0.376413 3 C 0.178529 0.254748 5.027456 0.382001 0.382001 -0.063316 4 H -0.024466 0.005321 0.382001 0.557876 -0.030165 0.004173 5 H -0.024466 0.005321 0.382001 -0.030165 0.557876 0.004173 6 O -0.063316 0.376413 -0.063316 0.004173 0.004173 8.112511 7 H 0.382001 0.005321 -0.024466 0.002760 -0.007852 0.004173 8 H 0.382001 0.005321 -0.024466 -0.007852 0.002760 0.004173 7 8 1 C 0.382001 0.382001 2 C 0.005321 0.005321 3 C -0.024466 -0.024466 4 H 0.002760 -0.007852 5 H -0.007852 0.002760 6 O 0.004173 0.004173 7 H 0.557876 -0.030165 8 H -0.030165 0.557876 Mulliken charges: 1 1 C -0.112486 2 C 0.162547 3 C -0.112486 4 H 0.110352 5 H 0.110352 6 O -0.378983 7 H 0.110352 8 H 0.110352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108218 2 C 0.162547 3 C 0.108218 6 O -0.378983 APT charges: 1 1 C -0.169897 2 C 0.910680 3 C -0.169897 4 H 0.035111 5 H 0.035111 6 O -0.711331 7 H 0.035111 8 H 0.035111 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099675 2 C 0.910680 3 C -0.099675 6 O -0.711331 Electronic spatial extent (au): = 242.0303 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0453 Tot= 3.0453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6989 YY= -23.1722 ZZ= -28.6897 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8214 YY= 1.3480 ZZ= -4.1694 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1456 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2751 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4996 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8983 YYYY= -93.4995 ZZZZ= -202.4228 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2832 XXZZ= -34.1017 YYZZ= -45.2244 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.087636307200D+02 E-N=-6.657017081858D+02 KE= 1.911669903644D+02 Exact polarizability: 28.964 -0.000 38.553 -0.000 0.000 44.413 Approx polarizability: 40.965 -0.000 52.722 0.000 0.000 66.838 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 0.001061560 0.000894933 2 6 -0.000000000 -0.000000000 -0.000340178 3 6 0.000000000 -0.001061560 0.000894933 4 1 -0.000013003 -0.000209192 -0.000052838 5 1 0.000013003 -0.000209191 -0.000052838 6 8 0.000000000 0.000000000 -0.001238339 7 1 0.000013003 0.000209191 -0.000052837 8 1 -0.000013003 0.000209191 -0.000052837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238339 RMS 0.000486986 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548003826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 0.000261 -0.000000 Rot= 1.000000 -0.000121 0.000000 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944382596 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54785286D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.00D-08 5.20D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.14D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.49D-14 6.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19953 -10.19912 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14912 0.16723 0.18398 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22032 0.24757 0.27542 Alpha virt. eigenvalues -- 0.28064 0.28334 0.29975 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57397 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61688 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88896 0.92547 0.93740 0.93871 Alpha virt. eigenvalues -- 0.95653 0.96366 1.09354 1.09430 1.09963 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23037 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48370 1.51118 1.59923 Alpha virt. eigenvalues -- 1.65024 1.66359 1.75604 1.75946 1.85866 Alpha virt. eigenvalues -- 1.90831 2.03573 2.15104 2.18958 2.19174 Alpha virt. eigenvalues -- 2.28290 2.30830 2.33163 2.35881 2.37656 Alpha virt. eigenvalues -- 2.54512 2.55462 2.57440 2.74045 2.74201 Alpha virt. eigenvalues -- 2.80597 2.84474 2.90218 2.93469 3.04244 Alpha virt. eigenvalues -- 3.08731 3.11523 3.15235 3.15922 3.30923 Alpha virt. eigenvalues -- 3.39094 3.39603 3.42099 3.42703 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60962 3.67553 3.72309 3.88519 Alpha virt. eigenvalues -- 4.00584 4.09522 4.22350 4.39634 4.80368 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88150 23.97731 Alpha virt. eigenvalues -- 24.17231 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028160 0.251631 0.179608 -0.024636 -0.024636 -0.063116 2 C 0.251631 4.932444 0.256255 0.005233 0.005233 0.376042 3 C 0.179608 0.256255 5.025761 0.382312 0.382312 -0.063758 4 H -0.024636 0.005233 0.382312 0.558130 -0.030158 0.004195 5 H -0.024636 0.005233 0.382312 -0.030158 0.558130 0.004195 6 O -0.063116 0.376042 -0.063758 0.004195 0.004195 8.113069 7 H 0.381797 0.005676 -0.024836 0.002795 -0.007960 0.004179 8 H 0.381797 0.005676 -0.024836 -0.007960 0.002795 0.004179 7 8 1 C 0.381797 0.381797 2 C 0.005676 0.005676 3 C -0.024836 -0.024836 4 H 0.002795 -0.007960 5 H -0.007960 0.002795 6 O 0.004179 0.004179 7 H 0.558288 -0.030149 8 H -0.030149 0.558288 Mulliken charges: 1 1 C -0.110606 2 C 0.161811 3 C -0.112818 4 H 0.110088 5 H 0.110088 6 O -0.378985 7 H 0.110211 8 H 0.110211 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109815 2 C 0.161811 3 C 0.107359 6 O -0.378985 APT charges: 1 1 C -0.168803 2 C 0.911596 3 C -0.172278 4 H 0.035085 5 H 0.035085 6 O -0.711201 7 H 0.035258 8 H 0.035258 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.098287 2 C 0.911596 3 C -0.102108 6 O -0.711201 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0055 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= 0.0000 YZ= 0.0159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= 0.0000 YZ= 0.0159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0141 ZZZ= -1.1798 XYY= -0.0000 XXY= -0.0006 XXZ= -0.2845 XZZ= -0.0000 YZZ= -0.0507 YYZ= -1.4807 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3391 ZZZZ= -202.1146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0216 ZZZX= 0.0000 ZZZY= 0.1395 XXYY= -18.2675 XXZZ= -34.0461 YYZZ= -45.1592 XXYZ= 0.0239 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.088548003826D+02 E-N=-6.658920093492D+02 KE= 1.911782208806D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 -0.020 44.360 Approx polarizability: 40.941 -0.000 52.590 -0.000 -0.040 66.727 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 0.000004189 -0.001313078 2 6 -0.000000000 0.000756590 0.000007026 3 6 0.000000000 0.000020110 0.001297346 4 1 0.000021709 -0.000172177 -0.000223395 5 1 -0.000021709 -0.000172177 -0.000223395 6 8 0.000000000 -0.000102324 -0.000001198 7 1 0.000013762 -0.000167106 0.000228348 8 1 -0.000013762 -0.000167106 0.000228348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313078 RMS 0.000423832 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8548003806 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 -0.000261 0.000000 Rot= 1.000000 0.000121 -0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944382596 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54785286D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.00D-08 5.20D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.12D-11 1.14D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.23D-14 6.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19953 -10.19912 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14912 0.16723 0.18398 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22032 0.24757 0.27542 Alpha virt. eigenvalues -- 0.28064 0.28334 0.29975 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46462 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55713 0.57397 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61688 0.64719 0.65485 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88896 0.92547 0.93740 0.93871 Alpha virt. eigenvalues -- 0.95653 0.96366 1.09354 1.09430 1.09963 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23037 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48370 1.51118 1.59923 Alpha virt. eigenvalues -- 1.65024 1.66359 1.75604 1.75946 1.85866 Alpha virt. eigenvalues -- 1.90831 2.03573 2.15104 2.18958 2.19174 Alpha virt. eigenvalues -- 2.28290 2.30830 2.33163 2.35881 2.37656 Alpha virt. eigenvalues -- 2.54512 2.55462 2.57440 2.74045 2.74201 Alpha virt. eigenvalues -- 2.80597 2.84474 2.90218 2.93469 3.04244 Alpha virt. eigenvalues -- 3.08731 3.11523 3.15235 3.15922 3.30923 Alpha virt. eigenvalues -- 3.39094 3.39603 3.42099 3.42703 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60962 3.67553 3.72309 3.88519 Alpha virt. eigenvalues -- 4.00584 4.09522 4.22350 4.39634 4.80368 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88150 23.97731 Alpha virt. eigenvalues -- 24.17231 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025761 0.256255 0.179608 -0.024836 -0.024836 -0.063758 2 C 0.256255 4.932444 0.251631 0.005676 0.005676 0.376042 3 C 0.179608 0.251631 5.028160 0.381797 0.381797 -0.063116 4 H -0.024836 0.005676 0.381797 0.558288 -0.030149 0.004179 5 H -0.024836 0.005676 0.381797 -0.030149 0.558288 0.004179 6 O -0.063758 0.376042 -0.063116 0.004179 0.004179 8.113069 7 H 0.382312 0.005233 -0.024636 0.002795 -0.007960 0.004195 8 H 0.382312 0.005233 -0.024636 -0.007960 0.002795 0.004195 7 8 1 C 0.382312 0.382312 2 C 0.005233 0.005233 3 C -0.024636 -0.024636 4 H 0.002795 -0.007960 5 H -0.007960 0.002795 6 O 0.004195 0.004195 7 H 0.558130 -0.030158 8 H -0.030158 0.558130 Mulliken charges: 1 1 C -0.112818 2 C 0.161811 3 C -0.110606 4 H 0.110211 5 H 0.110211 6 O -0.378985 7 H 0.110088 8 H 0.110088 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107359 2 C 0.161811 3 C 0.109815 6 O -0.378985 APT charges: 1 1 C -0.172278 2 C 0.911596 3 C -0.168803 4 H 0.035258 5 H 0.035258 6 O -0.711201 7 H 0.035085 8 H 0.035085 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.102108 2 C 0.911596 3 C -0.098287 6 O -0.711201 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0055 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= -0.0000 XZ= -0.0000 YZ= -0.0159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0000 XZ= -0.0000 YZ= -0.0159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0141 ZZZ= -1.1798 XYY= 0.0000 XXY= 0.0006 XXZ= -0.2845 XZZ= 0.0000 YZZ= 0.0507 YYZ= -1.4807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3391 ZZZZ= -202.1146 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0216 ZZZX= -0.0000 ZZZY= -0.1395 XXYY= -18.2675 XXZZ= -34.0461 YYZZ= -45.1592 XXYZ= -0.0239 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.088548003806D+02 E-N=-6.658920093451D+02 KE= 1.911782208804D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 0.020 44.360 Approx polarizability: 40.941 0.000 52.590 0.000 0.040 66.727 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 -0.000020110 0.001297346 2 6 0.000000000 -0.000756590 0.000007026 3 6 -0.000000000 -0.000004189 -0.001313078 4 1 -0.000013762 0.000167106 0.000228348 5 1 0.000013762 0.000167106 0.000228348 6 8 -0.000000000 0.000102324 -0.000001198 7 1 -0.000021709 0.000172177 -0.000223395 8 1 0.000021709 0.000172177 -0.000223395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313078 RMS 0.000423832 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547713492 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000070 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000104 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944381943 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786860D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.99D-08 5.17D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.11D-11 1.33D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.28D-14 7.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19942 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43224 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03793 0.03820 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20028 0.22032 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44856 0.46467 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57396 0.59025 0.61644 Alpha virt. eigenvalues -- 0.61692 0.64719 0.65487 0.74103 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93717 0.93890 Alpha virt. eigenvalues -- 0.95629 0.96384 1.09354 1.09418 1.09979 Alpha virt. eigenvalues -- 1.10856 1.16604 1.18051 1.23027 1.23367 Alpha virt. eigenvalues -- 1.27909 1.30819 1.48371 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65023 1.66360 1.75606 1.75941 1.85874 Alpha virt. eigenvalues -- 1.90825 2.03568 2.15111 2.18958 2.19169 Alpha virt. eigenvalues -- 2.28288 2.30825 2.33169 2.35881 2.37659 Alpha virt. eigenvalues -- 2.54515 2.55463 2.57440 2.74053 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84484 2.90216 2.93475 3.04234 Alpha virt. eigenvalues -- 3.08731 3.11521 3.15239 3.15920 3.30920 Alpha virt. eigenvalues -- 3.39094 3.39602 3.42097 3.42704 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60963 3.67559 3.72305 3.88519 Alpha virt. eigenvalues -- 4.00586 4.09520 4.22351 4.39633 4.80372 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79069 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21235 23.88152 23.97727 Alpha virt. eigenvalues -- 24.17232 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026917 0.253972 0.179618 -0.024913 -0.024555 -0.063438 2 C 0.253972 4.932372 0.253972 0.005350 0.005552 0.376052 3 C 0.179618 0.253972 5.026917 0.382540 0.381569 -0.063438 4 H -0.024913 0.005350 0.382540 0.557848 -0.030153 0.004183 5 H -0.024555 0.005552 0.381569 -0.030153 0.558580 0.004191 6 O -0.063438 0.376052 -0.063438 0.004183 0.004191 8.113062 7 H 0.381569 0.005552 -0.024555 0.002795 -0.007997 0.004191 8 H 0.382540 0.005350 -0.024913 -0.007925 0.002795 0.004183 7 8 1 C 0.381569 0.382540 2 C 0.005552 0.005350 3 C -0.024555 -0.024913 4 H 0.002795 -0.007925 5 H -0.007997 0.002795 6 O 0.004191 0.004183 7 H 0.558580 -0.030153 8 H -0.030153 0.557848 Mulliken charges: 1 1 C -0.111711 2 C 0.161827 3 C -0.111711 4 H 0.110274 5 H 0.110016 6 O -0.378986 7 H 0.110016 8 H 0.110274 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108580 2 C 0.161827 3 C 0.108580 6 O -0.378986 APT charges: 1 1 C -0.170534 2 C 0.911593 3 C -0.170534 4 H 0.035647 5 H 0.034689 6 O -0.711195 7 H 0.034689 8 H 0.035647 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100199 2 C 0.911593 3 C -0.100199 6 O -0.711195 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6684 XY= 0.0000 XZ= 0.0224 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1525 XY= 0.0000 XZ= 0.0224 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0000 ZZZ= -1.1803 XYY= -0.0044 XXY= 0.0000 XXZ= -0.2845 XZZ= -0.0533 YZZ= 0.0000 YYZ= -1.4809 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8850 YYYY= -93.3391 ZZZZ= -202.1136 XXXY= -0.0000 XXXZ= -0.0223 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0398 ZZZY= -0.0000 XXYY= -18.2675 XXZZ= -34.0461 YYZZ= -45.1587 XXYZ= -0.0000 YYXZ= 0.0244 ZZXY= -0.0000 N-N= 1.088547713492D+02 E-N=-6.658919657998D+02 KE= 1.911782184595D+02 Exact polarizability: 28.947 -0.000 38.477 0.010 0.000 44.359 Approx polarizability: 40.941 0.000 52.590 0.001 0.000 66.726 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 0.000766947 -0.000002887 -0.000000507 2 6 -0.001683790 -0.000000000 0.000001101 3 6 0.000766947 0.000002887 -0.000000507 4 1 -0.000046289 -0.000005802 0.000323600 5 1 -0.000052126 0.000003591 -0.000323102 6 8 0.000346725 0.000000000 -0.000001082 7 1 -0.000052126 -0.000003591 -0.000323102 8 1 -0.000046289 0.000005802 0.000323600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683790 RMS 0.000435882 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547713492 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000070 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944381943 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786860D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.99D-08 5.17D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.10D-11 1.32D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.23D-14 7.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19942 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56264 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43224 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03793 0.03820 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20028 0.22032 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44856 0.46467 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57396 0.59025 0.61644 Alpha virt. eigenvalues -- 0.61692 0.64719 0.65487 0.74103 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93717 0.93890 Alpha virt. eigenvalues -- 0.95629 0.96384 1.09354 1.09418 1.09979 Alpha virt. eigenvalues -- 1.10856 1.16604 1.18051 1.23027 1.23367 Alpha virt. eigenvalues -- 1.27909 1.30819 1.48371 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65023 1.66360 1.75606 1.75941 1.85874 Alpha virt. eigenvalues -- 1.90825 2.03568 2.15111 2.18958 2.19169 Alpha virt. eigenvalues -- 2.28288 2.30825 2.33169 2.35881 2.37659 Alpha virt. eigenvalues -- 2.54515 2.55463 2.57440 2.74053 2.74191 Alpha virt. eigenvalues -- 2.80596 2.84484 2.90216 2.93475 3.04234 Alpha virt. eigenvalues -- 3.08731 3.11521 3.15239 3.15920 3.30920 Alpha virt. eigenvalues -- 3.39094 3.39602 3.42097 3.42704 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60963 3.67559 3.72305 3.88519 Alpha virt. eigenvalues -- 4.00586 4.09520 4.22351 4.39633 4.80372 Alpha virt. eigenvalues -- 5.05465 5.21569 5.95709 6.78173 6.79069 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21235 23.88152 23.97727 Alpha virt. eigenvalues -- 24.17232 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026917 0.253972 0.179618 -0.024555 -0.024913 -0.063438 2 C 0.253972 4.932372 0.253972 0.005552 0.005350 0.376052 3 C 0.179618 0.253972 5.026917 0.381569 0.382540 -0.063438 4 H -0.024555 0.005552 0.381569 0.558580 -0.030153 0.004191 5 H -0.024913 0.005350 0.382540 -0.030153 0.557848 0.004183 6 O -0.063438 0.376052 -0.063438 0.004191 0.004183 8.113062 7 H 0.382540 0.005350 -0.024913 0.002795 -0.007925 0.004183 8 H 0.381569 0.005552 -0.024555 -0.007997 0.002795 0.004191 7 8 1 C 0.382540 0.381569 2 C 0.005350 0.005552 3 C -0.024913 -0.024555 4 H 0.002795 -0.007997 5 H -0.007925 0.002795 6 O 0.004183 0.004191 7 H 0.557848 -0.030153 8 H -0.030153 0.558580 Mulliken charges: 1 1 C -0.111711 2 C 0.161827 3 C -0.111711 4 H 0.110016 5 H 0.110274 6 O -0.378986 7 H 0.110274 8 H 0.110016 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108580 2 C 0.161827 3 C 0.108580 6 O -0.378986 APT charges: 1 1 C -0.170534 2 C 0.911593 3 C -0.170534 4 H 0.034689 5 H 0.035647 6 O -0.711195 7 H 0.035647 8 H 0.034689 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100199 2 C 0.911593 3 C -0.100199 6 O -0.711195 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6684 XY= -0.0000 XZ= -0.0224 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1525 XY= -0.0000 XZ= -0.0224 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0000 ZZZ= -1.1803 XYY= 0.0044 XXY= -0.0000 XXZ= -0.2845 XZZ= 0.0533 YZZ= -0.0000 YYZ= -1.4809 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8850 YYYY= -93.3391 ZZZZ= -202.1136 XXXY= 0.0000 XXXZ= 0.0223 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0398 ZZZY= 0.0000 XXYY= -18.2675 XXZZ= -34.0461 YYZZ= -45.1587 XXYZ= -0.0000 YYXZ= -0.0244 ZZXY= 0.0000 N-N= 1.088547713492D+02 E-N=-6.658919657999D+02 KE= 1.911782184595D+02 Exact polarizability: 28.947 -0.000 38.477 -0.010 0.000 44.359 Approx polarizability: 40.941 -0.000 52.590 -0.001 -0.000 66.726 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 -0.000766947 -0.000002887 -0.000000507 2 6 0.001683790 0.000000000 0.000001101 3 6 -0.000766947 0.000002887 -0.000000507 4 1 0.000052126 0.000003591 -0.000323102 5 1 0.000046289 -0.000005802 0.000323600 6 8 -0.000346725 -0.000000000 -0.000001082 7 1 0.000046289 0.000005802 0.000323600 8 1 0.000052126 -0.000003591 -0.000323102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683790 RMS 0.000435882 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547698670 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000235 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944381106 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.15D-11 1.33D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.36D-14 7.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19942 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34064 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16723 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24755 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41153 0.43769 0.44860 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57399 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65484 0.74105 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88896 0.92548 0.93736 0.93871 Alpha virt. eigenvalues -- 0.95648 0.96372 1.09350 1.09435 1.09961 Alpha virt. eigenvalues -- 1.10857 1.16604 1.18051 1.23036 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30820 1.48370 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65022 1.66361 1.75605 1.75941 1.85876 Alpha virt. eigenvalues -- 1.90825 2.03572 2.15108 2.18957 2.19169 Alpha virt. eigenvalues -- 2.28278 2.30842 2.33145 2.35894 2.37658 Alpha virt. eigenvalues -- 2.54513 2.55462 2.57440 2.74053 2.74189 Alpha virt. eigenvalues -- 2.80590 2.84487 2.90217 2.93473 3.04242 Alpha virt. eigenvalues -- 3.08729 3.11526 3.15221 3.15937 3.30923 Alpha virt. eigenvalues -- 3.39096 3.39599 3.42092 3.42706 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60967 3.67557 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09522 4.22346 4.39633 4.80368 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97726 Alpha virt. eigenvalues -- 24.17234 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026965 0.253960 0.179591 -0.025176 -0.024294 -0.063440 2 C 0.253960 4.932399 0.253960 0.006178 0.004731 0.376051 3 C 0.179591 0.253960 5.026965 0.381579 0.382522 -0.063440 4 H -0.025176 0.006178 0.381579 0.558461 -0.030152 0.004194 5 H -0.024294 0.004731 0.382522 -0.030152 0.557963 0.004180 6 O -0.063440 0.376051 -0.063440 0.004194 0.004180 8.113069 7 H 0.381579 0.006178 -0.025176 0.002838 -0.007961 0.004194 8 H 0.382522 0.004731 -0.024294 -0.007961 0.002753 0.004180 7 8 1 C 0.381579 0.382522 2 C 0.006178 0.004731 3 C -0.025176 -0.024294 4 H 0.002838 -0.007961 5 H -0.007961 0.002753 6 O 0.004194 0.004180 7 H 0.558461 -0.030152 8 H -0.030152 0.557963 Mulliken charges: 1 1 C -0.111707 2 C 0.161812 3 C -0.111707 4 H 0.110038 5 H 0.110257 6 O -0.378988 7 H 0.110038 8 H 0.110257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108588 2 C 0.161812 3 C 0.108588 6 O -0.378988 APT charges: 1 1 C -0.170531 2 C 0.911579 3 C -0.170531 4 H 0.034761 5 H 0.035577 6 O -0.711195 7 H 0.034761 8 H 0.035577 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100192 2 C 0.911579 3 C -0.100192 6 O -0.711195 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= 0.0221 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0221 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1800 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2845 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4808 XYZ= -0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8850 YYYY= -93.3387 ZZZZ= -202.1140 XXXY= -0.0230 XXXZ= 0.0000 YYYX= 0.0683 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.2676 XXZZ= -34.0461 YYZZ= -45.1592 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0239 N-N= 1.088547698670D+02 E-N=-6.658919602699D+02 KE= 1.911782133678D+02 Exact polarizability: 28.947 0.024 38.477 -0.000 0.000 44.359 Approx polarizability: 40.941 0.051 52.590 0.000 0.000 66.726 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 0.001016982 -0.000007519 -0.000001471 2 6 0.000000000 -0.000000000 -0.000001908 3 6 -0.001016982 0.000007519 -0.000001471 4 1 0.000048342 0.000374716 0.000218739 5 1 0.000040019 -0.000377526 -0.000216327 6 8 -0.000000000 0.000000000 0.000000026 7 1 -0.000048342 -0.000374716 0.000218739 8 1 -0.000040019 0.000377526 -0.000216327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016982 RMS 0.000343491 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547698673 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000235 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944381106 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54787840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.35D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.44D-14 7.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19942 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51236 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38677 -0.34064 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16723 0.18397 Alpha virt. eigenvalues -- 0.19265 0.20027 0.22033 0.24755 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28333 0.29974 0.32131 0.37892 Alpha virt. eigenvalues -- 0.41153 0.43769 0.44860 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57399 0.59022 0.61649 Alpha virt. eigenvalues -- 0.61689 0.64719 0.65484 0.74105 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88896 0.92548 0.93736 0.93871 Alpha virt. eigenvalues -- 0.95648 0.96372 1.09350 1.09435 1.09961 Alpha virt. eigenvalues -- 1.10857 1.16604 1.18051 1.23036 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30820 1.48370 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65022 1.66361 1.75605 1.75941 1.85876 Alpha virt. eigenvalues -- 1.90825 2.03572 2.15108 2.18957 2.19169 Alpha virt. eigenvalues -- 2.28278 2.30842 2.33145 2.35894 2.37658 Alpha virt. eigenvalues -- 2.54513 2.55462 2.57440 2.74053 2.74189 Alpha virt. eigenvalues -- 2.80590 2.84487 2.90217 2.93473 3.04242 Alpha virt. eigenvalues -- 3.08729 3.11526 3.15221 3.15937 3.30923 Alpha virt. eigenvalues -- 3.39096 3.39599 3.42092 3.42706 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60967 3.67557 3.72306 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09522 4.22346 4.39633 4.80368 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97726 Alpha virt. eigenvalues -- 24.17234 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026965 0.253960 0.179591 -0.024294 -0.025176 -0.063440 2 C 0.253960 4.932399 0.253960 0.004731 0.006178 0.376051 3 C 0.179591 0.253960 5.026965 0.382522 0.381579 -0.063440 4 H -0.024294 0.004731 0.382522 0.557963 -0.030152 0.004180 5 H -0.025176 0.006178 0.381579 -0.030152 0.558461 0.004194 6 O -0.063440 0.376051 -0.063440 0.004180 0.004194 8.113069 7 H 0.382522 0.004731 -0.024294 0.002753 -0.007961 0.004180 8 H 0.381579 0.006178 -0.025176 -0.007961 0.002838 0.004194 7 8 1 C 0.382522 0.381579 2 C 0.004731 0.006178 3 C -0.024294 -0.025176 4 H 0.002753 -0.007961 5 H -0.007961 0.002838 6 O 0.004180 0.004194 7 H 0.557963 -0.030152 8 H -0.030152 0.558461 Mulliken charges: 1 1 C -0.111707 2 C 0.161812 3 C -0.111707 4 H 0.110257 5 H 0.110038 6 O -0.378988 7 H 0.110257 8 H 0.110038 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108588 2 C 0.161812 3 C 0.108588 6 O -0.378988 APT charges: 1 1 C -0.170531 2 C 0.911579 3 C -0.170531 4 H 0.035577 5 H 0.034761 6 O -0.711195 7 H 0.035577 8 H 0.034761 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100192 2 C 0.911579 3 C -0.100192 6 O -0.711195 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= -0.0221 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0221 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1800 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2845 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4808 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8850 YYYY= -93.3387 ZZZZ= -202.1140 XXXY= 0.0230 XXXZ= -0.0000 YYYX= -0.0683 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2676 XXZZ= -34.0461 YYZZ= -45.1592 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0239 N-N= 1.088547698673D+02 E-N=-6.658919602707D+02 KE= 1.911782133678D+02 Exact polarizability: 28.947 -0.024 38.477 -0.000 0.000 44.359 Approx polarizability: 40.941 -0.051 52.590 -0.000 -0.000 66.726 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 -0.001016982 -0.000007519 -0.000001471 2 6 -0.000000000 0.000000000 -0.000001908 3 6 0.001016982 0.000007519 -0.000001471 4 1 -0.000040019 -0.000377526 -0.000216327 5 1 -0.000048342 0.000374716 0.000218739 6 8 0.000000000 -0.000000000 0.000000026 7 1 0.000040019 0.000377526 -0.000216327 8 1 0.000048342 -0.000374716 0.000218739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016982 RMS 0.000343491 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547659570 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000430 0.000000 Rot= 1.000000 -0.000033 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944376627 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786468D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.20D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.18D-11 1.20D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.47D-14 6.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14090 -10.28177 -10.19948 -10.19916 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51237 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38676 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14911 0.16723 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28060 0.28339 0.29974 0.32131 0.37894 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46465 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57397 0.59022 0.61648 Alpha virt. eigenvalues -- 0.61690 0.64717 0.65488 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93737 0.93864 Alpha virt. eigenvalues -- 0.95650 0.96368 1.09353 1.09417 1.09967 Alpha virt. eigenvalues -- 1.10864 1.16604 1.18051 1.23042 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65019 1.66366 1.75506 1.76050 1.85869 Alpha virt. eigenvalues -- 1.90831 2.03568 2.15108 2.18480 2.19647 Alpha virt. eigenvalues -- 2.28294 2.30830 2.33167 2.35845 2.37705 Alpha virt. eigenvalues -- 2.54512 2.55460 2.57442 2.74039 2.74204 Alpha virt. eigenvalues -- 2.80592 2.84471 2.90224 2.93471 3.04239 Alpha virt. eigenvalues -- 3.08729 3.11529 3.15234 3.15921 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42095 3.42703 3.46929 Alpha virt. eigenvalues -- 3.57284 3.60962 3.67564 3.72309 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09516 4.22343 4.39633 4.80374 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78174 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97728 Alpha virt. eigenvalues -- 24.17233 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024437 0.255579 0.179598 -0.024643 -0.024643 -0.063526 2 C 0.255579 4.932426 0.252316 0.005786 0.005786 0.376054 3 C 0.179598 0.252316 5.029508 0.381889 0.381889 -0.063356 4 H -0.024643 0.005786 0.381889 0.558387 -0.030551 0.004172 5 H -0.024643 0.005786 0.381889 -0.030551 0.558387 0.004172 6 O -0.063526 0.376054 -0.063356 0.004172 0.004172 8.113070 7 H 0.382214 0.005120 -0.024824 0.002796 -0.007961 0.004202 8 H 0.382214 0.005120 -0.024824 -0.007961 0.002796 0.004202 7 8 1 C 0.382214 0.382214 2 C 0.005120 0.005120 3 C -0.024824 -0.024824 4 H 0.002796 -0.007961 5 H -0.007961 0.002796 6 O 0.004202 0.004202 7 H 0.558041 -0.029760 8 H -0.029760 0.558041 Mulliken charges: 1 1 C -0.111228 2 C 0.161814 3 C -0.112194 4 H 0.110126 5 H 0.110126 6 O -0.378990 7 H 0.110173 8 H 0.110173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109118 2 C 0.161814 3 C 0.108058 6 O -0.378990 APT charges: 1 1 C -0.170085 2 C 0.911591 3 C -0.170997 4 H 0.034829 5 H 0.034829 6 O -0.711199 7 H 0.035516 8 H 0.035516 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099053 2 C 0.911591 3 C -0.101339 6 O -0.711199 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0039 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= -0.0000 XZ= -0.0000 YZ= -0.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0000 XZ= -0.0000 YZ= -0.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0530 ZZZ= -1.1800 XYY= 0.0000 XXY= -0.0339 XXZ= -0.2845 XZZ= 0.0000 YZZ= 0.0318 YYZ= -1.4810 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3389 ZZZZ= -202.1144 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0690 ZZZX= -0.0000 ZZZY= -0.0204 XXYY= -18.2679 XXZZ= -34.0463 YYZZ= -45.1587 XXYZ= 0.0332 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088547659570D+02 E-N=-6.658919327163D+02 KE= 1.911781974398D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 -0.050 44.359 Approx polarizability: 40.941 -0.000 52.591 -0.000 -0.090 66.726 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 0.000902356 0.000397305 2 6 0.000000000 0.000246250 -0.000000205 3 6 -0.000000000 0.000913112 -0.000402188 4 1 -0.000395321 -0.000501032 0.000267573 5 1 0.000395321 -0.000501032 0.000267573 6 8 -0.000000000 -0.000066077 -0.000000125 7 1 -0.000401271 -0.000496789 -0.000264967 8 1 0.000401271 -0.000496789 -0.000264967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913112 RMS 0.000405509 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547659576 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000430 -0.000000 Rot= 1.000000 0.000033 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944376627 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54786468D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.20D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.14D-11 1.21D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.34D-14 6.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14090 -10.28177 -10.19948 -10.19916 -1.06863 Alpha occ. eigenvalues -- -0.87723 -0.64126 -0.56263 -0.51237 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38676 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01895 0.03804 0.03808 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11512 0.13563 0.14911 0.16723 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28060 0.28339 0.29974 0.32131 0.37894 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46465 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57397 0.59022 0.61648 Alpha virt. eigenvalues -- 0.61690 0.64717 0.65488 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93737 0.93864 Alpha virt. eigenvalues -- 0.95650 0.96368 1.09353 1.09417 1.09967 Alpha virt. eigenvalues -- 1.10864 1.16604 1.18051 1.23042 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59924 Alpha virt. eigenvalues -- 1.65019 1.66366 1.75506 1.76050 1.85869 Alpha virt. eigenvalues -- 1.90831 2.03568 2.15108 2.18480 2.19647 Alpha virt. eigenvalues -- 2.28294 2.30830 2.33167 2.35845 2.37705 Alpha virt. eigenvalues -- 2.54512 2.55460 2.57442 2.74039 2.74204 Alpha virt. eigenvalues -- 2.80592 2.84471 2.90224 2.93471 3.04239 Alpha virt. eigenvalues -- 3.08729 3.11529 3.15234 3.15921 3.30922 Alpha virt. eigenvalues -- 3.39095 3.39602 3.42095 3.42703 3.46929 Alpha virt. eigenvalues -- 3.57284 3.60962 3.67564 3.72309 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09516 4.22343 4.39633 4.80374 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78174 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88153 23.97728 Alpha virt. eigenvalues -- 24.17233 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029508 0.252316 0.179598 -0.024824 -0.024824 -0.063356 2 C 0.252316 4.932426 0.255579 0.005120 0.005120 0.376054 3 C 0.179598 0.255579 5.024437 0.382214 0.382214 -0.063526 4 H -0.024824 0.005120 0.382214 0.558041 -0.029760 0.004202 5 H -0.024824 0.005120 0.382214 -0.029760 0.558041 0.004202 6 O -0.063356 0.376054 -0.063526 0.004202 0.004202 8.113070 7 H 0.381889 0.005786 -0.024643 0.002796 -0.007961 0.004172 8 H 0.381889 0.005786 -0.024643 -0.007961 0.002796 0.004172 7 8 1 C 0.381889 0.381889 2 C 0.005786 0.005786 3 C -0.024643 -0.024643 4 H 0.002796 -0.007961 5 H -0.007961 0.002796 6 O 0.004172 0.004172 7 H 0.558387 -0.030551 8 H -0.030551 0.558387 Mulliken charges: 1 1 C -0.112194 2 C 0.161814 3 C -0.111228 4 H 0.110173 5 H 0.110173 6 O -0.378990 7 H 0.110126 8 H 0.110126 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108058 2 C 0.161814 3 C 0.109118 6 O -0.378990 APT charges: 1 1 C -0.170997 2 C 0.911591 3 C -0.170085 4 H 0.035516 5 H 0.035516 6 O -0.711199 7 H 0.034829 8 H 0.034829 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101339 2 C 0.911591 3 C -0.099053 6 O -0.711199 Electronic spatial extent (au): = 241.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0039 Z= -3.0490 Tot= 3.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6898 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= 0.0000 YZ= 0.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= 0.0000 YZ= 0.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0530 ZZZ= -1.1800 XYY= -0.0000 XXY= 0.0339 XXZ= -0.2845 XZZ= -0.0000 YZZ= -0.0318 YYZ= -1.4810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3389 ZZZZ= -202.1144 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0690 ZZZX= 0.0000 ZZZY= 0.0204 XXYY= -18.2679 XXZZ= -34.0463 YYZZ= -45.1587 XXYZ= -0.0332 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.088547659576D+02 E-N=-6.658919327176D+02 KE= 1.911781974400D+02 Exact polarizability: 28.947 -0.000 38.477 -0.000 0.050 44.359 Approx polarizability: 40.941 0.000 52.591 0.000 0.090 66.726 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 -0.000913112 -0.000402188 2 6 -0.000000000 -0.000246250 -0.000000205 3 6 0.000000000 -0.000902356 0.000397305 4 1 0.000401271 0.000496789 -0.000264967 5 1 -0.000401271 0.000496789 -0.000264967 6 8 0.000000000 0.000066077 -0.000000125 7 1 0.000395321 0.000501032 0.000267573 8 1 -0.000395321 0.000501032 0.000267573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913112 RMS 0.000405509 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8750007959 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.49D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000000 -0.000239 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944376296 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54865606D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.83D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.77D-05 1.04D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.85D-08 5.01D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.15D-11 1.38D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.53D-14 7.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.27 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 -- -19.14088 -10.28176 -10.19935 -10.19916 -1.06884 Alpha occ. eigenvalues -- -0.87745 -0.64147 -0.56326 -0.51171 -0.48198 Alpha occ. eigenvalues -- -0.43259 -0.40255 -0.38672 -0.34098 -0.25134 Alpha virt. eigenvalues -- -0.04787 0.00181 0.01887 0.03808 0.03825 Alpha virt. eigenvalues -- 0.06639 0.06988 0.07333 0.07990 0.08938 Alpha virt. eigenvalues -- 0.11515 0.13586 0.14916 0.16749 0.18419 Alpha virt. eigenvalues -- 0.19220 0.20030 0.21996 0.24850 0.27548 Alpha virt. eigenvalues -- 0.28065 0.28286 0.29974 0.32132 0.37941 Alpha virt. eigenvalues -- 0.41105 0.43759 0.44886 0.46427 0.52496 Alpha virt. eigenvalues -- 0.52861 0.55737 0.57333 0.59050 0.61623 Alpha virt. eigenvalues -- 0.61696 0.64798 0.65498 0.74094 0.76243 Alpha virt. eigenvalues -- 0.76513 0.88858 0.92568 0.93688 0.93690 Alpha virt. eigenvalues -- 0.95735 0.96404 1.09354 1.09881 1.09963 Alpha virt. eigenvalues -- 1.10872 1.16584 1.17991 1.23138 1.23347 Alpha virt. eigenvalues -- 1.27900 1.30775 1.48382 1.51144 1.59838 Alpha virt. eigenvalues -- 1.65145 1.66200 1.75964 1.76131 1.85637 Alpha virt. eigenvalues -- 1.90484 2.03661 2.15087 2.19460 2.19719 Alpha virt. eigenvalues -- 2.28015 2.30706 2.33176 2.35806 2.37309 Alpha virt. eigenvalues -- 2.54703 2.55358 2.57466 2.74204 2.74208 Alpha virt. eigenvalues -- 2.80539 2.84430 2.90057 2.93423 3.04283 Alpha virt. eigenvalues -- 3.08600 3.11591 3.15262 3.15863 3.30924 Alpha virt. eigenvalues -- 3.39155 3.39528 3.42168 3.42643 3.46932 Alpha virt. eigenvalues -- 3.57242 3.60631 3.67405 3.72516 3.88489 Alpha virt. eigenvalues -- 4.00774 4.09550 4.22377 4.39774 4.80567 Alpha virt. eigenvalues -- 5.05479 5.21596 5.95815 6.78184 6.79063 Alpha virt. eigenvalues -- 7.10586 7.20641 7.21243 23.88216 23.97876 Alpha virt. eigenvalues -- 24.17171 49.99085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028168 0.254430 0.178459 -0.024431 -0.024431 -0.063484 2 C 0.254430 4.930623 0.254430 0.005562 0.005562 0.375749 3 C 0.178459 0.254430 5.028168 0.381764 0.381764 -0.063484 4 H -0.024431 0.005562 0.381764 0.558484 -0.030606 0.004179 5 H -0.024431 0.005562 0.381764 -0.030606 0.558484 0.004179 6 O -0.063484 0.375749 -0.063484 0.004179 0.004179 8.113242 7 H 0.381764 0.005562 -0.024431 0.002798 -0.007925 0.004179 8 H 0.381764 0.005562 -0.024431 -0.007925 0.002798 0.004179 7 8 1 C 0.381764 0.381764 2 C 0.005562 0.005562 3 C -0.024431 -0.024431 4 H 0.002798 -0.007925 5 H -0.007925 0.002798 6 O 0.004179 0.004179 7 H 0.558484 -0.030606 8 H -0.030606 0.558484 Mulliken charges: 1 1 C -0.112239 2 C 0.162519 3 C -0.112239 4 H 0.110175 5 H 0.110175 6 O -0.378740 7 H 0.110175 8 H 0.110175 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108110 2 C 0.162519 3 C 0.108110 6 O -0.378740 APT charges: 1 1 C -0.170674 2 C 0.913034 3 C -0.170674 4 H 0.034877 5 H 0.034877 6 O -0.711194 7 H 0.034877 8 H 0.034877 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100920 2 C 0.913034 3 C -0.100920 6 O -0.711194 Electronic spatial extent (au): = 241.7003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0520 Tot= 3.0520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7190 YY= -23.1559 ZZ= -28.6456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7878 YY= 1.3510 ZZ= -4.1388 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2075 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2526 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5289 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8887 YYYY= -93.2658 ZZZZ= -202.0131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2818 XXZZ= -34.0527 YYZZ= -45.0795 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088750007959D+02 E-N=-6.659340473223D+02 KE= 1.911814794375D+02 Exact polarizability: 28.926 -0.000 38.515 -0.000 0.000 44.359 Approx polarizability: 40.891 -0.000 52.647 -0.000 -0.000 66.721 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 -0.001038313 -0.000822575 2 6 -0.000000000 0.000000000 -0.000158905 3 6 0.000000000 0.001038313 -0.000822575 4 1 -0.000400022 -0.000474044 0.000285037 5 1 0.000400022 -0.000474044 0.000285037 6 8 0.000000000 -0.000000000 0.000663908 7 1 0.000400022 0.000474044 0.000285037 8 1 -0.000400022 0.000474044 0.000285037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038313 RMS 0.000493263 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8345607096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.45D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000000 0.000239 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944376309 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54708252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.96D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.43D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.08D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.74D-03 1.73D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.18D-08 5.41D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.30D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.28D-14 7.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14093 -10.28178 -10.19949 -10.19930 -1.06841 Alpha occ. eigenvalues -- -0.87702 -0.64105 -0.56201 -0.51301 -0.48156 Alpha occ. eigenvalues -- -0.43188 -0.40429 -0.38681 -0.34032 -0.25100 Alpha virt. eigenvalues -- -0.04760 0.00180 0.01902 0.03783 0.03809 Alpha virt. eigenvalues -- 0.06601 0.07004 0.07315 0.07962 0.08928 Alpha virt. eigenvalues -- 0.11507 0.13540 0.14907 0.16699 0.18373 Alpha virt. eigenvalues -- 0.19308 0.20025 0.22070 0.24661 0.27537 Alpha virt. eigenvalues -- 0.28065 0.28382 0.29975 0.32131 0.37845 Alpha virt. eigenvalues -- 0.41201 0.43779 0.44833 0.46500 0.52523 Alpha virt. eigenvalues -- 0.52947 0.55687 0.57464 0.58993 0.61601 Alpha virt. eigenvalues -- 0.61755 0.64641 0.65473 0.74115 0.76204 Alpha virt. eigenvalues -- 0.76553 0.88941 0.92530 0.93787 0.94058 Alpha virt. eigenvalues -- 0.95553 0.96331 1.08976 1.09355 1.09967 Alpha virt. eigenvalues -- 1.10836 1.16624 1.18113 1.22937 1.23367 Alpha virt. eigenvalues -- 1.27918 1.30866 1.48360 1.51093 1.60012 Alpha virt. eigenvalues -- 1.64898 1.66527 1.75253 1.75758 1.86110 Alpha virt. eigenvalues -- 1.91175 2.03478 2.15130 2.18465 2.18604 Alpha virt. eigenvalues -- 2.28569 2.30952 2.33162 2.35959 2.38026 Alpha virt. eigenvalues -- 2.54322 2.55567 2.57415 2.73902 2.74167 Alpha virt. eigenvalues -- 2.80650 2.84527 2.90376 2.93518 3.04199 Alpha virt. eigenvalues -- 3.08855 3.11461 3.15206 3.15977 3.30919 Alpha virt. eigenvalues -- 3.39035 3.39675 3.42026 3.42761 3.46922 Alpha virt. eigenvalues -- 3.57337 3.61297 3.67715 3.72097 3.88550 Alpha virt. eigenvalues -- 4.00398 4.09479 4.22313 4.39491 4.80181 Alpha virt. eigenvalues -- 5.05450 5.21544 5.95603 6.78163 6.79073 Alpha virt. eigenvalues -- 7.10480 7.20582 7.21228 23.88092 23.97579 Alpha virt. eigenvalues -- 24.17295 49.99015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025770 0.253488 0.180713 -0.025038 -0.025038 -0.063396 2 C 0.253488 4.934188 0.253488 0.005345 0.005345 0.376353 3 C 0.180713 0.253488 5.025770 0.382338 0.382338 -0.063396 4 H -0.025038 0.005345 0.382338 0.557945 -0.029705 0.004195 5 H -0.025038 0.005345 0.382338 -0.029705 0.557945 0.004195 6 O -0.063396 0.376353 -0.063396 0.004195 0.004195 8.112900 7 H 0.382338 0.005345 -0.025038 0.002794 -0.007997 0.004195 8 H 0.382338 0.005345 -0.025038 -0.007997 0.002794 0.004195 7 8 1 C 0.382338 0.382338 2 C 0.005345 0.005345 3 C -0.025038 -0.025038 4 H 0.002794 -0.007997 5 H -0.007997 0.002794 6 O 0.004195 0.004195 7 H 0.557945 -0.029705 8 H -0.029705 0.557945 Mulliken charges: 1 1 C -0.111176 2 C 0.161101 3 C -0.111176 4 H 0.110123 5 H 0.110123 6 O -0.379241 7 H 0.110123 8 H 0.110123 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109070 2 C 0.161101 3 C 0.109070 6 O -0.379241 APT charges: 1 1 C -0.170409 2 C 0.910146 3 C -0.170409 4 H 0.035469 5 H 0.035469 6 O -0.711205 7 H 0.035469 8 H 0.035469 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099471 2 C 0.910146 3 C -0.099471 6 O -0.711205 Electronic spatial extent (au): = 241.7167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0459 Tot= 3.0459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6607 YY= -23.2229 ZZ= -28.6914 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8643 YY= 1.3021 ZZ= -4.1664 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1526 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3164 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4331 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8811 YYYY= -93.4121 ZZZZ= -202.2156 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.2540 XXZZ= -34.0400 YYZZ= -45.2378 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.088345607096D+02 E-N=-6.658498882553D+02 KE= 1.911749292043D+02 Exact polarizability: 28.969 -0.000 38.440 -0.000 0.000 44.360 Approx polarizability: 40.992 0.000 52.535 0.000 0.000 66.732 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 0.001026425 0.000816465 2 6 0.000000000 -0.000000000 0.000158525 3 6 -0.000000000 -0.001026425 0.000816465 4 1 0.000406236 0.000470163 -0.000282278 5 1 -0.000406236 0.000470163 -0.000282278 6 8 -0.000000000 0.000000000 -0.000662341 7 1 -0.000406236 -0.000470163 -0.000282278 8 1 0.000406236 -0.000470163 -0.000282278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026425 RMS 0.000490204 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8817853893 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.52D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000000 0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944365345 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54488669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.74D+01 3.93D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.40D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.05D-01 1.35D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.67D-03 1.69D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.71D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.92D-08 5.22D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.18D-11 1.35D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.40D-14 7.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.25 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 -- -19.14112 -10.28161 -10.19916 -10.19898 -1.07092 Alpha occ. eigenvalues -- -0.87616 -0.64081 -0.56215 -0.51205 -0.48221 Alpha occ. eigenvalues -- -0.43292 -0.40316 -0.38811 -0.34058 -0.25065 Alpha virt. eigenvalues -- -0.04684 0.00189 0.01903 0.03807 0.03811 Alpha virt. eigenvalues -- 0.06628 0.07006 0.07328 0.07974 0.08925 Alpha virt. eigenvalues -- 0.11512 0.13568 0.14909 0.16734 0.18405 Alpha virt. eigenvalues -- 0.19276 0.19987 0.22055 0.24753 0.27530 Alpha virt. eigenvalues -- 0.28080 0.28319 0.29931 0.32101 0.37939 Alpha virt. eigenvalues -- 0.41174 0.43865 0.44855 0.46473 0.52522 Alpha virt. eigenvalues -- 0.52908 0.55732 0.57414 0.59038 0.61661 Alpha virt. eigenvalues -- 0.61728 0.64735 0.65502 0.74121 0.76328 Alpha virt. eigenvalues -- 0.76602 0.88905 0.92559 0.93745 0.93807 Alpha virt. eigenvalues -- 0.95652 0.96327 1.09312 1.09431 1.09992 Alpha virt. eigenvalues -- 1.10779 1.16528 1.18064 1.23106 1.23317 Alpha virt. eigenvalues -- 1.27906 1.30822 1.48487 1.51202 1.59959 Alpha virt. eigenvalues -- 1.65069 1.66394 1.75598 1.75984 1.85956 Alpha virt. eigenvalues -- 1.90889 2.03773 2.15201 2.18949 2.19175 Alpha virt. eigenvalues -- 2.28294 2.30860 2.33156 2.35982 2.37700 Alpha virt. eigenvalues -- 2.54589 2.55572 2.57568 2.74115 2.74174 Alpha virt. eigenvalues -- 2.80599 2.84534 2.90080 2.93395 3.04203 Alpha virt. eigenvalues -- 3.08808 3.11735 3.15316 3.16011 3.30964 Alpha virt. eigenvalues -- 3.39105 3.39626 3.42015 3.42649 3.46877 Alpha virt. eigenvalues -- 3.57281 3.61046 3.67507 3.72107 3.88907 Alpha virt. eigenvalues -- 4.00259 4.09565 4.22346 4.39380 4.80023 Alpha virt. eigenvalues -- 5.05548 5.21762 5.96360 6.78174 6.79072 Alpha virt. eigenvalues -- 7.10641 7.20752 7.21243 23.88050 23.97766 Alpha virt. eigenvalues -- 24.17567 49.99276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029548 0.255124 0.176625 -0.024380 -0.024380 -0.063303 2 C 0.255124 4.933333 0.255124 0.005169 0.005169 0.373138 3 C 0.176625 0.255124 5.029548 0.381887 0.381887 -0.063303 4 H -0.024380 0.005169 0.381887 0.558382 -0.030067 0.004267 5 H -0.024380 0.005169 0.381887 -0.030067 0.558382 0.004267 6 O -0.063303 0.373138 -0.063303 0.004267 0.004267 8.112674 7 H 0.381887 0.005169 -0.024380 0.002792 -0.007971 0.004267 8 H 0.381887 0.005169 -0.024380 -0.007971 0.002792 0.004267 7 8 1 C 0.381887 0.381887 2 C 0.005169 0.005169 3 C -0.024380 -0.024380 4 H 0.002792 -0.007971 5 H -0.007971 0.002792 6 O 0.004267 0.004267 7 H 0.558382 -0.030067 8 H -0.030067 0.558382 Mulliken charges: 1 1 C -0.113007 2 C 0.162606 3 C -0.113007 4 H 0.109921 5 H 0.109921 6 O -0.376275 7 H 0.109921 8 H 0.109921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106835 2 C 0.162606 3 C 0.106835 6 O -0.376275 APT charges: 1 1 C -0.170761 2 C 0.916617 3 C -0.170761 4 H 0.034689 5 H 0.034689 6 O -0.713854 7 H 0.034689 8 H 0.034689 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101382 2 C 0.916617 3 C -0.101382 6 O -0.713854 Electronic spatial extent (au): = 241.6547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0196 Tot= 3.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6872 YY= -23.2037 ZZ= -28.6504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8266 YY= 1.3101 ZZ= -4.1366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.0782 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2564 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4355 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8894 YYYY= -93.4377 ZZZZ= -201.9757 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2855 XXZZ= -34.0252 YYZZ= -45.1646 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088817853893D+02 E-N=-6.659501087900D+02 KE= 1.911853321728D+02 Exact polarizability: 28.948 -0.000 38.489 -0.000 0.000 44.303 Approx polarizability: 40.943 -0.000 52.596 -0.000 -0.000 66.557 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 0.000516424 0.000870208 2 6 -0.000000000 0.000000000 -0.007465629 3 6 -0.000000000 -0.000516424 0.000870208 4 1 0.000071984 -0.000010299 -0.000028424 5 1 -0.000071984 -0.000010299 -0.000028424 6 8 0.000000000 -0.000000000 0.005838909 7 1 -0.000071984 0.000010299 -0.000028424 8 1 0.000071984 0.000010299 -0.000028424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007465629 RMS 0.001956834 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8285635094 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.43D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000000 -0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944365661 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.55088217D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.78D+01 4.00D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.45D+01 1.05D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.13D-01 1.37D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.90D-03 1.75D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.81D-05 1.04D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.09D-08 5.18D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.12D-11 1.33D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.36D-14 7.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.28 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 -- -19.14070 -10.28193 -10.19966 -10.19948 -1.06635 Alpha occ. eigenvalues -- -0.87831 -0.64171 -0.56313 -0.51268 -0.48133 Alpha occ. eigenvalues -- -0.43157 -0.40369 -0.38543 -0.34072 -0.25168 Alpha virt. eigenvalues -- -0.04862 0.00173 0.01887 0.03796 0.03810 Alpha virt. eigenvalues -- 0.06614 0.06986 0.07320 0.07978 0.08941 Alpha virt. eigenvalues -- 0.11511 0.13559 0.14914 0.16713 0.18389 Alpha virt. eigenvalues -- 0.19254 0.20067 0.22011 0.24760 0.27555 Alpha virt. eigenvalues -- 0.28049 0.28348 0.30017 0.32161 0.37844 Alpha virt. eigenvalues -- 0.41131 0.43675 0.44863 0.46452 0.52498 Alpha virt. eigenvalues -- 0.52900 0.55693 0.57382 0.59007 0.61637 Alpha virt. eigenvalues -- 0.61650 0.64703 0.65469 0.74088 0.75988 Alpha virt. eigenvalues -- 0.76598 0.88897 0.92541 0.93732 0.93936 Alpha virt. eigenvalues -- 0.95640 0.96409 1.09396 1.09430 1.09937 Alpha virt. eigenvalues -- 1.10931 1.16677 1.18040 1.22967 1.23399 Alpha virt. eigenvalues -- 1.27913 1.30820 1.48255 1.51038 1.59889 Alpha virt. eigenvalues -- 1.64977 1.66325 1.75616 1.75900 1.85790 Alpha virt. eigenvalues -- 1.90763 2.03372 2.15018 2.18970 2.19167 Alpha virt. eigenvalues -- 2.28299 2.30803 2.33172 2.35770 2.37618 Alpha virt. eigenvalues -- 2.54434 2.55349 2.57301 2.73998 2.74207 Alpha virt. eigenvalues -- 2.80598 2.84429 2.90354 2.93553 3.04269 Alpha virt. eigenvalues -- 3.08644 3.11316 3.15154 3.15833 3.30881 Alpha virt. eigenvalues -- 3.39084 3.39573 3.42184 3.42756 3.46981 Alpha virt. eigenvalues -- 3.57296 3.60880 3.67612 3.72507 3.88143 Alpha virt. eigenvalues -- 4.00913 4.09479 4.22358 4.39884 4.80731 Alpha virt. eigenvalues -- 5.05384 5.21382 5.95054 6.78172 6.79064 Alpha virt. eigenvalues -- 7.10425 7.20470 7.21239 23.88259 23.97688 Alpha virt. eigenvalues -- 24.16914 49.98831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024426 0.252754 0.182511 -0.025084 -0.025084 -0.063572 2 C 0.252754 4.931667 0.252754 0.005737 0.005737 0.378894 3 C 0.182511 0.252754 5.024426 0.382220 0.382220 -0.063572 4 H -0.025084 0.005737 0.382220 0.558046 -0.030240 0.004106 5 H -0.025084 0.005737 0.382220 -0.030240 0.558046 0.004106 6 O -0.063572 0.378894 -0.063572 0.004106 0.004106 8.113489 7 H 0.382220 0.005737 -0.025084 0.002799 -0.007950 0.004106 8 H 0.382220 0.005737 -0.025084 -0.007950 0.002799 0.004106 7 8 1 C 0.382220 0.382220 2 C 0.005737 0.005737 3 C -0.025084 -0.025084 4 H 0.002799 -0.007950 5 H -0.007950 0.002799 6 O 0.004106 0.004106 7 H 0.558046 -0.030240 8 H -0.030240 0.558046 Mulliken charges: 1 1 C -0.110391 2 C 0.160982 3 C -0.110391 4 H 0.110366 5 H 0.110366 6 O -0.381664 7 H 0.110366 8 H 0.110366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110341 2 C 0.160982 3 C 0.110341 6 O -0.381664 APT charges: 1 1 C -0.170318 2 C 0.906614 3 C -0.170318 4 H 0.035645 5 H 0.035645 6 O -0.708558 7 H 0.035645 8 H 0.035645 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099028 2 C 0.906614 3 C -0.099028 6 O -0.708558 Electronic spatial extent (au): = 241.7617 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.0782 Tot= 3.0782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6923 YY= -23.1751 ZZ= -28.6864 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8257 YY= 1.3428 ZZ= -4.1685 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.2812 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3127 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.5261 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8798 YYYY= -93.2401 ZZZZ= -202.2523 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.2492 XXZZ= -34.0667 YYZZ= -45.1532 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.088285635094D+02 E-N=-6.658356453025D+02 KE= 1.911714790561D+02 Exact polarizability: 28.946 -0.000 38.465 -0.000 0.000 44.417 Approx polarizability: 40.938 0.000 52.584 0.000 0.000 66.898 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 -0.000527648 -0.000881150 2 6 0.000000000 -0.000000000 0.007339649 3 6 0.000000000 0.000527648 -0.000881150 4 1 -0.000072005 0.000010493 0.000027827 5 1 0.000072005 0.000010493 0.000027827 6 8 -0.000000000 0.000000000 -0.005688658 7 1 0.000072005 -0.000010493 0.000027827 8 1 -0.000072005 -0.000010493 0.000027827 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339649 RMS 0.001918824 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8552058499 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000272 -0.000000 Rot= 1.000000 -0.000016 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944324910 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54781405D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.18D-11 1.15D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.46D-14 6.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.20024 -10.19840 -1.06863 Alpha occ. eigenvalues -- -0.87724 -0.64128 -0.56262 -0.51238 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38675 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00180 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13562 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19260 0.20027 0.22037 0.24758 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57391 0.59021 0.61643 Alpha virt. eigenvalues -- 0.61697 0.64647 0.65568 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93738 0.93869 Alpha virt. eigenvalues -- 0.95649 0.96367 1.09354 1.09430 1.09965 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59923 Alpha virt. eigenvalues -- 1.65020 1.66360 1.75496 1.76056 1.85868 Alpha virt. eigenvalues -- 1.90829 2.03568 2.15102 2.18490 2.19623 Alpha virt. eigenvalues -- 2.28299 2.30798 2.33208 2.35822 2.37732 Alpha virt. eigenvalues -- 2.54507 2.55474 2.57441 2.74051 2.74192 Alpha virt. eigenvalues -- 2.80594 2.84471 2.90213 2.93469 3.04236 Alpha virt. eigenvalues -- 3.08722 3.11522 3.15242 3.15921 3.30922 Alpha virt. eigenvalues -- 3.39093 3.39601 3.42094 3.42702 3.46932 Alpha virt. eigenvalues -- 3.57289 3.60960 3.67555 3.72323 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09428 4.22464 4.39633 4.80377 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88118 23.97745 Alpha virt. eigenvalues -- 24.17260 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022886 0.253660 0.179646 -0.024798 -0.024798 -0.063497 2 C 0.253660 4.932389 0.254277 0.005738 0.005738 0.376049 3 C 0.179646 0.254277 5.030835 0.380830 0.380830 -0.063379 4 H -0.024798 0.005738 0.380830 0.557978 -0.029737 0.004185 5 H -0.024798 0.005738 0.380830 -0.029737 0.557978 0.004185 6 O -0.063497 0.376049 -0.063379 0.004185 0.004185 8.113066 7 H 0.383273 0.005171 -0.024661 0.002795 -0.007960 0.004188 8 H 0.383273 0.005171 -0.024661 -0.007960 0.002795 0.004188 7 8 1 C 0.383273 0.383273 2 C 0.005171 0.005171 3 C -0.024661 -0.024661 4 H 0.002795 -0.007960 5 H -0.007960 0.002795 6 O 0.004188 0.004188 7 H 0.558465 -0.030573 8 H -0.030573 0.558465 Mulliken charges: 1 1 C -0.109645 2 C 0.161805 3 C -0.113716 4 H 0.110969 5 H 0.110969 6 O -0.378986 7 H 0.109302 8 H 0.109302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108960 2 C 0.161805 3 C 0.108221 6 O -0.378986 APT charges: 1 1 C -0.173116 2 C 0.911577 3 C -0.167927 4 H 0.034293 5 H 0.034293 6 O -0.711194 7 H 0.036037 8 H 0.036037 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101042 2 C 0.911577 3 C -0.099342 6 O -0.711194 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0024 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1893 ZZ= -28.6684 XY= -0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0000 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0786 ZZZ= -1.1801 XYY= -0.0000 XXY= 0.0054 XXZ= -0.2847 XZZ= -0.0000 YZZ= -0.0249 YYZ= -1.4810 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8851 YYYY= -93.3388 ZZZZ= -202.1137 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0897 ZZZX= -0.0000 ZZZY= 0.1100 XXYY= -18.2672 XXZZ= -34.0460 YYZZ= -45.1587 XXYZ= -0.0148 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.088552058499D+02 E-N=-6.658928916967D+02 KE= 1.911784663719D+02 Exact polarizability: 28.948 -0.000 38.477 -0.000 -0.091 44.359 Approx polarizability: 40.942 -0.000 52.590 0.000 -0.117 66.726 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 0.003059850 0.001882253 2 6 -0.000000000 0.000055269 0.000000413 3 6 -0.000000000 0.002970342 -0.001829431 4 1 0.002846617 -0.001496249 0.000914275 5 1 -0.002846617 -0.001496249 0.000914275 6 8 0.000000000 -0.000013535 -0.000000575 7 1 0.002931482 -0.001539715 -0.000940605 8 1 -0.002931482 -0.001539715 -0.000940605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059850 RMS 0.001721584 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8552058774 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000272 0.000000 Rot= 1.000000 0.000016 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944324910 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54781405D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.13D-11 1.14D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.28D-14 6.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.20024 -10.19840 -1.06863 Alpha occ. eigenvalues -- -0.87724 -0.64128 -0.56262 -0.51238 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38675 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00180 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13562 0.14912 0.16724 0.18397 Alpha virt. eigenvalues -- 0.19260 0.20027 0.22037 0.24758 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57391 0.59021 0.61643 Alpha virt. eigenvalues -- 0.61697 0.64647 0.65568 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93738 0.93869 Alpha virt. eigenvalues -- 0.95649 0.96367 1.09354 1.09430 1.09965 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23357 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59923 Alpha virt. eigenvalues -- 1.65020 1.66360 1.75496 1.76056 1.85868 Alpha virt. eigenvalues -- 1.90829 2.03568 2.15102 2.18490 2.19623 Alpha virt. eigenvalues -- 2.28299 2.30798 2.33208 2.35822 2.37732 Alpha virt. eigenvalues -- 2.54507 2.55474 2.57441 2.74051 2.74192 Alpha virt. eigenvalues -- 2.80594 2.84471 2.90213 2.93469 3.04236 Alpha virt. eigenvalues -- 3.08722 3.11522 3.15242 3.15921 3.30922 Alpha virt. eigenvalues -- 3.39093 3.39601 3.42094 3.42702 3.46932 Alpha virt. eigenvalues -- 3.57289 3.60960 3.67555 3.72323 3.88520 Alpha virt. eigenvalues -- 4.00585 4.09428 4.22464 4.39633 4.80377 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88118 23.97745 Alpha virt. eigenvalues -- 24.17260 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030835 0.254277 0.179646 -0.024661 -0.024661 -0.063379 2 C 0.254277 4.932389 0.253660 0.005171 0.005171 0.376049 3 C 0.179646 0.253660 5.022886 0.383273 0.383273 -0.063497 4 H -0.024661 0.005171 0.383273 0.558465 -0.030573 0.004188 5 H -0.024661 0.005171 0.383273 -0.030573 0.558465 0.004188 6 O -0.063379 0.376049 -0.063497 0.004188 0.004188 8.113066 7 H 0.380830 0.005738 -0.024798 0.002795 -0.007960 0.004185 8 H 0.380830 0.005738 -0.024798 -0.007960 0.002795 0.004185 7 8 1 C 0.380830 0.380830 2 C 0.005738 0.005738 3 C -0.024798 -0.024798 4 H 0.002795 -0.007960 5 H -0.007960 0.002795 6 O 0.004185 0.004185 7 H 0.557978 -0.029737 8 H -0.029737 0.557978 Mulliken charges: 1 1 C -0.113716 2 C 0.161805 3 C -0.109645 4 H 0.109302 5 H 0.109302 6 O -0.378986 7 H 0.110969 8 H 0.110969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108221 2 C 0.161805 3 C 0.108960 6 O -0.378986 APT charges: 1 1 C -0.167927 2 C 0.911577 3 C -0.173116 4 H 0.036037 5 H 0.036037 6 O -0.711194 7 H 0.034293 8 H 0.034293 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099342 2 C 0.911577 3 C -0.101042 6 O -0.711194 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0024 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1893 ZZ= -28.6684 XY= 0.0000 XZ= -0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0000 XZ= -0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0786 ZZZ= -1.1801 XYY= 0.0000 XXY= -0.0054 XXZ= -0.2847 XZZ= 0.0000 YZZ= 0.0249 YYZ= -1.4810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8851 YYYY= -93.3388 ZZZZ= -202.1137 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0897 ZZZX= 0.0000 ZZZY= -0.1100 XXYY= -18.2672 XXZZ= -34.0460 YYZZ= -45.1587 XXYZ= 0.0148 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.088552058774D+02 E-N=-6.658928917583D+02 KE= 1.911784663822D+02 Exact polarizability: 28.948 -0.000 38.477 -0.000 0.091 44.359 Approx polarizability: 40.942 -0.000 52.590 -0.000 0.117 66.726 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 -0.002970341 -0.001829430 2 6 0.000000000 -0.000055269 0.000000413 3 6 0.000000000 -0.003059852 0.001882254 4 1 -0.002931484 0.001539715 -0.000940606 5 1 0.002931484 0.001539715 -0.000940606 6 8 -0.000000000 0.000013535 -0.000000575 7 1 -0.002846616 0.001496248 0.000914274 8 1 0.002846616 0.001496248 0.000914274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059852 RMS 0.001721584 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.7878026950 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.44D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000000 -0.000165 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944325541 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54564801D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.78D+01 3.98D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.43D+01 1.05D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.11D-01 1.37D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.79D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.02D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.04D-08 5.23D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.30D-11 1.38D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.68D-14 7.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.42 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 -- -19.14088 -10.28176 -10.20038 -10.20019 -1.06860 Alpha occ. eigenvalues -- -0.87731 -0.63999 -0.56181 -0.51156 -0.48169 Alpha occ. eigenvalues -- -0.43207 -0.40224 -0.38656 -0.34078 -0.25121 Alpha virt. eigenvalues -- -0.04818 0.00166 0.01883 0.03803 0.03803 Alpha virt. eigenvalues -- 0.06598 0.06993 0.07311 0.07956 0.08927 Alpha virt. eigenvalues -- 0.11507 0.13513 0.14892 0.16735 0.18319 Alpha virt. eigenvalues -- 0.19150 0.20038 0.21920 0.24659 0.27541 Alpha virt. eigenvalues -- 0.28062 0.28341 0.29982 0.32132 0.37899 Alpha virt. eigenvalues -- 0.41187 0.43780 0.44864 0.46509 0.52491 Alpha virt. eigenvalues -- 0.52893 0.55686 0.57257 0.58955 0.61449 Alpha virt. eigenvalues -- 0.61548 0.64445 0.65322 0.74110 0.76255 Alpha virt. eigenvalues -- 0.76544 0.88878 0.92566 0.93767 0.93839 Alpha virt. eigenvalues -- 0.95544 0.96312 1.09347 1.09360 1.09920 Alpha virt. eigenvalues -- 1.10854 1.16615 1.18078 1.22987 1.23376 Alpha virt. eigenvalues -- 1.27940 1.30847 1.48366 1.51137 1.59854 Alpha virt. eigenvalues -- 1.64923 1.66087 1.75264 1.75773 1.85493 Alpha virt. eigenvalues -- 1.90484 2.03401 2.14632 2.18285 2.18511 Alpha virt. eigenvalues -- 2.27654 2.30114 2.32801 2.35747 2.37079 Alpha virt. eigenvalues -- 2.54639 2.55044 2.57434 2.74016 2.74146 Alpha virt. eigenvalues -- 2.80622 2.84296 2.90161 2.93586 3.04273 Alpha virt. eigenvalues -- 3.08753 3.11608 3.15436 3.15898 3.30919 Alpha virt. eigenvalues -- 3.39065 3.39694 3.42392 3.42691 3.47000 Alpha virt. eigenvalues -- 3.57251 3.60732 3.67259 3.72227 3.88473 Alpha virt. eigenvalues -- 4.00734 4.08306 4.21192 4.39548 4.79979 Alpha virt. eigenvalues -- 5.05465 5.21544 5.95711 6.78173 6.79064 Alpha virt. eigenvalues -- 7.10527 7.20616 7.21239 23.87429 23.97537 Alpha virt. eigenvalues -- 24.16377 49.99055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031855 0.253729 0.178519 -0.024854 -0.024854 -0.063513 2 C 0.253729 4.933517 0.253729 0.005696 0.005696 0.376098 3 C 0.178519 0.253729 5.031855 0.380865 0.380865 -0.063513 4 H -0.024854 0.005696 0.380865 0.558056 -0.029788 0.004201 5 H -0.024854 0.005696 0.380865 -0.029788 0.558056 0.004201 6 O -0.063513 0.376098 -0.063513 0.004201 0.004201 8.113178 7 H 0.380865 0.005696 -0.024854 0.002782 -0.007990 0.004201 8 H 0.380865 0.005696 -0.024854 -0.007990 0.002782 0.004201 7 8 1 C 0.380865 0.380865 2 C 0.005696 0.005696 3 C -0.024854 -0.024854 4 H 0.002782 -0.007990 5 H -0.007990 0.002782 6 O 0.004201 0.004201 7 H 0.558056 -0.029788 8 H -0.029788 0.558056 Mulliken charges: 1 1 C -0.112611 2 C 0.160145 3 C -0.112611 4 H 0.111033 5 H 0.111033 6 O -0.379053 7 H 0.111033 8 H 0.111033 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109454 2 C 0.160145 3 C 0.109454 6 O -0.379053 APT charges: 1 1 C -0.168736 2 C 0.911156 3 C -0.168736 4 H 0.034377 5 H 0.034377 6 O -0.711193 7 H 0.034377 8 H 0.034377 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099981 2 C 0.911156 3 C -0.099981 6 O -0.711193 Electronic spatial extent (au): = 241.9189 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0504 Tot= 3.0504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6902 YY= -23.2053 ZZ= -28.6845 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8365 YY= 1.3214 ZZ= -4.1578 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1171 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2923 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4662 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.0712 YYYY= -93.6050 ZZZZ= -202.3158 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2920 XXZZ= -34.0763 YYZZ= -45.2260 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.087878026950D+02 E-N=-6.657416025229D+02 KE= 1.911532206718D+02 Exact polarizability: 29.149 -0.000 38.654 -0.000 0.000 44.451 Approx polarizability: 41.248 0.000 52.812 -0.000 0.000 66.872 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 -0.003137350 -0.001982632 2 6 -0.000000000 -0.000000000 0.000348626 3 6 0.000000000 0.003137349 -0.001982631 4 1 0.002854325 -0.001463643 0.000905399 5 1 -0.002854325 -0.001463643 0.000905399 6 8 0.000000000 0.000000000 -0.000004958 7 1 -0.002854327 0.001463644 0.000905399 8 1 0.002854327 0.001463644 0.000905399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003137350 RMS 0.001733323 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.9226130566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.50D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000000 0.000165 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944324268 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54994188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.75D+01 3.95D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.07D-01 1.35D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.77D-05 1.05D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.00D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.03D-11 1.30D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.12D-14 7.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.10 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 -- -19.14093 -10.28179 -10.19845 -10.19826 -1.06866 Alpha occ. eigenvalues -- -0.87716 -0.64255 -0.56347 -0.51317 -0.48184 Alpha occ. eigenvalues -- -0.43239 -0.40462 -0.38698 -0.34052 -0.25113 Alpha virt. eigenvalues -- -0.04729 0.00194 0.01906 0.03805 0.03814 Alpha virt. eigenvalues -- 0.06643 0.06999 0.07337 0.07996 0.08939 Alpha virt. eigenvalues -- 0.11515 0.13612 0.14930 0.16712 0.18476 Alpha virt. eigenvalues -- 0.19379 0.20017 0.22145 0.24854 0.27543 Alpha virt. eigenvalues -- 0.28068 0.28327 0.29966 0.32131 0.37886 Alpha virt. eigenvalues -- 0.41118 0.43758 0.44853 0.46416 0.52529 Alpha virt. eigenvalues -- 0.52915 0.55738 0.57541 0.59088 0.61739 Alpha virt. eigenvalues -- 0.61930 0.64999 0.65664 0.74099 0.76193 Alpha virt. eigenvalues -- 0.76520 0.88924 0.92532 0.93710 0.93903 Alpha virt. eigenvalues -- 0.95748 0.96423 1.09349 1.09513 1.10009 Alpha virt. eigenvalues -- 1.10855 1.16592 1.18024 1.23086 1.23339 Alpha virt. eigenvalues -- 1.27879 1.30794 1.48375 1.51099 1.59993 Alpha virt. eigenvalues -- 1.65119 1.66637 1.75954 1.76115 1.86254 Alpha virt. eigenvalues -- 1.91171 2.03737 2.15583 2.19639 2.19822 Alpha virt. eigenvalues -- 2.28936 2.31549 2.33524 2.36020 2.38248 Alpha virt. eigenvalues -- 2.54377 2.55895 2.57447 2.74091 2.74232 Alpha virt. eigenvalues -- 2.80566 2.84646 2.90264 2.93353 3.04199 Alpha virt. eigenvalues -- 3.08701 3.11437 3.15042 3.15944 3.30928 Alpha virt. eigenvalues -- 3.39127 3.39499 3.41810 3.42712 3.46855 Alpha virt. eigenvalues -- 3.57331 3.61186 3.67865 3.72402 3.88567 Alpha virt. eigenvalues -- 4.00436 4.10756 4.23531 4.39720 4.80770 Alpha virt. eigenvalues -- 5.05465 5.21596 5.95706 6.78174 6.79073 Alpha virt. eigenvalues -- 7.10539 7.20607 7.21232 23.88891 23.97898 Alpha virt. eigenvalues -- 24.18113 49.99045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021876 0.254212 0.180755 -0.024606 -0.024606 -0.063363 2 C 0.254212 4.931259 0.254212 0.005214 0.005214 0.376001 3 C 0.180755 0.254212 5.021876 0.383239 0.383239 -0.063363 4 H -0.024606 0.005214 0.383239 0.558388 -0.030523 0.004172 5 H -0.024606 0.005214 0.383239 -0.030523 0.558388 0.004172 6 O -0.063363 0.376001 -0.063363 0.004172 0.004172 8.112954 7 H 0.383239 0.005214 -0.024606 0.002809 -0.007932 0.004172 8 H 0.383239 0.005214 -0.024606 -0.007932 0.002809 0.004172 7 8 1 C 0.383239 0.383239 2 C 0.005214 0.005214 3 C -0.024606 -0.024606 4 H 0.002809 -0.007932 5 H -0.007932 0.002809 6 O 0.004172 0.004172 7 H 0.558388 -0.030523 8 H -0.030523 0.558388 Mulliken charges: 1 1 C -0.110746 2 C 0.163458 3 C -0.110746 4 H 0.109238 5 H 0.109238 6 O -0.378919 7 H 0.109238 8 H 0.109238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107730 2 C 0.163458 3 C 0.107730 6 O -0.378919 APT charges: 1 1 C -0.172309 2 C 0.911998 3 C -0.172309 4 H 0.035953 5 H 0.035953 6 O -0.711192 7 H 0.035953 8 H 0.035953 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100403 2 C 0.911998 3 C -0.100403 6 O -0.711192 Electronic spatial extent (au): = 241.4978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0474 Tot= 3.0474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6892 YY= -23.1734 ZZ= -28.6523 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8158 YY= 1.3316 ZZ= -4.1474 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.2430 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2771 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4956 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6987 YYYY= -93.0728 ZZZZ= -201.9117 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.2425 XXZZ= -34.0155 YYZZ= -45.0915 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.089226130566D+02 E-N=-6.660441982505D+02 KE= 1.912037151305D+02 Exact polarizability: 28.746 -0.000 38.301 -0.000 0.000 44.267 Approx polarizability: 40.637 -0.000 52.370 0.000 -0.000 66.580 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 0.003227362 0.002035459 2 6 0.000000000 0.000000000 -0.000347971 3 6 -0.000000000 -0.003227361 0.002035458 4 1 -0.002939302 0.001507419 -0.000931704 5 1 0.002939302 0.001507419 -0.000931704 6 8 -0.000000000 -0.000000000 0.000003871 7 1 0.002939303 -0.001507420 -0.000931704 8 1 -0.002939303 -0.001507420 -0.000931704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227362 RMS 0.001783706 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8551984441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944321620 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54782235D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.79D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.17D-11 1.34D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.42D-14 7.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87724 -0.64128 -0.56265 -0.51235 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13562 0.14911 0.16723 0.18394 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22036 0.24758 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55711 0.57393 0.59020 0.61653 Alpha virt. eigenvalues -- 0.61669 0.64744 0.65489 0.74105 0.76225 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93736 0.93871 Alpha virt. eigenvalues -- 0.95649 0.96367 1.09351 1.09435 1.09964 Alpha virt. eigenvalues -- 1.10856 1.16604 1.18051 1.23037 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59922 Alpha virt. eigenvalues -- 1.65023 1.66355 1.75602 1.75941 1.85883 Alpha virt. eigenvalues -- 1.90820 2.03569 2.15062 2.18951 2.19208 Alpha virt. eigenvalues -- 2.28263 2.30835 2.33165 2.35891 2.37711 Alpha virt. eigenvalues -- 2.54496 2.55477 2.57440 2.74052 2.74189 Alpha virt. eigenvalues -- 2.80584 2.84484 2.90213 2.93472 3.04234 Alpha virt. eigenvalues -- 3.08725 3.11523 3.15229 3.15932 3.30923 Alpha virt. eigenvalues -- 3.39095 3.39601 3.42094 3.42703 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60959 3.67553 3.72306 3.88519 Alpha virt. eigenvalues -- 4.00584 4.09531 4.22355 4.39647 4.80385 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88159 23.97730 Alpha virt. eigenvalues -- 24.17240 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026898 0.253968 0.179611 -0.025243 -0.024220 -0.063438 2 C 0.253968 4.932387 0.253968 0.005972 0.004934 0.376049 3 C 0.179611 0.253968 5.026898 0.381405 0.382705 -0.063438 4 H -0.025243 0.005972 0.381405 0.558309 -0.030153 0.004177 5 H -0.024220 0.004934 0.382705 -0.030153 0.558127 0.004197 6 O -0.063438 0.376049 -0.063438 0.004177 0.004197 8.113065 7 H 0.381405 0.005972 -0.025243 0.002794 -0.007960 0.004177 8 H 0.382705 0.004934 -0.024220 -0.007960 0.002797 0.004197 7 8 1 C 0.381405 0.382705 2 C 0.005972 0.004934 3 C -0.025243 -0.024220 4 H 0.002794 -0.007960 5 H -0.007960 0.002797 6 O 0.004177 0.004197 7 H 0.558309 -0.030153 8 H -0.030153 0.558127 Mulliken charges: 1 1 C -0.111687 2 C 0.161815 3 C -0.111687 4 H 0.110700 5 H 0.109573 6 O -0.378985 7 H 0.110700 8 H 0.109573 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108585 2 C 0.161815 3 C 0.108585 6 O -0.378985 APT charges: 1 1 C -0.170519 2 C 0.911584 3 C -0.170519 4 H 0.034271 5 H 0.036053 6 O -0.711194 7 H 0.034271 8 H 0.036053 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100195 2 C 0.911584 3 C -0.100195 6 O -0.711194 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= -0.0013 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= -0.0013 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1799 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4808 XYZ= 0.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8851 YYYY= -93.3394 ZZZZ= -202.1141 XXXY= 0.0664 XXXZ= 0.0000 YYYX= 0.0918 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2674 XXZZ= -34.0460 YYZZ= -45.1589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0189 N-N= 1.088551984441D+02 E-N=-6.658928571828D+02 KE= 1.911784762105D+02 Exact polarizability: 28.948 -0.150 38.477 -0.000 0.000 44.360 Approx polarizability: 40.943 -0.188 52.590 0.000 -0.000 66.726 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 0.005809745 0.000054761 0.000032182 2 6 -0.000000000 0.000000000 -0.000001185 3 6 -0.005809745 -0.000054761 0.000032182 4 1 0.002849347 -0.001552662 0.000985282 5 1 0.002936988 0.001604232 -0.001016666 6 8 0.000000000 -0.000000000 -0.000000411 7 1 -0.002849347 0.001552662 0.000985282 8 1 -0.002936988 -0.001604232 -0.001016666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809745 RMS 0.002188808 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8551984442 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944321620 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54782234D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.79D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 5.02D-08 5.21D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.16D-11 1.34D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.39D-14 7.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87724 -0.64128 -0.56265 -0.51235 -0.48177 Alpha occ. eigenvalues -- -0.43223 -0.40342 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06620 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13562 0.14911 0.16723 0.18394 Alpha virt. eigenvalues -- 0.19264 0.20027 0.22036 0.24758 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44859 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55711 0.57393 0.59020 0.61653 Alpha virt. eigenvalues -- 0.61669 0.64744 0.65489 0.74105 0.76225 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93736 0.93871 Alpha virt. eigenvalues -- 0.95649 0.96367 1.09351 1.09435 1.09964 Alpha virt. eigenvalues -- 1.10856 1.16604 1.18051 1.23037 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59922 Alpha virt. eigenvalues -- 1.65023 1.66355 1.75602 1.75941 1.85883 Alpha virt. eigenvalues -- 1.90820 2.03569 2.15062 2.18951 2.19208 Alpha virt. eigenvalues -- 2.28263 2.30835 2.33165 2.35891 2.37711 Alpha virt. eigenvalues -- 2.54496 2.55477 2.57440 2.74052 2.74189 Alpha virt. eigenvalues -- 2.80584 2.84484 2.90213 2.93472 3.04234 Alpha virt. eigenvalues -- 3.08725 3.11523 3.15229 3.15932 3.30923 Alpha virt. eigenvalues -- 3.39095 3.39601 3.42094 3.42703 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60959 3.67553 3.72306 3.88519 Alpha virt. eigenvalues -- 4.00584 4.09531 4.22355 4.39647 4.80385 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88159 23.97730 Alpha virt. eigenvalues -- 24.17240 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026898 0.253968 0.179611 -0.024220 -0.025243 -0.063438 2 C 0.253968 4.932387 0.253968 0.004934 0.005972 0.376049 3 C 0.179611 0.253968 5.026898 0.382705 0.381405 -0.063438 4 H -0.024220 0.004934 0.382705 0.558127 -0.030153 0.004197 5 H -0.025243 0.005972 0.381405 -0.030153 0.558309 0.004177 6 O -0.063438 0.376049 -0.063438 0.004197 0.004177 8.113065 7 H 0.382705 0.004934 -0.024220 0.002797 -0.007960 0.004197 8 H 0.381405 0.005972 -0.025243 -0.007960 0.002794 0.004177 7 8 1 C 0.382705 0.381405 2 C 0.004934 0.005972 3 C -0.024220 -0.025243 4 H 0.002797 -0.007960 5 H -0.007960 0.002794 6 O 0.004197 0.004177 7 H 0.558127 -0.030153 8 H -0.030153 0.558309 Mulliken charges: 1 1 C -0.111687 2 C 0.161815 3 C -0.111687 4 H 0.109573 5 H 0.110700 6 O -0.378985 7 H 0.109573 8 H 0.110700 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108585 2 C 0.161815 3 C 0.108585 6 O -0.378985 APT charges: 1 1 C -0.170519 2 C 0.911584 3 C -0.170519 4 H 0.036053 5 H 0.034271 6 O -0.711194 7 H 0.036053 8 H 0.034271 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100195 2 C 0.911584 3 C -0.100195 6 O -0.711194 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= 0.0013 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3265 ZZ= -4.1526 XY= 0.0013 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1799 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2846 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4808 XYZ= -0.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8851 YYYY= -93.3394 ZZZZ= -202.1141 XXXY= -0.0664 XXXZ= -0.0000 YYYX= -0.0918 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.2674 XXZZ= -34.0460 YYZZ= -45.1589 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0189 N-N= 1.088551984442D+02 E-N=-6.658928571830D+02 KE= 1.911784762106D+02 Exact polarizability: 28.948 0.150 38.477 -0.000 0.000 44.360 Approx polarizability: 40.943 0.188 52.590 -0.000 0.000 66.726 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 -0.005809745 0.000054761 0.000032182 2 6 0.000000000 -0.000000000 -0.000001185 3 6 0.005809745 -0.000054761 0.000032182 4 1 -0.002936988 0.001604232 -0.001016666 5 1 -0.002849347 -0.001552662 0.000985282 6 8 -0.000000000 0.000000000 -0.000000411 7 1 0.002936988 -0.001604232 -0.001016666 8 1 0.002849347 0.001552662 0.000985282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809745 RMS 0.002188808 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8552052323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= -0.000494 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944321056 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54780064D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.98D-08 5.18D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.09D-11 1.30D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.14D-14 7.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87724 -0.64128 -0.56266 -0.51235 -0.48177 Alpha occ. eigenvalues -- -0.43224 -0.40341 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03803 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18386 Alpha virt. eigenvalues -- 0.19276 0.20028 0.22028 0.24761 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44858 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55711 0.57390 0.59026 0.61501 Alpha virt. eigenvalues -- 0.61826 0.64725 0.65500 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93735 0.93874 Alpha virt. eigenvalues -- 0.95634 0.96380 1.09355 1.09422 1.09973 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59923 Alpha virt. eigenvalues -- 1.65019 1.66358 1.75604 1.75935 1.85882 Alpha virt. eigenvalues -- 1.90824 2.03569 2.15089 2.18966 2.19141 Alpha virt. eigenvalues -- 2.28304 2.30828 2.33167 2.35906 2.37682 Alpha virt. eigenvalues -- 2.54506 2.55470 2.57440 2.74046 2.74188 Alpha virt. eigenvalues -- 2.80593 2.84477 2.90215 2.93472 3.04231 Alpha virt. eigenvalues -- 3.08733 3.11513 3.15246 3.15921 3.30923 Alpha virt. eigenvalues -- 3.39083 3.39615 3.42097 3.42701 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60957 3.67555 3.72303 3.88519 Alpha virt. eigenvalues -- 4.00584 4.09536 4.22355 4.39641 4.80387 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88161 23.97729 Alpha virt. eigenvalues -- 24.17238 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026894 0.253971 0.179619 -0.025195 -0.024269 -0.063438 2 C 0.253971 4.932380 0.253971 0.005611 0.005295 0.376049 3 C 0.179619 0.253971 5.026894 0.381807 0.382302 -0.063438 4 H -0.025195 0.005611 0.381807 0.558157 -0.030153 0.004179 5 H -0.024269 0.005295 0.382302 -0.030153 0.558281 0.004194 6 O -0.063438 0.376049 -0.063438 0.004179 0.004194 8.113066 7 H 0.382302 0.005295 -0.024269 0.002796 -0.007954 0.004194 8 H 0.381807 0.005611 -0.025195 -0.007968 0.002796 0.004179 7 8 1 C 0.382302 0.381807 2 C 0.005295 0.005611 3 C -0.024269 -0.025195 4 H 0.002796 -0.007968 5 H -0.007954 0.002796 6 O 0.004194 0.004179 7 H 0.558281 -0.030153 8 H -0.030153 0.558157 Mulliken charges: 1 1 C -0.111691 2 C 0.161818 3 C -0.111691 4 H 0.110766 5 H 0.109508 6 O -0.378986 7 H 0.109508 8 H 0.110766 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108584 2 C 0.161818 3 C 0.108584 6 O -0.378986 APT charges: 1 1 C -0.170520 2 C 0.911583 3 C -0.170520 4 H 0.034737 5 H 0.035588 6 O -0.711193 7 H 0.035588 8 H 0.034737 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100195 2 C 0.911583 3 C -0.100195 6 O -0.711193 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= 0.0000 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= -0.0000 XZ= 0.0024 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8262 YY= 1.3264 ZZ= -4.1526 XY= -0.0000 XZ= 0.0024 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0355 YYY= 0.0000 ZZZ= -1.1800 XYY= 0.0064 XXY= -0.0000 XXZ= -0.2847 XZZ= 0.0149 YZZ= 0.0000 YYZ= -1.4808 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3393 ZZZZ= -202.1140 XXXY= -0.0000 XXXZ= -0.0467 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0834 ZZZY= 0.0000 XXYY= -18.2673 XXZZ= -34.0460 YYZZ= -45.1589 XXYZ= 0.0000 YYXZ= 0.0012 ZZXY= -0.0000 N-N= 1.088552052323D+02 E-N=-6.658928789807D+02 KE= 1.911784770569D+02 Exact polarizability: 28.947 -0.000 38.477 0.088 0.000 44.359 Approx polarizability: 40.942 0.000 52.590 0.124 0.000 66.726 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 -0.005791126 0.000053793 0.000032357 2 6 -0.000051047 0.000000000 -0.000001711 3 6 -0.005791126 -0.000053794 0.000032357 4 1 0.002870761 -0.001591113 0.000976023 5 1 0.002958051 0.001642908 -0.001007368 6 8 -0.000024325 -0.000000000 -0.000000313 7 1 0.002958051 -0.001642908 -0.001007368 8 1 0.002870761 0.001591113 0.000976023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005791126 RMS 0.002193403 NDeriv= 18 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) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8552052323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 8.47D-05 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-77271/386/Gau-93334.chk" B after Tr= 0.000494 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000087 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=39933228. 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) = -191.944321056 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54780064D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=39938131. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.50D-15 3.70D-09 XBig12= 3.76D+01 3.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.50D-15 3.70D-09 XBig12= 1.42D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 6.50D-15 3.70D-09 XBig12= 3.09D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 6.50D-15 3.70D-09 XBig12= 4.78D-03 1.72D-02. 24 vectors produced by pass 4 Test12= 6.50D-15 3.70D-09 XBig12= 1.76D-05 1.03D-03. 16 vectors produced by pass 5 Test12= 6.50D-15 3.70D-09 XBig12= 4.98D-08 5.18D-05. 6 vectors produced by pass 6 Test12= 6.50D-15 3.70D-09 XBig12= 5.11D-11 1.31D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.70D-09 XBig12= 7.25D-14 7.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 37.26 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 -- -19.14091 -10.28177 -10.19941 -10.19923 -1.06863 Alpha occ. eigenvalues -- -0.87724 -0.64128 -0.56266 -0.51235 -0.48177 Alpha occ. eigenvalues -- -0.43224 -0.40341 -0.38677 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04774 0.00181 0.01895 0.03803 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14911 0.16724 0.18386 Alpha virt. eigenvalues -- 0.19276 0.20028 0.22028 0.24761 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41152 0.43769 0.44858 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52904 0.55711 0.57390 0.59026 0.61501 Alpha virt. eigenvalues -- 0.61826 0.64725 0.65500 0.74104 0.76226 Alpha virt. eigenvalues -- 0.76531 0.88901 0.92549 0.93735 0.93874 Alpha virt. eigenvalues -- 0.95634 0.96380 1.09355 1.09422 1.09973 Alpha virt. eigenvalues -- 1.10855 1.16604 1.18051 1.23036 1.23358 Alpha virt. eigenvalues -- 1.27909 1.30821 1.48371 1.51118 1.59923 Alpha virt. eigenvalues -- 1.65019 1.66358 1.75604 1.75935 1.85882 Alpha virt. eigenvalues -- 1.90824 2.03569 2.15089 2.18966 2.19141 Alpha virt. eigenvalues -- 2.28304 2.30828 2.33167 2.35906 2.37682 Alpha virt. eigenvalues -- 2.54506 2.55470 2.57440 2.74046 2.74188 Alpha virt. eigenvalues -- 2.80593 2.84477 2.90215 2.93472 3.04231 Alpha virt. eigenvalues -- 3.08733 3.11513 3.15246 3.15921 3.30923 Alpha virt. eigenvalues -- 3.39083 3.39615 3.42097 3.42701 3.46927 Alpha virt. eigenvalues -- 3.57289 3.60957 3.67555 3.72303 3.88519 Alpha virt. eigenvalues -- 4.00584 4.09536 4.22355 4.39641 4.80387 Alpha virt. eigenvalues -- 5.05465 5.21570 5.95709 6.78173 6.79068 Alpha virt. eigenvalues -- 7.10533 7.20611 7.21236 23.88161 23.97729 Alpha virt. eigenvalues -- 24.17238 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026894 0.253971 0.179619 -0.024269 -0.025195 -0.063438 2 C 0.253971 4.932380 0.253971 0.005295 0.005611 0.376049 3 C 0.179619 0.253971 5.026894 0.382302 0.381807 -0.063438 4 H -0.024269 0.005295 0.382302 0.558281 -0.030153 0.004194 5 H -0.025195 0.005611 0.381807 -0.030153 0.558157 0.004179 6 O -0.063438 0.376049 -0.063438 0.004194 0.004179 8.113066 7 H 0.381807 0.005611 -0.025195 0.002796 -0.007968 0.004179 8 H 0.382302 0.005295 -0.024269 -0.007954 0.002796 0.004194 7 8 1 C 0.381807 0.382302 2 C 0.005611 0.005295 3 C -0.025195 -0.024269 4 H 0.002796 -0.007954 5 H -0.007968 0.002796 6 O 0.004179 0.004194 7 H 0.558157 -0.030153 8 H -0.030153 0.558281 Mulliken charges: 1 1 C -0.111691 2 C 0.161818 3 C -0.111691 4 H 0.109508 5 H 0.110766 6 O -0.378986 7 H 0.110766 8 H 0.109508 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108584 2 C 0.161818 3 C 0.108584 6 O -0.378986 APT charges: 1 1 C -0.170520 2 C 0.911583 3 C -0.170520 4 H 0.035588 5 H 0.034737 6 O -0.711193 7 H 0.034737 8 H 0.035588 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100195 2 C 0.911583 3 C -0.100195 6 O -0.711193 Electronic spatial extent (au): = 241.7084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.0000 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1894 ZZ= -28.6685 XY= 0.0000 XZ= -0.0024 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8262 YY= 1.3264 ZZ= -4.1526 XY= 0.0000 XZ= -0.0024 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0355 YYY= -0.0000 ZZZ= -1.1800 XYY= -0.0064 XXY= 0.0000 XXZ= -0.2847 XZZ= -0.0149 YZZ= -0.0000 YYZ= -1.4808 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8849 YYYY= -93.3393 ZZZZ= -202.1140 XXXY= 0.0000 XXXZ= 0.0467 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0834 ZZZY= -0.0000 XXYY= -18.2673 XXZZ= -34.0460 YYZZ= -45.1589 XXYZ= -0.0000 YYXZ= -0.0012 ZZXY= 0.0000 N-N= 1.088552052323D+02 E-N=-6.658928789808D+02 KE= 1.911784770569D+02 Exact polarizability: 28.947 -0.000 38.477 -0.088 0.000 44.359 Approx polarizability: 40.942 -0.000 52.590 -0.124 -0.000 66.726 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 0.005791126 0.000053794 0.000032357 2 6 0.000051047 -0.000000000 -0.000001711 3 6 0.005791126 -0.000053793 0.000032357 4 1 -0.002958051 0.001642908 -0.001007368 5 1 -0.002870761 -0.001591113 0.000976023 6 8 0.000024325 0.000000000 -0.000000313 7 1 -0.002870761 0.001591113 0.000976023 8 1 -0.002958051 -0.001642908 -0.001007368 ------------------------------------------------------------------- Cartesian Forces: Max 0.005791126 RMS 0.002193403 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 3 ID= 13 Difference= 3.5668374871D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 4 Difference= 7.0677938504D-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 B1 B2 A2 Frequencies -- 306.4136 503.4466 645.9610 Red. masses -- 2.3154 3.8383 1.1220 Frc consts -- 0.1281 0.5732 0.2758 IR Inten -- 4.6128 1.2046 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 -0.07 -0.24 -0.07 -0.00 0.00 2 6 0.29 -0.00 0.00 -0.00 -0.22 -0.00 0.00 0.00 -0.00 3 6 -0.03 -0.00 0.00 0.00 -0.07 0.24 0.07 0.00 0.00 4 1 -0.09 0.14 0.44 -0.00 0.04 0.44 -0.16 -0.14 0.45 5 1 -0.09 -0.14 -0.44 0.00 0.04 0.44 -0.16 0.14 -0.45 6 8 -0.16 0.00 -0.00 0.00 0.26 0.00 -0.00 -0.00 -0.00 7 1 -0.09 0.14 -0.44 -0.00 0.04 -0.44 0.16 0.14 0.45 8 1 -0.09 -0.14 0.44 0.00 0.04 -0.44 0.16 -0.14 -0.45 4 5 6 B1 A1 B2 Frequencies -- 702.7092 709.7021 950.6835 Red. masses -- 1.0568 4.3557 3.6147 Frc consts -- 0.3075 1.2926 1.9248 IR Inten -- 0.9352 3.0190 100.5320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 0.00 0.22 -0.20 0.00 -0.17 -0.05 2 6 -0.04 0.00 0.00 0.00 0.00 0.19 -0.00 0.41 -0.00 3 6 -0.03 -0.00 -0.00 0.00 -0.22 -0.20 0.00 -0.17 0.05 4 1 0.22 0.45 0.01 0.04 -0.24 -0.35 0.02 0.09 0.43 5 1 0.22 -0.45 -0.01 -0.04 -0.24 -0.35 -0.02 0.09 0.43 6 8 0.02 0.00 0.00 -0.00 -0.00 0.25 0.00 -0.07 -0.00 7 1 0.22 0.45 -0.01 -0.04 0.24 -0.35 0.02 0.09 -0.43 8 1 0.22 -0.45 0.01 0.04 0.24 -0.35 -0.02 0.09 -0.43 7 8 9 A1 A1 B2 Frequencies -- 1006.6537 1047.9210 1061.8688 Red. masses -- 1.4740 2.8339 1.8950 Frc consts -- 0.8800 1.8336 1.2589 IR Inten -- 19.5546 5.6293 12.9752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.05 0.00 -0.19 -0.16 -0.00 -0.00 0.19 2 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 -0.11 -0.00 3 6 -0.00 -0.13 -0.05 -0.00 0.19 -0.16 -0.00 -0.00 -0.19 4 1 -0.00 0.17 0.46 0.03 0.44 0.11 -0.03 0.29 0.38 5 1 0.00 0.17 0.46 -0.03 0.44 0.11 0.03 0.29 0.38 6 8 -0.00 -0.00 -0.03 -0.00 -0.00 0.17 -0.00 0.01 -0.00 7 1 0.00 -0.17 0.46 -0.03 -0.44 0.11 -0.03 0.29 -0.38 8 1 -0.00 -0.17 0.46 0.03 -0.44 0.11 0.03 0.29 -0.38 10 11 12 B1 A2 B2 Frequencies -- 1106.4403 1161.0473 1418.0843 Red. masses -- 1.7045 1.2141 1.0895 Frc consts -- 1.2294 0.9643 1.2909 IR Inten -- 0.1147 0.0000 6.2842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 -0.00 0.10 0.00 0.00 0.00 -0.05 -0.02 2 6 0.21 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 6 -0.10 -0.00 0.00 -0.10 -0.00 0.00 0.00 -0.05 0.02 4 1 0.07 0.01 -0.48 0.05 0.43 0.25 0.29 0.36 -0.19 5 1 0.07 -0.01 0.48 0.05 -0.43 -0.25 -0.29 0.36 -0.19 6 8 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.48 -0.05 -0.43 0.25 0.29 0.36 0.19 8 1 0.07 -0.01 -0.48 -0.05 0.43 -0.25 -0.29 0.36 0.19 13 14 15 A1 A1 B2 Frequencies -- 1434.9040 1912.3412 3108.7084 Red. masses -- 1.1653 12.4653 1.0499 Frc consts -- 1.4136 26.8587 5.9779 IR Inten -- 3.9189 362.9219 2.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.05 0.00 -0.06 -0.10 -0.00 0.04 0.02 2 6 0.00 -0.00 0.01 0.00 -0.00 0.83 -0.00 0.00 0.00 3 6 -0.00 -0.06 0.05 0.00 0.06 -0.10 -0.00 0.04 -0.02 4 1 0.29 0.34 -0.21 -0.10 0.01 0.04 0.42 -0.22 0.14 5 1 -0.29 0.34 -0.21 0.10 0.01 0.04 -0.42 -0.22 0.14 6 8 -0.00 0.00 -0.03 0.00 0.00 -0.49 0.00 -0.00 0.00 7 1 -0.29 -0.34 -0.21 0.10 -0.01 0.04 0.42 -0.22 -0.14 8 1 0.29 -0.34 -0.21 -0.10 -0.01 0.04 -0.42 -0.22 -0.14 16 17 18 A1 A2 B1 Frequencies -- 3108.8292 3186.0437 3199.1087 Red. masses -- 1.0558 1.1170 1.1143 Frc consts -- 6.0121 6.6806 6.7191 IR Inten -- 0.9373 0.0000 1.7843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.02 0.07 -0.00 0.00 -0.07 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.04 -0.02 -0.07 0.00 -0.00 -0.07 -0.00 0.00 4 1 0.43 -0.22 0.14 0.42 -0.23 0.14 0.42 -0.23 0.14 5 1 -0.43 -0.22 0.14 0.42 0.23 -0.14 0.42 0.23 -0.14 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.43 0.22 0.14 -0.42 0.23 0.14 0.42 -0.23 -0.14 8 1 0.43 0.22 0.14 -0.42 -0.23 -0.14 0.42 0.23 0.14 ------------------- - 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 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.134195 241.189170 306.291660 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.97172 0.35911 0.28278 Rotational constants (GHZ): 20.24746 7.48268 5.89223 Zero-point vibrational energy 158929.1 (Joules/Mol) 37.98496 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 440.86 724.35 929.39 1011.04 1021.10 (Kelvin) 1367.82 1448.35 1507.72 1527.79 1591.92 1670.49 2040.31 2064.51 2751.43 4472.74 4472.91 4584.01 4602.80 Zero-point correction= 0.060533 (Hartree/Particle) Thermal correction to Energy= 0.064554 Thermal correction to Enthalpy= 0.065498 Thermal correction to Gibbs Free Energy= 0.035318 Sum of electronic and zero-point Energies= -191.883857 Sum of electronic and thermal Energies= -191.879836 Sum of electronic and thermal Enthalpies= -191.878892 Sum of electronic and thermal Free Energies= -191.909073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.508 13.599 63.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 22.025 Vibrational 38.731 7.638 3.504 Vibration 1 0.697 1.662 1.382 Vibration 2 0.859 1.242 0.650 Q Log10(Q) Ln(Q) Total Bot 0.568973D-16 -16.244909 -37.405284 Total V=0 0.396518D+12 11.598263 26.705986 Vib (Bot) 0.237666D-27 -27.624034 -63.606688 Vib (Bot) 1 0.618394D+00 -0.208734 -0.480629 Vib (Bot) 2 0.325455D+00 -0.487509 -1.122530 Vib (V=0) 0.165629D+01 0.219137 0.504583 Vib (V=0) 1 0.129524D+01 0.112351 0.258698 Vib (V=0) 2 0.109659D+01 0.040045 0.092207 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217041 16.617851 Rotational 0.145239D+05 4.162084 9.583553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000123 0.000000000 0.000000429 2 6 0.000000386 -0.000000000 -0.000000667 3 6 -0.000000311 0.000000000 0.000000321 4 1 -0.000000012 -0.000000028 -0.000000028 5 1 -0.000000012 0.000000028 -0.000000028 6 8 0.000000011 -0.000000000 -0.000000020 7 1 0.000000030 0.000000028 -0.000000004 8 1 0.000000030 -0.000000028 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000667 RMS 0.000000204 ********************************************************************** 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 0.7877557547581 -0.9384384665070 C -0.0000000000000 0.0000000000000 0.2996207528527 C -0.0000000000000 -0.7877557547581 -0.9384384665070 H 0.9135995161638 -1.2893681315975 -1.2388158605888 H -0.9135995161638 -1.2893681315975 -1.2388158605888 O -0.0000000000000 -0.0000000000000 1.4955448817619 H -0.9135995161638 1.2893681315975 -1.2388158605888 H 0.9135995161638 1.2893681315975 -1.2388158605888 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C2V Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.778416 Inertia moments : X= 306.29166 , Y= 241.18917 , Z= 89.13420 Representation : Il Representation, Iz < Iy < Ix 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 18 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 2,j= 3,k= 6 - Fjik is NULL while MEAN(Fijk,Fjik) = -0.24426064 cm^-1 Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A1 ----------------- Z Translation 6 Vibrations with frequencies: 3108.83 1912.34 1434.90 1047.92 1006.65 709.70 Representation A2 ----------------- X Rotation 3 Vibrations with frequencies: 3186.04 1161.05 645.96 Representation B1 ----------------- X Translation Y Rotation 4 Vibrations with frequencies: 3199.11 1106.44 702.71 306.41 Representation B2 ----------------- Y Translation Z Rotation 5 Vibrations with frequencies: 3108.71 1418.08 1061.87 950.68 503.45 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) | 13| 18| 9| 12| 6| 17| 5| 4| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 11| 8| 15| 3| 2| 14| 1| 7| 10| ----+------+------+------+------+------+------+------+------+------+ 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" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 513 119 Third derivatives : 1140 302 Fourth derivatives: total 5985 1557 (ii|jj) 171 171 (ii|jk) 2754 612 ================================================== 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 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 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 -0.187450D-02 -0.247444D-01 0.638516D-02 0.222708D+00 -0.501973D+00 15 -0.335684D-01 -0.300954D-02 -0.585396D-01 0.344103D+00 -0.742869D+00 16 -0.470826D+00 -0.179546D+00 -0.719809D+00 0.109532D+00 0.179596D+00 17 -0.256943D+00 0.735747D+00 -0.347894D+00 0.580267D-01 0.781753D-01 18 -0.107057D+00 -0.628687D+00 -0.243922D+00 0.318294D+00 0.242457D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.397724D-02 0.407613D+00 -0.300893D+00 0.000000D+00 11 0.000000D+00 0.315744D+00 -0.576687D+00 0.190390D+00 0.000000D+00 12 0.000000D+00 -0.249074D+00 -0.379987D+00 -0.750884D+00 0.000000D+00 13 0.000000D+00 -0.303213D+00 0.364673D+00 0.318905D+00 0.000000D+00 14 -0.662142D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 -0.144061D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.426366D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.511753D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 -0.611293D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 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 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.229444D-01 -0.747589D-01 0.524989D+00 0.247673D+00 -0.669297D+00 11 0.694452D+00 -0.519119D+00 -0.305500D+00 -0.239221D+00 0.128925D+00 12 0.110882D+00 0.143920D+00 0.219138D+00 0.137733D+00 -0.351455D+00 13 -0.496932D+00 -0.806861D+00 0.220669D+00 -0.757126D-01 0.799462D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.123681D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 -0.284531D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 -0.807784D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.704206D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.193107D-01 0.302719D+00 -0.825799D+00 0.000000D+00 15 0.000000D+00 0.481449D+00 -0.330575D+00 0.318713D+00 0.000000D+00 16 0.000000D+00 -0.670892D+00 -0.355226D+00 0.353106D+00 0.000000D+00 17 0.000000D+00 -0.310103D+00 0.237095D-01 0.106519D+00 0.000000D+00 18 0.000000D+00 -0.163169D+00 0.211022D+00 0.637583D-01 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 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 0.000000D+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 -0.396912D-01 0.440862D-01 -0.836836D+00 0.254165D+00 -0.395105D+00 8 0.768921D+00 0.825616D-02 -0.242345D+00 -0.218588D+00 -0.262344D+00 9 0.419490D+00 -0.987961D-02 0.142247D+00 0.334747D-01 0.266422D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 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 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.609992D-02 0.000000D+00 8 0.176839D+00 0.000000D+00 0.000000D+00 9 -0.954974D-01 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 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 -0.381059D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.874334D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.315645D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.225248D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.895244D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.120251D+00 -0.941156D+00 -0.117343D+00 0.000000D+00 15 -0.135068D+00 0.147040D+00 0.206838D+00 0.000000D+00 0.000000D+00 16 -0.103939D+00 -0.260645D+00 0.235613D+00 0.000000D+00 0.000000D+00 17 0.595729D+00 0.370771D-01 -0.573862D+00 0.000000D+00 0.000000D+00 18 -0.197443D+00 0.151438D+00 0.458084D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 42 Coriolis couplings larger than .100D-02 along the X axis 39 Coriolis couplings larger than .100D-02 along the Y axis 38 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.191944D+03 : : (cm-1): -0.874563D-03 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 10 7 0.00398 x 10 8 0.40761 x 10 9 -0.30089 x 11 7 0.31574 x 11 8 -0.57669 x 11 9 0.19039 x 12 7 -0.24907 x 12 8 -0.37999 x 12 9 -0.75088 x 13 7 -0.30321 x 13 8 0.36467 x 13 9 0.31891 x 14 1 -0.00187 x 14 2 -0.02474 x 14 3 0.00639 x 14 4 0.22271 x 14 5 -0.50197 x 14 6 -0.06621 x 15 1 -0.03357 x 15 2 -0.00301 x 15 3 -0.05854 x 15 4 0.34410 x 15 5 -0.74287 x 15 6 -0.14406 x 16 1 -0.47083 x 16 2 -0.17955 x 16 3 -0.71981 x 16 4 0.10953 x 16 5 0.17960 x 16 6 -0.42637 x 17 1 -0.25694 x 17 2 0.73575 x 17 3 -0.34789 x 17 4 0.05803 x 17 5 0.07818 x 17 6 0.51175 x 18 1 -0.10706 x 18 2 -0.62869 x 18 3 -0.24392 x 18 4 0.31829 x 18 5 0.24246 x 18 6 -0.61129 y 10 1 0.02294 y 10 2 -0.07476 y 10 3 0.52499 y 10 4 0.24767 y 10 5 -0.66930 y 10 6 -0.12368 y 11 1 0.69445 y 11 2 -0.51912 y 11 3 -0.30550 y 11 4 -0.23922 y 11 5 0.12892 y 11 6 -0.28453 y 12 1 0.11088 y 12 2 0.14392 y 12 3 0.21914 y 12 4 0.13773 y 12 5 -0.35145 y 12 6 -0.08078 y 13 1 -0.49693 y 13 2 -0.80686 y 13 3 0.22067 y 13 4 -0.07571 y 13 5 0.07995 y 13 6 0.07042 y 14 7 0.01931 y 14 8 0.30272 y 14 9 -0.82580 y 15 7 0.48145 y 15 8 -0.33057 y 15 9 0.31871 y 16 7 -0.67089 y 16 8 -0.35523 y 16 9 0.35311 y 17 7 -0.31010 y 17 8 0.02371 y 17 9 0.10652 y 18 7 -0.16317 y 18 8 0.21102 y 18 9 0.06376 z 7 1 -0.03969 z 7 2 0.04409 z 7 3 -0.83684 z 7 4 0.25416 z 7 5 -0.39510 z 7 6 0.00610 z 8 1 0.76892 z 8 2 0.00826 z 8 3 -0.24234 z 8 4 -0.21859 z 8 5 -0.26234 z 8 6 0.17684 z 9 1 0.41949 z 9 2 -0.00988 z 9 3 0.14225 z 9 4 0.03347 z 9 5 0.26642 z 9 6 -0.09550 z 14 10 -0.03811 z 14 11 -0.12025 z 14 12 -0.94116 z 14 13 -0.11734 z 15 10 -0.87433 z 15 11 -0.13507 z 15 12 0.14704 z 15 13 0.20684 z 16 10 -0.31564 z 16 11 -0.10394 z 16 12 -0.26065 z 16 13 0.23561 z 17 10 -0.22525 z 17 11 0.59573 z 17 12 0.03708 z 17 13 -0.57386 z 18 10 -0.08952 z 18 11 -0.19744 z 18 12 0.15144 z 18 13 0.45808 Num. of Coriolis couplings larger than 0.100D-02: 119 over 513 ........................................................ : 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 3108.82924 5.69435 0.36575 2 2 1912.34119 2.15467 0.13840 3 3 1434.90397 1.21310 0.07792 4 4 1047.92105 0.64700 0.04156 5 5 1006.65365 0.59705 0.03835 6 6 709.70206 0.29676 0.01906 7 7 3186.04366 5.98072 0.38414 8 8 1161.04734 0.79424 0.05101 9 9 645.96100 0.24585 0.01579 10 10 3199.10867 6.02987 0.38730 11 11 1106.44031 0.72128 0.04633 12 12 702.70920 0.29094 0.01869 13 13 306.41363 0.05532 0.00355 14 14 3108.70843 5.69390 0.36572 15 15 1418.08430 1.18483 0.07610 16 16 1061.86884 0.66434 0.04267 17 17 950.68348 0.53250 0.03420 18 18 503.44662 0.14933 0.00959 Num. of 2nd derivatives larger than 0.371D-04: 18 over 171 ........................................................ : 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 -946.01626 -16.63914 -0.56555 2 1 1 -21.34921 -0.29451 -0.01001 2 2 1 3.16141 0.03420 0.00116 2 2 2 476.54553 4.04380 0.13745 3 1 1 8.23006 0.09834 0.00334 3 2 1 -20.31961 -0.19043 -0.00647 3 2 2 80.00921 0.58810 0.01999 3 3 1 165.96885 1.34736 0.04580 3 3 2 -2.46755 -0.01571 -0.00053 3 3 3 36.27731 0.20008 0.00680 4 1 1 23.49053 0.23988 0.00815 4 2 1 -16.58359 -0.13282 -0.00451 4 2 2 199.93148 1.25588 0.04269 4 3 1 1.06660 0.00740 0.00025 4 3 2 -9.16739 -0.04988 -0.00170 4 3 3 24.96898 0.11769 0.00400 4 4 1 77.34842 0.45858 0.01559 4 4 2 -41.25517 -0.19183 -0.00652 4 4 3 45.95852 0.18512 0.00629 4 4 4 145.39161 0.50046 0.01701 5 1 1 -6.35699 -0.06362 -0.00216 5 2 1 15.64167 0.12278 0.00417 5 2 2 44.28452 0.27264 0.00927 5 3 1 8.54201 0.05808 0.00197 5 3 2 7.60084 0.04054 0.00138 5 3 3 1.49446 0.00690 0.00023 5 4 1 -143.78174 -0.83549 -0.02840 5 4 2 -17.01655 -0.07755 -0.00264 5 4 3 -11.44321 -0.04518 -0.00154 5 4 4 69.90270 0.23583 0.00802 5 5 1 356.04791 2.02779 0.06892 5 5 2 3.40309 0.01520 0.00052 5 5 3 105.25270 0.40725 0.01384 5 5 4 29.77256 0.09845 0.00335 5 5 5 109.72545 0.35560 0.01209 6 1 1 10.01543 0.08417 0.00286 6 2 1 -1.83139 -0.01207 -0.00041 6 2 2 113.78300 0.58819 0.01999 6 3 1 -20.06722 -0.11457 -0.00389 6 3 3 -13.38875 -0.05193 -0.00177 6 4 1 -14.16729 -0.06912 -0.00235 6 4 2 -24.97897 -0.09559 -0.00325 6 4 3 7.75134 0.02569 0.00087 6 4 4 -14.03290 -0.03975 -0.00135 6 5 1 33.03249 0.15796 0.00537 6 5 2 -21.00642 -0.07879 -0.00268 6 5 3 -16.24287 -0.05277 -0.00179 6 5 4 -30.73446 -0.08533 -0.00290 6 5 5 -104.71909 -0.28496 -0.00969 6 6 1 21.64495 0.08691 0.00295 6 6 2 -5.08611 -0.01602 -0.00054 6 6 3 33.24109 0.09068 0.00308 6 6 4 128.23903 0.29895 0.01016 6 6 5 87.79461 0.20060 0.00682 6 6 6 -90.22053 -0.17308 -0.00588 7 7 1 -995.47003 -17.94384 -0.60990 7 7 2 -10.00764 -0.14148 -0.00481 7 7 3 -87.63102 -1.07314 -0.03648 7 7 4 22.69585 0.23752 0.00807 7 7 5 -6.62112 -0.06791 -0.00231 7 7 6 22.99363 0.19803 0.00673 8 7 1 2.58541 0.02813 0.00096 8 7 2 1.79405 0.01531 0.00052 8 7 3 -127.77913 -0.94462 -0.03211 8 7 4 108.03748 0.68254 0.02320 8 7 5 -254.32610 -1.57478 -0.05353 8 7 6 -10.82702 -0.05629 -0.00191 8 8 1 236.51929 1.55365 0.05281 8 8 2 12.14569 0.06257 0.00213 8 8 3 -26.23086 -0.11706 -0.00398 8 8 4 52.91851 0.20182 0.00686 8 8 5 19.78267 0.07395 0.00251 8 8 6 -65.75122 -0.20636 -0.00701 9 7 1 -30.49010 -0.24747 -0.00841 9 7 2 44.32738 0.28218 0.00959 9 7 3 -298.52615 -1.64611 -0.05595 9 7 4 -103.53540 -0.48789 -0.01658 9 7 5 269.01617 1.24247 0.04223 9 7 6 65.31260 0.25328 0.00861 9 8 1 -36.07137 -0.17674 -0.00601 9 8 2 11.73419 0.04509 0.00153 9 8 3 -24.64384 -0.08203 -0.00279 9 8 4 18.85310 0.05363 0.00182 9 8 5 -20.52153 -0.05722 -0.00194 9 8 6 -24.69863 -0.05782 -0.00197 9 9 1 587.17923 2.14591 0.07294 9 9 2 -37.24465 -0.10676 -0.00363 9 9 3 -97.53523 -0.24217 -0.00823 9 9 4 -1.25166 -0.00266 -0.00009 9 9 5 -54.31843 -0.11296 -0.00384 9 9 6 48.38211 0.08448 0.00287 10 10 1 -988.84330 -17.89748 -0.60832 10 10 2 -8.38110 -0.11897 -0.00404 10 10 3 -90.13801 -1.10837 -0.03767 10 10 4 27.48565 0.28883 0.00982 10 10 5 -4.52901 -0.04665 -0.00159 10 10 6 16.66704 0.14413 0.00490 11 10 1 25.03554 0.26648 0.00906 11 10 2 -24.61762 -0.20552 -0.00699 11 10 3 127.22152 0.92000 0.03127 11 10 4 86.29705 0.53331 0.01813 11 10 5 -193.97678 -1.17491 -0.03993 11 10 6 -36.06945 -0.18344 -0.00623 11 11 1 163.81284 1.02544 0.03485 11 11 2 -13.12110 -0.06442 -0.00219 11 11 3 -45.13493 -0.19195 -0.00652 11 11 4 -2.37091 -0.00862 -0.00029 11 11 5 37.19930 0.13251 0.00450 11 11 6 5.43104 0.01624 0.00055 12 10 1 14.43046 0.12241 0.00416 12 10 2 -18.07137 -0.12023 -0.00409 12 10 3 315.93202 1.82072 0.06189 12 10 4 -118.25238 -0.58239 -0.01980 12 10 5 227.63103 1.09878 0.03735 12 10 6 -7.02056 -0.02845 -0.00097 12 11 1 41.18175 0.20544 0.00698 12 11 2 -13.09027 -0.05122 -0.00174 12 11 3 -25.40976 -0.08612 -0.00293 12 11 4 -5.97154 -0.01730 -0.00059 12 11 5 -2.83712 -0.00805 -0.00027 12 11 6 43.73481 0.10424 0.00354 12 12 1 588.88522 2.34122 0.07958 12 12 2 21.63428 0.06746 0.00229 12 12 3 -86.48466 -0.23359 -0.00794 12 12 4 52.15008 0.12037 0.00409 12 12 5 11.49260 0.02600 0.00088 12 12 6 -59.49666 -0.11302 -0.00384 13 10 1 -12.21586 -0.06843 -0.00233 13 10 2 15.23989 0.06695 0.00228 13 10 3 -98.65153 -0.37542 -0.01276 13 10 4 -174.96932 -0.56903 -0.01934 13 10 5 432.78339 1.37948 0.04689 13 10 6 74.03964 0.19816 0.00674 13 11 1 -303.50434 -0.99981 -0.03398 13 11 2 -75.82929 -0.19592 -0.00666 13 11 3 18.57478 0.04157 0.00141 13 11 4 -24.61773 -0.04708 -0.00160 13 11 5 -25.07580 -0.04701 -0.00160 13 11 6 30.69777 0.04832 0.00164 13 12 1 134.07445 0.35198 0.01196 13 12 2 59.99319 0.12353 0.00420 13 12 3 -34.47211 -0.06148 -0.00209 13 12 4 11.71732 0.01786 0.00061 13 12 5 54.42322 0.08130 0.00276 13 12 6 -35.86379 -0.04499 -0.00153 13 13 1 561.02365 0.97258 0.03306 13 13 2 -145.36605 -0.19765 -0.00672 13 13 3 -127.00437 -0.14958 -0.00508 13 13 4 -101.72068 -0.10238 -0.00348 13 13 5 38.38700 0.03787 0.00129 13 13 6 -125.07835 -0.10360 -0.00352 14 10 7 -989.87428 -17.87917 -0.60770 14 10 8 6.06111 0.06609 0.00225 14 10 9 -23.30145 -0.18951 -0.00644 14 11 7 25.94820 0.27563 0.00937 14 11 8 71.37386 0.45767 0.01556 14 11 9 -308.08361 -1.47354 -0.05008 14 12 7 20.27319 0.17162 0.00583 14 12 8 -329.50526 -1.68384 -0.05723 14 12 9 -235.87351 -0.89908 -0.03056 14 13 7 -10.47259 -0.05854 -0.00199 14 13 8 -250.39281 -0.84494 -0.02872 14 13 9 470.70838 1.18478 0.04027 14 14 1 -943.98800 -16.60282 -0.56432 14 14 2 -21.77503 -0.30037 -0.01021 14 14 3 10.34576 0.12362 0.00420 14 14 4 21.80071 0.22261 0.00757 14 14 5 -3.65328 -0.03656 -0.00124 14 14 6 10.62487 0.08929 0.00303 15 10 7 -82.21709 -1.00298 -0.03409 15 10 8 -137.49911 -1.01258 -0.03442 15 10 9 -281.59167 -1.54677 -0.05257 15 11 7 114.91106 0.82440 0.02802 15 11 8 13.01691 0.05637 0.00192 15 11 9 64.07161 0.20698 0.00703 15 12 7 327.28867 1.87125 0.06360 15 12 8 57.59056 0.19877 0.00676 15 12 9 19.90991 0.05126 0.00174 15 13 7 -77.66128 -0.29321 -0.00997 15 13 8 27.22022 0.06204 0.00211 15 13 9 -80.20762 -0.13635 -0.00463 15 14 1 14.78962 0.17568 0.00597 15 14 2 -17.25021 -0.16071 -0.00546 15 14 3 164.24753 1.32553 0.04505 15 14 4 -5.75288 -0.03968 -0.00135 15 14 5 24.66117 0.16670 0.00567 15 14 6 -20.21730 -0.11475 -0.00390 15 15 1 164.00569 1.31582 0.04472 15 15 2 -4.46955 -0.02812 -0.00096 15 15 3 41.72074 0.22741 0.00773 15 15 4 5.48286 0.02554 0.00087 15 15 5 5.89166 0.02690 0.00091 15 15 6 -12.96640 -0.04970 -0.00169 16 10 7 6.57567 0.06941 0.00236 16 10 8 -208.71073 -1.33002 -0.04521 16 10 9 288.88701 1.37315 0.04667 16 11 7 -206.14806 -1.27980 -0.04350 16 11 8 -13.98469 -0.05241 -0.00178 16 11 9 -13.78694 -0.03854 -0.00131 16 12 7 162.59228 0.80443 0.02734 16 12 8 8.17777 0.02442 0.00083 16 12 9 -55.33131 -0.12326 -0.00419 16 13 7 400.89160 1.30972 0.04452 16 13 8 -2.99410 -0.00590 -0.00020 16 13 9 -59.00435 -0.08680 -0.00295 16 14 1 -5.06374 -0.05205 -0.00177 16 14 2 24.39505 0.19667 0.00668 16 14 3 -31.43161 -0.21950 -0.00746 16 14 4 -135.35439 -0.80779 -0.02746 16 14 5 319.76997 1.87042 0.06357 16 14 6 29.36338 0.14421 0.00490 16 15 1 -13.23356 -0.09188 -0.00312 16 15 2 15.54035 0.08462 0.00288 16 15 3 0.66674 0.00314 0.00011 16 15 4 -27.82741 -0.11217 -0.00381 16 15 5 72.31135 0.28567 0.00971 16 15 6 -16.76432 -0.05561 -0.00189 16 16 1 305.13750 1.83317 0.06231 16 16 2 -81.27344 -0.38295 -0.01302 16 16 3 98.24984 0.40101 0.01363 16 16 4 89.07308 0.31068 0.01056 16 16 5 -55.42443 -0.18947 -0.00644 16 16 6 11.54434 0.03314 0.00113 17 10 7 -17.15170 -0.17132 -0.00582 17 10 8 -134.00352 -0.80800 -0.02746 17 10 9 108.55776 0.48824 0.01659 17 11 7 -74.34982 -0.43674 -0.01484 17 11 8 24.48359 0.08682 0.00295 17 11 9 -45.80647 -0.12116 -0.00412 17 12 7 132.40286 0.61982 0.02107 17 12 8 39.56116 0.11180 0.00380 17 12 9 53.34138 0.11244 0.00382 17 13 7 206.14801 0.63726 0.02166 17 13 8 9.47343 0.01768 0.00060 17 13 9 53.28473 0.07417 0.00252 17 14 1 -10.28979 -0.10008 -0.00340 17 14 2 -0.36882 -0.00281 -0.00010 17 14 3 20.81934 0.13757 0.00468 17 14 4 -66.40927 -0.37501 -0.01275 17 14 5 155.38329 0.85998 0.02923 17 14 6 26.88272 0.12493 0.00425 17 15 1 30.46441 0.20012 0.00680 17 15 3 -4.19557 -0.01872 -0.00064 17 15 4 7.91253 0.03018 0.00103 17 15 5 16.56624 0.06193 0.00210 17 15 6 2.35639 0.00740 0.00025 17 16 1 137.43026 0.78122 0.02655 17 16 2 105.34016 0.46964 0.01596 17 16 4 -54.17991 -0.17881 -0.00608 17 16 5 27.07037 0.08756 0.00298 17 16 6 -94.11325 -0.25561 -0.00869 17 17 1 82.38898 0.44314 0.01506 17 17 2 -188.95624 -0.79711 -0.02709 17 17 3 12.36505 0.04518 0.00154 17 17 4 62.72191 0.19586 0.00666 17 17 5 57.74088 0.17672 0.00601 17 17 6 94.80651 0.24364 0.00828 18 10 7 -2.55420 -0.01857 -0.00063 18 10 8 -90.27309 -0.39611 -0.01346 18 10 9 94.64966 0.30978 0.01053 18 11 7 -63.85488 -0.27296 -0.00928 18 11 8 7.26786 0.01875 0.00064 18 11 9 -13.65862 -0.02629 -0.00089 18 12 7 79.22611 0.26990 0.00917 18 12 8 18.09183 0.03721 0.00126 18 12 9 -3.24632 -0.00498 -0.00017 18 13 7 153.55193 0.34542 0.01174 18 13 8 -23.77352 -0.03228 -0.00110 18 13 9 -37.51557 -0.03800 -0.00129 18 14 1 -0.83284 -0.00589 -0.00020 18 14 2 1.07695 0.00598 0.00020 18 14 3 2.64586 0.01272 0.00043 18 14 4 -48.02850 -0.19736 -0.00671 18 14 5 117.88996 0.47481 0.01614 18 14 6 23.72133 0.08022 0.00273 18 15 1 9.46780 0.04526 0.00154 18 15 2 -6.46351 -0.02423 -0.00082 18 15 3 -0.85080 -0.00276 -0.00009 18 15 4 -4.28553 -0.01189 -0.00040 18 15 5 28.78586 0.07830 0.00266 18 15 6 13.10614 0.02993 0.00102 18 16 1 104.61032 0.43274 0.01471 18 16 2 12.48106 0.04049 0.00138 18 16 3 11.52072 0.03238 0.00110 18 16 4 -46.47395 -0.11162 -0.00379 18 16 5 -14.85210 -0.03496 -0.00119 18 16 6 -39.98188 -0.07902 -0.00269 18 17 1 62.16767 0.24333 0.00827 18 17 2 5.27095 0.01618 0.00055 18 17 3 27.81457 0.07396 0.00251 18 17 4 51.30110 0.11658 0.00396 18 17 5 23.48515 0.05231 0.00178 18 17 6 32.02382 0.05989 0.00204 18 18 1 43.32985 0.12342 0.00419 18 18 2 -83.13816 -0.18573 -0.00631 18 18 3 15.22165 0.02946 0.00100 18 18 4 -11.65981 -0.01928 -0.00066 18 18 5 -33.86865 -0.05489 -0.00187 18 18 6 36.22590 0.04930 0.00168 Num. of 3rd derivatives larger than 0.371D-04: 299 over 1140 ........................................................ : : : 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 1 259.41500 43.81396 0.78805 2 1 1 1 4.72112 0.62538 0.01125 2 2 1 1 -1.38453 -0.14384 -0.00259 2 2 2 1 -2.46390 -0.20077 -0.00361 2 2 2 2 168.09636 10.74268 0.19322 3 1 1 1 -5.57743 -0.63998 -0.01151 3 2 1 1 8.50496 0.76540 0.01377 3 2 2 1 0.24220 0.01710 0.00031 3 2 2 2 16.05412 0.88873 0.01599 3 3 1 1 -110.42709 -8.60833 -0.15483 3 3 2 1 0.36910 0.02257 0.00041 3 3 2 2 1.16526 0.05588 0.00101 3 3 3 1 -16.79116 -0.88928 -0.01599 3 3 3 2 -0.22128 -0.00919 -0.00017 3 3 3 3 23.55884 0.84766 0.01525 4 1 1 1 -6.80457 -0.66724 -0.01200 4 2 1 1 1.85144 0.14239 0.00256 4 2 2 1 0.78114 0.04712 0.00085 4 2 2 2 27.70168 1.31052 0.02357 4 3 1 1 9.15432 0.60985 0.01097 4 3 2 2 7.11387 0.29152 0.00524 4 3 3 1 1.85713 0.08405 0.00151 4 3 3 2 -0.10871 -0.00386 -0.00007 4 3 3 3 -5.21325 -0.16030 -0.00288 4 4 1 1 -31.40207 -1.78775 -0.03216 4 4 2 1 -2.16383 -0.09662 -0.00174 4 4 2 2 18.44006 0.64577 0.01162 4 4 3 1 -2.20236 -0.08518 -0.00153 4 4 3 2 -2.10962 -0.06400 -0.00115 4 4 3 3 7.23029 0.18999 0.00342 4 4 4 1 5.34585 0.17670 0.00318 4 4 4 2 -9.22554 -0.23916 -0.00430 4 4 4 3 3.38634 0.07604 0.00137 4 4 4 4 28.87938 0.55420 0.00997 5 1 1 1 2.82687 0.27168 0.00489 5 2 1 1 -5.86473 -0.44207 -0.00795 5 2 2 1 0.97079 0.05739 0.00103 5 2 2 2 -0.64139 -0.02974 -0.00053 5 3 1 1 1.69706 0.11081 0.00199 5 3 2 2 2.66323 0.10697 0.00192 5 3 3 1 -1.44593 -0.06414 -0.00115 5 3 3 2 1.55076 0.05395 0.00097 5 3 3 3 2.08331 0.06278 0.00113 5 4 1 1 68.47740 3.82096 0.06873 5 4 2 2 5.33775 0.18321 0.00330 5 4 3 3 -5.81579 -0.14978 -0.00269 5 4 4 1 -3.49134 -0.11311 -0.00203 5 4 4 2 -1.61294 -0.04098 -0.00074 5 4 4 3 7.31703 0.16104 0.00290 5 4 4 4 -3.72073 -0.06998 -0.00126 5 5 1 1 -157.31107 -8.60320 -0.15474 5 5 2 1 -0.15742 -0.00675 -0.00012 5 5 2 2 -2.36108 -0.07943 -0.00143 5 5 3 1 -16.94323 -0.62952 -0.01132 5 5 3 2 1.19655 0.03487 0.00063 5 5 3 3 15.72708 0.39699 0.00714 5 5 4 1 9.13193 0.28995 0.00522 5 5 4 2 -1.54837 -0.03856 -0.00069 5 5 4 3 2.73693 0.05904 0.00106 5 5 4 4 37.98193 0.70018 0.01259 5 5 5 1 -4.81268 -0.14977 -0.00269 5 5 5 2 3.08951 0.07541 0.00136 5 5 5 3 1.10725 0.02341 0.00042 5 5 5 4 -47.32090 -0.85499 -0.01538 5 5 5 5 139.64956 2.47300 0.04448 6 1 1 1 -0.55363 -0.04468 -0.00080 6 2 1 1 -2.16963 -0.13732 -0.00247 6 2 2 1 0.50308 0.02497 0.00045 6 2 2 2 18.23718 0.71002 0.01277 6 3 1 1 11.41412 0.62577 0.01126 6 3 2 2 4.89431 0.16506 0.00297 6 3 3 1 3.70265 0.13791 0.00248 6 3 3 2 -0.53470 -0.01562 -0.00028 6 3 3 3 -1.36193 -0.03446 -0.00062 6 4 1 1 10.33517 0.48422 0.00871 6 4 2 2 11.18886 0.32246 0.00580 6 4 3 3 -2.01496 -0.04357 -0.00078 6 4 4 1 0.35894 0.00976 0.00018 6 4 4 2 -5.23308 -0.11164 -0.00201 6 4 4 3 -0.64526 -0.01192 -0.00021 6 4 4 4 -6.53310 -0.10317 -0.00186 6 5 1 1 -24.70300 -1.13435 -0.02040 6 5 2 2 2.11077 0.05962 0.00107 6 5 3 3 -2.06883 -0.04385 -0.00079 6 5 4 4 -4.35286 -0.06738 -0.00121 6 5 5 1 0.48173 0.01259 0.00023 6 5 5 2 1.26876 0.02600 0.00047 6 5 5 3 -7.70692 -0.13682 -0.00246 6 5 5 4 -24.64299 -0.37385 -0.00672 6 5 5 5 10.04453 0.14935 0.00269 6 6 1 1 -4.32830 -0.16688 -0.00300 6 6 2 1 -0.40556 -0.01226 -0.00022 6 6 2 2 3.75000 0.08894 0.00160 6 6 3 1 2.23288 0.05849 0.00105 6 6 3 2 -0.91096 -0.01872 -0.00034 6 6 3 3 5.56363 0.09901 0.00178 6 6 4 1 1.74263 0.03901 0.00070 6 6 4 2 -2.88028 -0.05057 -0.00091 6 6 4 3 7.14971 0.10873 0.00196 6 6 4 4 21.89302 0.28453 0.00512 6 6 5 1 6.19239 0.13586 0.00244 6 6 5 2 -1.63782 -0.02818 -0.00051 6 6 5 3 10.57473 0.15762 0.00284 6 6 5 4 15.80802 0.20136 0.00362 6 6 5 5 20.08136 0.25071 0.00451 6 6 6 1 -2.80370 -0.05165 -0.00093 6 6 6 2 5.28285 0.07633 0.00137 6 6 6 3 -8.18863 -0.10249 -0.00184 6 6 6 4 -17.40434 -0.18615 -0.00335 6 6 6 5 -17.73202 -0.18588 -0.00334 6 6 6 6 13.88684 0.12223 0.00220 7 7 1 1 277.23674 47.98694 0.86311 7 7 2 1 3.48198 0.47270 0.00850 7 7 2 2 -2.09201 -0.22274 -0.00401 7 7 3 1 17.75671 2.08808 0.03756 7 7 3 2 10.62174 0.97964 0.01762 7 7 3 3 -136.42191 -10.89889 -0.19603 7 7 4 1 -9.69081 -0.97386 -0.01752 7 7 4 2 2.20447 0.17375 0.00313 7 7 4 3 11.98622 0.81834 0.01472 7 7 4 4 -35.16974 -2.05198 -0.03691 7 7 5 1 2.50633 0.24686 0.00444 7 7 5 2 -7.21278 -0.55719 -0.01002 7 7 5 3 3.76680 0.25206 0.00453 7 7 5 4 73.87671 4.22462 0.07599 7 7 5 5 -172.21363 -9.65213 -0.17361 7 7 6 1 -2.86200 -0.23669 -0.00426 7 7 6 2 -1.72210 -0.11170 -0.00201 7 7 6 3 13.43423 0.75481 0.01358 7 7 6 4 11.32215 0.54363 0.00978 7 7 6 5 -25.22292 -1.18700 -0.02135 7 7 6 6 -6.47001 -0.25566 -0.00460 7 7 7 7 291.95178 51.78909 0.93150 8 7 1 1 -1.17681 -0.12296 -0.00221 8 7 2 2 -0.62716 -0.04031 -0.00073 8 7 3 3 5.55292 0.26781 0.00482 8 7 4 4 -0.42546 -0.01499 -0.00027 8 7 5 5 7.61425 0.25762 0.00463 8 7 6 6 -4.21881 -0.10063 -0.00181 8 7 7 7 -16.72705 -1.79121 -0.03222 8 8 1 1 -126.49425 -7.97887 -0.14351 8 8 2 1 -1.73355 -0.08576 -0.00154 8 8 2 2 -1.84675 -0.07165 -0.00129 8 8 3 1 2.58786 0.11090 0.00199 8 8 3 2 -0.77242 -0.02596 -0.00047 8 8 3 3 22.58726 0.65760 0.01183 8 8 4 1 -5.26720 -0.19289 -0.00347 8 8 4 2 0.34894 0.01002 0.00018 8 8 4 3 -10.60289 -0.26380 -0.00474 8 8 4 4 13.32831 0.28339 0.00510 8 8 5 1 -3.15134 -0.11311 -0.00203 8 8 5 2 0.11158 0.00314 0.00006 8 8 5 3 20.19750 0.49252 0.00886 8 8 5 4 -28.87694 -0.60177 -0.01082 8 8 5 5 61.63384 1.25885 0.02264 8 8 6 1 7.86277 0.23697 0.00426 8 8 6 2 1.95326 0.04617 0.00083 8 8 6 3 0.73982 0.01515 0.00027 8 8 6 4 -4.16663 -0.07291 -0.00131 8 8 6 5 6.74823 0.11573 0.00208 8 8 6 6 -1.14434 -0.01648 -0.00030 8 8 7 7 -131.10919 -8.47537 -0.15244 8 8 8 7 -5.14135 -0.20063 -0.00361 8 8 8 8 59.04957 1.39104 0.02502 9 7 1 1 15.64417 1.21928 0.02193 9 7 2 2 -1.15694 -0.05547 -0.00100 9 7 3 3 13.27598 0.47758 0.00859 9 7 4 4 -2.92697 -0.07690 -0.00138 9 7 5 5 -1.45364 -0.03669 -0.00066 9 7 6 6 0.14396 0.00256 0.00005 9 7 7 7 -15.21789 -1.21551 -0.02186 9 8 1 1 11.90457 0.56010 0.01007 9 8 2 2 1.95638 0.05662 0.00102 9 8 3 3 33.19798 0.72092 0.01297 9 8 4 4 -5.34722 -0.08480 -0.00153 9 8 5 5 -44.54785 -0.67867 -0.01221 9 8 6 6 4.16416 0.04473 0.00080 9 8 7 7 10.90502 0.52581 0.00946 9 8 8 7 -9.45250 -0.27514 -0.00495 9 8 8 8 -4.51922 -0.07941 -0.00143 9 9 1 1 -263.74045 -9.25558 -0.16647 9 9 2 1 -2.70728 -0.07452 -0.00134 9 9 2 2 -7.23498 -0.15618 -0.00281 9 9 3 1 25.54919 0.60914 0.01096 9 9 3 2 -18.62814 -0.34833 -0.00627 9 9 3 3 106.81299 1.73012 0.03112 9 9 4 1 2.40271 0.04895 0.00088 9 9 4 2 -3.86734 -0.06180 -0.00111 9 9 4 3 19.46185 0.26940 0.00485 9 9 4 4 16.65272 0.19699 0.00354 9 9 5 1 -9.91227 -0.19794 -0.00356 9 9 5 2 8.72477 0.13665 0.00246 9 9 5 3 -66.17508 -0.89779 -0.01615 9 9 5 4 -48.84952 -0.56636 -0.01019 9 9 5 5 101.48878 1.15326 0.02074 9 9 6 2 5.89644 0.07754 0.00139 9 9 6 3 -14.32490 -0.16318 -0.00294 9 9 6 4 -7.16892 -0.06979 -0.00126 9 9 6 5 28.35268 0.27052 0.00487 9 9 6 6 0.77402 0.00620 0.00011 9 9 7 7 -271.49489 -9.76435 -0.17563 9 9 8 7 -4.19109 -0.09099 -0.00164 9 9 8 8 47.43582 0.62171 0.01118 9 9 9 7 -26.56819 -0.43025 -0.00774 9 9 9 8 0.59850 0.00585 0.00011 9 9 9 9 468.14129 3.41360 0.06140 10 10 1 1 275.84498 47.94183 0.86230 10 10 2 1 3.77389 0.51443 0.00925 10 10 2 2 -1.95151 -0.20864 -0.00375 10 10 3 1 17.22562 2.03394 0.03658 10 10 3 2 10.47755 0.97030 0.01745 10 10 3 3 -135.70341 -10.88595 -0.19580 10 10 4 1 -9.58290 -0.96697 -0.01739 10 10 4 2 2.24258 0.17748 0.00319 10 10 4 3 11.97681 0.82105 0.01477 10 10 4 4 -35.04767 -2.05324 -0.03693 10 10 5 1 3.08081 0.30469 0.00548 10 10 5 2 -6.50256 -0.50438 -0.00907 10 10 5 3 2.48230 0.16679 0.00300 10 10 5 4 74.80595 4.29530 0.07726 10 10 5 5 -171.22628 -9.63614 -0.17332 10 10 6 1 -3.19792 -0.26556 -0.00478 10 10 6 2 -1.82923 -0.11914 -0.00214 10 10 6 3 13.56693 0.76539 0.01377 10 10 6 4 10.75104 0.51833 0.00932 10 10 6 5 -26.17908 -1.23704 -0.02225 10 10 6 6 -5.67525 -0.22517 -0.00405 10 10 7 7 289.92373 51.64023 0.92882 10 10 8 7 -15.09288 -1.62284 -0.02919 10 10 8 8 -130.97019 -8.50110 -0.15290 10 10 9 7 -14.45551 -1.15935 -0.02085 10 10 9 8 11.51893 0.55769 0.01003 10 10 9 9 -269.98841 -9.74999 -0.17537 10 10 10 10 287.94101 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0.00138 18 15 1 1 -1.54456 -0.07090 -0.00128 18 15 2 2 -0.86230 -0.02435 -0.00044 18 15 3 3 0.39822 0.00844 0.00015 18 15 4 4 1.33710 0.02069 0.00037 18 15 5 5 1.22143 0.01816 0.00033 18 15 6 6 -0.29016 -0.00304 -0.00005 18 15 7 7 -1.69456 -0.07972 -0.00143 18 15 8 8 8.68113 0.14883 0.00268 18 15 9 9 -18.62810 -0.17767 -0.00320 18 15 10 10 -1.22476 -0.05785 -0.00104 18 15 11 11 -4.62798 -0.07561 -0.00136 18 15 12 12 21.32873 0.22131 0.00398 18 15 13 13 -8.14495 -0.03685 -0.00066 18 15 14 14 -1.64761 -0.07563 -0.00136 18 15 15 14 -0.38220 -0.01185 -0.00021 18 15 15 15 1.13042 0.02367 0.00043 18 16 1 1 -50.38419 -2.00137 -0.03600 18 16 2 2 -14.40024 -0.35186 -0.00633 18 16 3 3 1.55195 0.02845 0.00051 18 16 4 4 3.61456 0.04840 0.00087 18 16 5 5 51.15586 0.65798 0.01183 18 16 6 6 5.07536 0.04602 0.00083 18 16 7 7 -54.77375 -2.22977 -0.04011 18 16 8 8 23.61311 0.35030 0.00630 18 16 9 9 34.20971 0.28235 0.00508 18 16 10 10 -53.97242 -2.20616 -0.03968 18 16 11 11 15.34189 0.21689 0.00390 18 16 12 12 32.27931 0.28982 0.00521 18 16 13 13 69.54962 0.27229 0.00490 18 16 14 14 -50.10917 -1.99037 -0.03580 18 16 15 15 3.50381 0.06349 0.00114 18 16 16 14 3.55433 0.08251 0.00148 18 16 16 15 5.04245 0.07906 0.00142 18 16 16 16 35.73082 0.48479 0.00872 18 17 1 1 -26.85608 -1.00939 -0.01816 18 17 2 2 39.40445 0.91102 0.01639 18 17 3 3 2.77959 0.04822 0.00087 18 17 4 4 13.67870 0.17330 0.00312 18 17 5 5 24.59475 0.29932 0.00538 18 17 7 7 -29.63758 -1.14160 -0.02053 18 17 8 8 10.15567 0.14255 0.00256 18 17 9 9 20.23605 0.15803 0.00284 18 17 10 10 -29.75068 -1.15065 -0.02070 18 17 11 11 4.63265 0.06197 0.00111 18 17 12 12 14.89371 0.12653 0.00228 18 17 13 13 18.18317 0.06736 0.00121 18 17 14 14 -26.67401 -1.00251 -0.01803 18 17 15 15 2.48157 0.04254 0.00077 18 17 16 16 31.20321 0.40058 0.00720 18 17 17 14 -0.96889 -0.02014 -0.00036 18 17 17 15 1.85818 0.02608 0.00047 18 17 17 16 -2.31967 -0.02818 -0.00051 18 17 17 17 13.20593 0.15178 0.00273 18 18 1 1 -17.98862 -0.49201 -0.00885 18 18 2 2 -43.72872 -0.73571 -0.01323 18 18 3 1 -2.78031 -0.05166 -0.00093 18 18 3 2 -5.07614 -0.07398 -0.00133 18 18 3 3 -0.91395 -0.01154 -0.00021 18 18 4 1 0.78217 0.01242 0.00022 18 18 4 2 -9.40076 -0.11708 -0.00211 18 18 4 3 0.44766 0.00483 0.00009 18 18 4 4 -0.99513 -0.00917 -0.00017 18 18 5 1 1.13551 0.01767 0.00032 18 18 5 2 -2.59861 -0.03172 -0.00057 18 18 5 3 -0.69159 -0.00731 -0.00013 18 18 5 4 -11.63533 -0.10514 -0.00189 18 18 5 5 13.31148 0.11789 0.00212 18 18 6 1 1.54553 0.02020 0.00036 18 18 6 2 -0.98845 -0.01013 -0.00018 18 18 6 3 0.97293 0.00864 0.00016 18 18 6 4 4.49728 0.03412 0.00061 18 18 6 5 7.88224 0.05861 0.00105 18 18 6 6 -9.13048 -0.05701 -0.00103 18 18 7 7 -19.20087 -0.53821 -0.00968 18 18 8 7 0.42320 0.00716 0.00013 18 18 8 8 2.57027 0.02625 0.00047 18 18 9 7 2.89690 0.03656 0.00066 18 18 9 8 -7.76059 -0.05913 -0.00106 18 18 9 9 15.82746 0.08995 0.00162 18 18 10 10 -19.45206 -0.54748 -0.00985 18 18 11 10 -0.81273 -0.01345 -0.00024 18 18 11 11 2.43309 0.02368 0.00043 18 18 12 10 -0.18720 -0.00247 -0.00004 18 18 12 11 -0.72311 -0.00561 -0.00010 18 18 12 12 8.26623 0.05110 0.00092 18 18 13 10 2.51858 0.02194 0.00039 18 18 13 11 -7.55316 -0.03869 -0.00070 18 18 13 12 5.70311 0.02328 0.00042 18 18 13 13 34.17094 0.09212 0.00166 18 18 14 14 -17.88311 -0.48910 -0.00880 18 18 15 14 -3.06042 -0.05653 -0.00102 18 18 15 15 -0.20116 -0.00251 -0.00005 18 18 16 14 0.36891 0.00590 0.00011 18 18 16 15 -0.68644 -0.00741 -0.00013 18 18 16 16 18.15650 0.16962 0.00305 18 18 17 14 0.95737 0.01448 0.00026 18 18 17 15 0.41717 0.00426 0.00008 18 18 17 17 16.51683 0.13815 0.00248 18 18 18 14 1.72711 0.01901 0.00034 18 18 18 15 1.64151 0.01220 0.00022 18 18 18 16 9.08818 0.05846 0.00105 18 18 18 17 -3.00869 -0.01831 -0.00033 18 18 18 18 15.70606 0.06957 0.00125 Num. of 4th derivatives larger than 0.371D-04: 773 over 5985 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 18, 1, 18,299,773, 0,119, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.974580D-06 / 2, 2, 0.263092D-05 / 3, 3, 0.433126D-05 / 4, 4, 0.512569D-05 / 5, 5, 0.522822D-05 / 6, 6, 0.938152D-05 / 7, 7, 0.105187D-04 / 8, 8, 0.113988D-04 / 9, 9, 0.117042D-04 / 10,10, 0.127074D-04 / 11,11, 0.139927D-04 / 12,12, 0.208740D-04 / 13,13, 0.213721D-04 / 14,14, 0.379605D-04 / 15,15, 0.100314D-03 / 16,16, 0.100322D-03 / 17,17, 0.105367D-03 / 18,18, 0.106233D-03 / 1, 2, 3, -.165953D-07 / 2, 3, 4, -.217469D-08 / 1, 1, 5, -.226223D-07 / 2, 2, 5, 0.107651D-07 / 3, 3, 5, 0.184475D-07 / 1, 4, 5, -.196461D-07 / 4, 4, 5, -.246783D-07 / 5, 5, 5, -.125982D-07 / 1, 3, 6, 0.323905D-07 / 3, 4, 6, 0.491035D-07 / 2, 5, 6, 0.261544D-07 / 5, 6, 6, 0.532012D-07 / 1, 1, 7, 0.826878D-08 / 2, 2, 7, -.119867D-07 / 3, 3, 7, -.246662D-07 / 1, 4, 7, 0.355063D-07 / 4, 4, 7, 0.567731D-08 / 5, 5, 7, 0.438019D-07 / 2, 6, 7, 0.228437D-07 / 6, 6, 7, 0.385894D-07 / 5, 7, 7, -.622233D-07 / 7, 7, 7, 0.258830D-07 / 1, 1, 8, -.223558D-07 / 2, 2, 8, -.421035D-08 / 3, 3, 8, -.579918D-09 / 1, 4, 8, 0.779962D-08 / 4, 4, 8, 0.262848D-07 / 5, 5, 8, 0.652784D-07 / 2, 6, 8, 0.509125D-07 / 6, 6, 8, 0.427690D-07 / 5, 7, 8, -.372655D-07 / 7, 7, 8, 0.214966D-07 / 5, 8, 8, -.868007D-08 / 7, 8, 8, 0.514958D-07 / 8, 8, 8, 0.364267D-07 / 1, 3, 9, -.379067D-07 / 3, 4, 9, -.538315D-07 / 2, 5, 9, -.345106D-07 / 5, 6, 9, -.111630D-06 / 2, 7, 9, -.152679D-07 / 6, 7, 9, 0.382408D-07 / 2, 8, 9, -.487445D-07 / 6, 8, 9, -.780899D-07 / 5, 9, 9, 0.723581D-08 / 7, 9, 9, -.413734D-07 / 8, 9, 9, 0.678408D-07 / 2, 3,10, -.114813D-07 / 1, 5,10, 0.211010D-07 / 4, 5,10, 0.455257D-07 / 3, 6,10, -.529116D-07 / 1, 7,10, -.205283D-07 / 4, 7,10, -.351729D-08 / 1, 8,10, -.205622D-07 / 4, 8,10, -.755339D-08 / 3, 9,10, -.168310D-07 / 5,10,10, 0.354698D-08 / 7,10,10, 0.289342D-07 / 8,10,10, -.188156D-08 / 1, 2,11, -.140990D-07 / 2, 4,11, 0.162484D-07 / 3, 5,11, -.252510D-07 / 1, 6,11, 0.772046D-08 / 4, 6,11, 0.488246D-07 / 3, 7,11, -.249872D-07 / 3, 8,11, 0.234215D-07 / 1, 9,11, -.257881D-08 / 4, 9,11, 0.106665D-07 / 2,10,11, 0.819052D-08 / 6,10,11, 0.379159D-07 / 9,10,11, -.228884D-07 / 5,11,11, -.450610D-07 / 7,11,11, 0.161467D-07 / 8,11,11, 0.440688D-07 / 1, 3,12, -.595474D-07 / 3, 4,12, 0.223847D-07 / 2, 5,12, 0.130731D-07 / 5, 6,12, 0.322993D-08 / 2, 7,12, 0.341969D-07 / 6, 7,12, 0.270441D-07 / 2, 8,12, -.519440D-08 / 6, 8,12, 0.131792D-07 / 5, 9,12, -.242856D-07 / 7, 9,12, 0.124759D-06 / 8, 9,12, -.489850D-07 / 3,10,12, 0.903905D-07 / 1,11,12, 0.270932D-07 / 4,11,12, 0.868069D-07 / 10,11,12, 0.246199D-07 / 5,12,12, -.108535D-07 / 7,12,12, 0.587339D-08 / 8,12,12, 0.557677D-08 / 1, 1,13, -.326623D-07 / 2, 2,13, 0.643185D-08 / 3, 3,13, -.528796D-07 / 1, 4,13, -.268510D-07 / 4, 4,13, -.510077D-07 / 5, 5,13, 0.198003D-07 / 2, 6,13, 0.323011D-07 / 6, 6,13, 0.986626D-08 / 5, 7,13, -.230458D-07 / 7, 7,13, 0.889271D-07 / 5, 8,13, 0.112209D-07 / 7, 8,13, -.197289D-07 / 8, 8,13, 0.404218D-07 / 2, 9,13, 0.141398D-07 / 9, 9,13, 0.875635D-07 / 1,10,13, 0.181548D-07 / 4,10,13, -.376100D-07 / 10,10,13, -.419142D-07 / 3,11,13, -.358251D-07 / 11,11,13, -.255613D-07 / 2,12,13, -.120672D-08 / 6,12,13, -.817730D-08 / 9,12,13, 0.137338D-08 / 12,12,13, 0.496563D-07 / 5,13,13, -.113399D-07 / 7,13,13, 0.150750D-08 / 8,13,13, 0.256979D-07 / 13,13,13, 0.145632D-07 / 1, 1,14, -.431582D-07 / 2, 2,14, -.405551D-07 / 3, 3,14, -.233111D-07 / 1, 4,14, 0.539468D-07 / 4, 4,14, 0.147302D-07 / 5, 5,14, -.349747D-08 / 2, 6,14, 0.706651D-08 / 6, 6,14, -.174056D-06 / 5, 7,14, -.344074D-07 / 7, 7,14, 0.331929D-08 / 5, 8,14, -.417444D-07 / 7, 8,14, -.338686D-07 / 8, 8,14, -.418889D-07 / 2, 9,14, 0.176842D-07 / 6, 9,14, 0.205102D-06 / 9, 9,14, -.836202D-07 / 1,10,14, -.855612D-07 / 4,10,14, -.223677D-07 / 10,10,14, -.140666D-07 / 3,11,14, 0.196926D-07 / 11,11,14, 0.136636D-07 / 2,12,14, -.105832D-07 / 9,12,14, 0.369546D-07 / 12,12,14, -.614127D-08 / 7,13,14, 0.177025D-07 / 8,13,14, -.217843D-07 / 13,13,14, -.343069D-08 / 5,14,14, 0.128437D-06 / 7,14,14, 0.595342D-07 / 8,14,14, 0.274233D-06 / 13,14,14, 0.128418D-06 / 14,14,14, 0.294334D-06 / 1, 3,15, 0.517414D-06 / 3, 4,15, -.392644D-06 / 2, 5,15, 0.350334D-07 / 5, 6,15, 0.545580D-07 / 2, 7,15, 0.207359D-06 / 6, 7,15, 0.375571D-06 / 2, 8,15, -.861924D-07 / 6, 8,15, -.163772D-06 / 5, 9,15, 0.629809D-07 / 7, 9,15, 0.816850D-06 / 8, 9,15, -.352778D-06 / 3,10,15, -.643524D-06 / 1,11,15, -.369003D-06 / 4,11,15, -.735367D-06 / 10,11,15, 0.199874D-06 / 5,12,15, -.501120D-07 / 7,12,15, 0.728004D-07 / 8,12,15, -.173273D-07 / 2,13,15, 0.555628D-08 / 6,13,15, 0.600794D-07 / 9,13,15, -.958612D-07 / 12,13,15, 0.578883D-06 / 2,14,15, 0.261085D-08 / 6,14,15, -.122870D-08 / 9,14,15, 0.858913D-07 / 12,14,15, -.701871D-07 / 5,15,15, 0.194962D-07 / 7,15,15, -.798386D-08 / 8,15,15, 0.486098D-07 / 13,15,15, 0.269937D-07 / 14,15,15, -.655889D-07 / 1, 1,16, 0.212372D-06 / 2, 2,16, 0.269493D-07 / 3, 3,16, 0.468581D-06 / 1, 4,16, 0.153718D-06 / 4, 4,16, 0.511227D-06 / 5, 5,16, 0.189776D-07 / 2, 6,16, 0.106267D-06 / 6, 6,16, 0.967637D-07 / 5, 7,16, 0.689854D-07 / 7, 7,16, 0.442788D-06 / 5, 8,16, -.301875D-07 / 7, 8,16, -.364876D-06 / 8, 8,16, 0.100135D-06 / 2, 9,16, 0.188984D-06 / 6, 9,16, 0.341172D-06 / 9, 9,16, 0.400289D-06 / 1,10,16, -.436637D-06 / 4,10,16, 0.897210D-07 / 10,10,16, 0.223915D-06 / 3,11,16, -.771842D-07 / 11,11,16, 0.339253D-06 / 2,12,16, 0.197658D-07 / 6,12,16, 0.873976D-07 / 9,12,16, -.401237D-07 / 12,12,16, 0.287322D-06 / 5,13,16, -.500350D-07 / 7,13,16, 0.253658D-07 / 8,13,16, 0.323159D-08 / 13,13,16, 0.294210D-06 / 5,14,16, -.527156D-08 / 7,14,16, 0.536221D-07 / 8,14,16, -.580047D-07 / 13,14,16, -.831663D-07 / 14,14,16, 0.746886D-08 / 2,15,16, -.257434D-08 / 6,15,16, -.437071D-07 / 9,15,16, -.227318D-07 / 12,15,16, 0.767248D-07 / 15,15,16, -.362538D-05 / 5,16,16, 0.183787D-07 / 7,16,16, -.138931D-07 / 8,16,16, 0.523797D-07 / 13,16,16, 0.214744D-07 / 14,16,16, -.643088D-07 / 16,16,16, -.121111D-05 / 1, 2,17, 0.150852D-06 / 2, 4,17, 0.117869D-06 / 3, 5,17, 0.110612D-06 / 1, 6,17, 0.278302D-06 / 4, 6,17, 0.270687D-06 / 3, 7,17, 0.542609D-06 / 3, 8,17, -.213070D-06 / 1, 9,17, 0.571981D-06 / 4, 9,17, 0.351308D-06 / 2,10,17, -.119206D-06 / 6,10,17, -.190733D-06 / 9,10,17, -.558912D-06 / 5,11,17, -.245831D-07 / 7,11,17, -.687735D-06 / 8,11,17, 0.298077D-06 / 1,12,17, -.128049D-06 / 4,12,17, 0.817212D-06 / 10,12,17, 0.360033D-06 / 3,13,17, -.718889D-06 / 11,13,17, -.412536D-06 / 3,14,17, 0.123232D-06 / 11,14,17, 0.668662D-08 / 1,15,17, -.255660D-07 / 4,15,17, 0.749488D-07 / 10,15,17, 0.120372D-06 / 3,16,17, -.108075D-06 / 11,16,17, 0.122862D-07 / 5,17,17, 0.432421D-07 / 7,17,17, -.148297D-07 / 8,17,17, 0.518647D-07 / 13,17,17, -.234331D-06 / 14,17,17, -.308941D-07 / 16,17,17, -.391821D-05 / 2, 3,18, 0.135286D-06 / 1, 5,18, 0.865386D-07 / 4, 5,18, -.124266D-07 / 3, 6,18, 0.213224D-06 / 1, 7,18, 0.602446D-06 / 4, 7,18, 0.479858D-06 / 1, 8,18, -.248504D-06 / 4, 8,18, -.254341D-06 / 3, 9,18, 0.599681D-06 / 5,10,18, -.801116D-07 / 7,10,18, -.513106D-06 / 8,10,18, 0.232905D-06 / 2,11,18, -.172987D-06 / 6,11,18, -.352868D-06 / 9,11,18, -.580843D-06 / 3,12,18, -.675504D-06 / 11,12,18, -.442211D-06 / 1,13,18, -.163954D-06 / 4,13,18, 0.795145D-06 / 10,13,18, 0.401781D-06 / 1,14,18, 0.292397D-07 / 4,14,18, -.525068D-07 / 10,14,18, -.897525D-07 / 3,15,18, -.827618D-07 / 11,15,18, 0.288616D-07 / 1,16,18, -.298834D-07 / 4,16,18, 0.534589D-07 / 10,16,18, 0.116379D-06 / 2,17,18, -.810794D-08 / 6,17,18, -.748178D-07 / 9,17,18, 0.303148D-07 / 12,17,18, -.438019D-06 / 15,17,18, -.780818D-05 / 5,18,18, 0.314727D-07 / 7,18,18, -.101855D-07 / 8,18,18, 0.630679D-07 / 13,18,18, -.242024D-06 / 14,18,18, -.259790D-07 / 16,18,18, -.390809D-05 / 1, 1, 1, 1, 0.189403D-09 / 1, 1, 2, 2, 0.124654D-09 / 2, 2, 2, 2, 0.156895D-10 / 1, 1, 3, 3, 0.142940D-08 / 2, 2, 3, 3, 0.121719D-09 / 3, 3, 3, 3, 0.769884D-09 / 1, 1, 4, 4, 0.831261D-09 / 2, 2, 4, 4, 0.691550D-10 / 3, 3, 4, 4, 0.184867D-08 / 1, 4, 4, 4, 0.609377D-09 / 4, 4, 4, 4, 0.842493D-09 / 2, 2, 5, 5, -.771454D-10 / 3, 3, 5, 5, 0.839113D-11 / 1, 4, 5, 5, 0.120368D-09 / 4, 4, 5, 5, 0.141198D-09 / 5, 5, 5, 5, 0.275671D-10 / 1, 1, 6, 6, 0.309578D-09 / 2, 2, 6, 6, 0.186940D-09 / 3, 3, 6, 6, 0.212320D-09 / 1, 4, 6, 6, 0.488411D-09 / 4, 4, 6, 6, 0.409162D-09 / 5, 5, 6, 6, 0.133919D-09 / 2, 6, 6, 6, 0.136929D-09 / 6, 6, 6, 6, -.408047D-10 / 1, 1, 7, 7, 0.137007D-08 / 2, 2, 7, 7, 0.159532D-09 / 3, 3, 7, 7, 0.156060D-08 / 1, 4, 7, 7, 0.176342D-08 / 4, 4, 7, 7, 0.177143D-08 / 5, 5, 7, 7, 0.339263D-09 / 2, 6, 7, 7, 0.810092D-09 / 6, 6, 7, 7, 0.473195D-09 / 5, 7, 7, 7, 0.134736D-09 / 7, 7, 7, 7, 0.557745D-09 / 1, 1, 8, 8, 0.141595D-09 / 2, 2, 8, 8, -.124150D-10 / 3, 3, 8, 8, 0.266567D-09 / 1, 4, 8, 8, 0.545451D-09 / 4, 4, 8, 8, 0.686580D-09 / 5, 5, 8, 8, 0.385033D-09 / 2, 6, 8, 8, 0.469013D-09 / 6, 6, 8, 8, 0.296319D-09 / 5, 7, 8, 8, -.182347D-09 / 7, 7, 8, 8, 0.947486D-09 / 5, 8, 8, 8, -.930778D-10 / 7, 8, 8, 8, -.631331D-10 / 8, 8, 8, 8, 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4,19, 3, 0.750884D+00 / 5,19, 2, 0.611293D+00 / 6,19, 5, -.511753D+00 / 7,19, 2, -.242457D+00 / 7,19, 6, -.781753D-01 / 8,19, 2, -.318294D+00 / 8,19, 6, -.580267D-01 / 9,19, 5, 0.426366D+00 / 9,19, 7, -.179596D+00 / 9,19, 8, -.109532D+00 / 10,19, 3, -.190390D+00 / 11,19, 1, -.364673D+00 / 11,19, 4, 0.379987D+00 / 11,19,10, 0.576687D+00 / 12,19, 5, 0.144061D+00 / 12,19, 7, 0.742869D+00 / 12,19, 8, -.344103D+00 / 13,19, 2, 0.243922D+00 / 13,19, 6, 0.347894D+00 / 13,19, 9, 0.719809D+00 / 13,19,12, 0.585396D-01 / 14,19, 2, 0.628687D+00 / 14,19, 6, -.735747D+00 / 14,19, 9, 0.179546D+00 / 14,19,12, 0.300954D-02 / 15,19, 5, 0.662142D-01 / 15,19, 7, 0.501973D+00 / 15,19, 8, -.222708D+00 / 15,19,13, -.638516D-02 / 15,19,14, 0.247444D-01 / 16,19, 2, 0.107057D+00 / 16,19, 6, 0.256943D+00 / 16,19, 9, 0.470826D+00 / 16,19,12, 0.335684D-01 / 16,19,15, 0.187450D-02 / 17,19, 1, 0.303213D+00 / 17,19, 4, 0.249074D+00 / 17,19,10, -.315744D+00 / 18,19, 3, 0.300893D+00 / 18,19,11, -.407613D+00 / 18,19,17, -.397724D-02 / 3,19, 2, -.637583D-01 / 5,19, 1, -.704206D-01 / 5,19, 4, 0.807784D-01 / 6,19, 3, -.106519D+00 / 7,19, 1, -.799462D-01 / 7,19, 4, 0.351455D+00 / 8,19, 1, 0.757126D-01 / 8,19, 4, -.137733D+00 / 9,19, 3, -.353106D+00 / 10,19, 5, 0.284531D+00 / 10,19, 7, -.128925D+00 / 10,19, 8, 0.239221D+00 / 11,19, 2, -.211022D+00 / 11,19, 6, -.237095D-01 / 11,19, 9, 0.355226D+00 / 12,19, 3, -.318713D+00 / 12,19,11, 0.330575D+00 / 13,19, 1, -.220669D+00 / 13,19, 4, -.219138D+00 / 13,19,10, 0.305500D+00 / 14,19, 1, 0.806861D+00 / 14,19, 4, -.143920D+00 / 14,19,10, 0.519119D+00 / 15,19, 3, 0.825799D+00 / 15,19,11, -.302719D+00 / 16,19, 1, 0.496932D+00 / 16,19, 4, -.110882D+00 / 16,19,10, -.694452D+00 / 17,19, 2, 0.163169D+00 / 17,19, 6, 0.310103D+00 / 17,19, 9, 0.670892D+00 / 17,19,12, -.481449D+00 / 17,19,15, -.193107D-01 / 18,19, 5, 0.123681D+00 / 18,19, 7, 0.669297D+00 / 18,19, 8, -.247673D+00 / 18,19,13, -.524989D+00 / 18,19,14, 0.747589D-01 / 18,19,16, -.229444D-01 / 2,19, 1, -.458084D+00 / 4,19, 2, -.151438D+00 / 5,19, 3, 0.954974D-01 / 6,19, 1, 0.573862D+00 / 6,19, 4, -.370771D-01 / 7,19, 3, -.266422D+00 / 8,19, 3, -.334747D-01 / 9,19, 1, -.235613D+00 / 9,19, 4, 0.260645D+00 / 10,19, 2, 0.197443D+00 / 10,19, 6, -.595729D+00 / 10,19, 9, 0.103939D+00 / 11,19, 5, -.176839D+00 / 11,19, 7, 0.262344D+00 / 11,19, 8, 0.218588D+00 / 12,19, 1, -.206838D+00 / 12,19, 4, -.147040D+00 / 12,19,10, 0.135068D+00 / 13,19, 3, -.142247D+00 / 13,19,11, 0.242345D+00 / 14,19, 3, 0.987961D-02 / 14,19,11, -.825616D-02 / 15,19, 1, 0.117343D+00 / 15,19, 4, 0.941156D+00 / 15,19,10, 0.120251D+00 / 16,19, 3, -.419490D+00 / 16,19,11, -.768921D+00 / 17,19, 5, -.609992D-02 / 17,19, 7, 0.395105D+00 / 17,19, 8, -.254165D+00 / 17,19,13, 0.836836D+00 / 17,19,14, -.440862D-01 / 17,19,16, 0.396912D-01 / 18,19, 2, 0.895244D-01 / 18,19, 6, 0.225248D+00 / 18,19, 9, 0.315645D+00 / 18,19,12, 0.874334D+00 / 18,19,15, 0.381059D-01 / ***************** 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) 0.96371 -0.00000 3.26050 -0.00000 0.00000 3.82891 Q( 2) -3.07508 -0.00000 -3.54384 0.00000 0.00000 0.87117 Q( 3) -0.36459 -0.00000 -3.46350 0.00000 -0.00000 -0.90308 Q( 4) -15.65206 -0.00000 -8.48590 -0.00000 0.00000 -6.90766 Q( 5) -5.82787 0.00000 -3.05905 0.00000 0.00000 -2.73602 Q( 6) -7.32208 0.00000 -12.39377 -0.00000 -0.00000 5.32953 Q( 7) 0.00000 1.58896 0.00000 0.00000 0.00000 0.00000 Q( 8) 0.00000 -2.85144 0.00000 -0.00000 -0.00000 0.00000 Q( 9) -0.00000 -0.99460 -0.00000 -0.00000 -0.00000 0.00000 Q( 10) -0.00000 -0.00000 -0.00000 0.99018 0.00000 0.00000 Q( 11) 0.00000 -0.00000 0.00000 2.69935 0.00000 -0.00000 Q( 12) 0.00000 0.00000 0.00000 -0.06830 0.00000 -0.00000 Q( 13) -0.00000 0.00000 -0.00000 -2.12533 0.00000 0.00000 Q( 14) 0.00000 -0.00000 0.00000 0.00000 -0.53802 0.00000 Q( 15) 0.00000 0.00000 0.00000 -0.00000 -1.03394 0.00000 Q( 16) -0.00000 -0.00000 -0.00000 0.00000 -2.21120 -0.00000 Q( 17) -0.00000 0.00000 -0.00000 -0.00000 3.37080 -0.00000 Q( 18) 0.00000 -0.00000 0.00000 0.00000 6.85726 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(z) B(y) C(x) Q( 1) 0.00089 0.00021 0.00009 Q( 2) 0.00068 0.00142 0.00092 Q( 3) 0.00090 -0.00010 -0.00023 Q( 4) 0.00267 0.00050 0.00035 Q( 5) 0.00350 -0.00054 0.00022 Q( 6) 0.00343 -0.00043 0.00019 Q( 7) 0.00037 0.00024 0.00013 Q( 8) 0.00142 -0.00058 -0.00100 Q( 9) -0.00157 0.00036 0.00153 Q( 10) 0.00059 0.00020 0.00013 Q( 11) -0.00492 -0.00009 0.00096 Q( 12) 0.00270 -0.00029 -0.00148 Q( 13) 0.00421 -0.00095 -0.00056 Q( 14) 0.00092 0.00022 0.00009 Q( 15) 0.00090 -0.00018 -0.00028 Q( 16) 0.00047 0.00053 0.00029 Q( 17) 0.00234 0.00076 0.00046 Q( 18) -0.00381 -0.00016 0.00044 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(z) B(y) C(x) Q( 1) 26.73392 6.28523 2.82083 Q( 2) 20.30600 42.58675 27.70644 Q( 3) 27.07794 -3.06009 -6.93588 Q( 4) 80.02160 15.09646 10.36356 Q( 5) 104.78966 -16.19828 6.62791 Q( 6) 102.75451 -12.88391 5.72404 Q( 7) 10.98166 7.08897 3.91177 Q( 8) 42.60215 -17.43643 -29.97799 Q( 9) -47.16969 10.66543 45.92203 Q( 10) 17.71260 6.13436 3.90335 Q( 11) -147.41375 -2.65963 28.92567 Q( 12) 80.86450 -8.61639 -44.26909 Q( 13) 126.31906 -28.42347 -16.82027 Q( 14) 27.68137 6.52613 2.80070 Q( 15) 26.89639 -5.46780 -8.46163 Q( 16) 14.02603 15.98946 8.62821 Q( 17) 70.29949 22.91231 13.77125 Q( 18) -114.17648 -4.83876 13.04261 ================================================== 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 -0.5398717975D-05 -0.1618494932D+00 TauP bbaa -0.2282050809D-05 -0.6841416213D-01 TauP bbbb -0.3592755602D-06 -0.1077081033D-01 TauP ccaa -0.6056563188D-06 -0.1815711965D-01 TauP ccbb -0.1941118415D-06 -0.5819326610D-02 TauP cccc -0.1295215114D-06 -0.3882957226D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.7784155016 | [2B-A-C]/[A-C] Delta : 0.1107922492 | [B-C]/[A-C] Sigma : -17.0513827355 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.6109963394D-07 0.1831720944D-02 DELTA K : 0.7014240193D-06 0.2102816308D-01 DELTA JK : 0.5871558405D-06 0.1760248927D-01 delta J : -0.1435962805D-07 -0.4304908189D-03 delta K : -0.3023718920D-06 -0.9064881272D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.675382625 0.675382600 20247.46097 b 0.249595314 0.249595541 7482.68606 c 0.196543669 0.196543467 5892.22491 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5795671555D-07 0.1737498621D-02 DJK 0.6060133508D-06 0.1816782320D-01 DK 0.6857094273D-06 0.2055705147D-01 dJ -0.1435962805D-07 -0.4304908189D-03 R5 0.9759484161D-07 0.2925819745D-02 R6 -0.1571459195D-08 -0.4711116147D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.5223314210D-07 0.1565910206D-02 D JK : 0.6403547916D-06 0.1919735370D-01 D K : 0.6570915601D-06 0.1969910939D-01 d 1 : 0.1435962805D-07 0.4304908189D-03 d 2 : -0.4433245923D-08 -0.1329053692D-03 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 0.675382625 0.675382644 20247.46229 b 0.249595314 0.249594918 7482.66740 c 0.196543669 0.196544054 5892.24251 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.3238037784D-07 0.9707393064D-03 DJK 0.2380674037D-06 0.7137081213D-02 DK 0.1079231712D-05 0.3235455277D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5795671555D-07 0.1737498621D-02 DJK 0.6060133508D-06 0.1816782320D-01 DK 0.6857094273D-06 0.2055705147D-01 dJ -0.1435962805D-07 -0.4304908189D-03 R5 0.9759484161D-07 0.2925819745D-02 R6 -0.1571459195D-08 -0.4711116147D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.6753826 A00= 0.6675387 A0= 0.6675388 Be= 0.2495953 B00= 0.2490333 B0= 0.2490329 Ce= 0.1965437 C00= 0.1954148 C0= 0.1954152 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 20247.462 A00= 20012.308 A0= 20012.309 Be= 7482.679 B00= 7465.829 B0= 7465.817 Ce= 5892.231 C00= 5858.389 C0= 5858.401 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa -0.1511227170D-11 -0.4530545080D-01 Phi aab 0.9172608427D-11 0.2749878826D+00 Phi aac -0.2532894545D-11 -0.7593426816D-01 Phi abb 0.3391905158D-13 0.1016867585D-02 Phi abc 0.7765124238D-12 0.2327925682D-01 Phi acc 0.5145013886D-12 0.1542436359D-01 Phi bbb 0.5112085378D-13 0.1532564641D-02 Phi bbc -0.3745101788D-13 -0.1122753271D-02 Phi bcc -0.1646998582D-13 -0.4937577532D-03 Phi ccc 0.4190176646D-15 0.1256183356D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.7784155016 | [2B-A-C]/[A-C] Delta : 0.1107922492 | [B-C]/[A-C] Sigma : -17.0513827355 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.2576993572D-13 0.7725632373D-03 Phi K : -0.6372792767D-11 -0.1910515208D+00 Phi JK : 0.9855239035D-12 0.2954526334D-01 Phi KJ : 0.3850271757D-11 0.1154282434D+00 phi j : -0.1267545903D-13 -0.3800007019D-03 phi k : -0.1019362285D-10 -0.3055971250D+00 phi jk : -0.3082641765D-12 -0.9241527519D-02 rho : -0.2861786728D-08 mu : 0.2035735388D-12 nu : -0.2647534446D-14 lambda : -0.8769243571D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.1813532793D-13 0.5436834538D-03 H K : -0.8979878472D-11 -0.2692099840D+00 H JK : -0.8599089488D-13 -0.2577942174D-02 H KJ : 0.7536506868D-11 0.2259387919D+00 h 1 : -0.8580051142D-14 -0.2572234622D-03 h 2 : 0.3817303894D-14 0.1144398917D-03 h 3 : -0.4095407887D-14 -0.1227772397D-03 ================================================== 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 0.019364 0.019364 0.101913 2 0.031480 0.031486 0.269336 3 0.041954 0.042036 0.478387 4 0.057447 0.058183 0.896950 5 0.059802 0.060738 0.971998 6 0.084824 0.090533 1.955569 7 0.018895 0.018895 0.097034 8 0.051849 0.052233 0.730677 9 0.093194 0.101830 2.360547 10 0.018818 0.018818 0.096243 11 0.054408 0.054933 0.804580 12 0.085668 0.091638 1.994684 13 0.196465 0.312476 10.490813 14 0.019365 0.019365 0.101921 15 0.042451 0.042542 0.489803 16 0.056692 0.057371 0.873542 17 0.063323 0.064625 1.089817 18 0.119575 0.142675 3.886140 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.008195 0.001035 2 0.004926 0.008517 3 0.003699 0.007820 4 -0.062195 -0.058555 5 -0.027392 -0.029235 6 0.016711 0.027273 7 0.000000 0.000000 8 0.000000 0.000000 9 0.000000 0.000000 10 0.000000 0.000000 11 0.000000 0.000000 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 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.019904 0.020490 Y(1) (Angs) 0.030995 0.031560 Z(1) (Angs) 0.035088 0.036688 X(2) (Angs) 0.049481 0.060356 Y(2) (Angs) 0.036374 0.037686 Z(2) (Angs) 0.026663 0.026914 X(3) (Angs) 0.019904 0.020490 Y(3) (Angs) 0.030995 0.031560 Z(3) (Angs) 0.035088 0.036688 X(4) (Angs) 0.085258 0.086768 Y(4) (Angs) 0.117553 0.120613 Z(4) (Angs) 0.142028 0.154186 X(5) (Angs) 0.085258 0.086768 Y(5) (Angs) 0.117553 0.120613 Z(5) (Angs) 0.142028 0.154186 X(6) (Angs) 0.024409 0.030593 Y(6) (Angs) 0.024491 0.026670 Z(6) (Angs) 0.026269 0.026753 X(7) (Angs) 0.085258 0.086768 Y(7) (Angs) 0.117553 0.120613 Z(7) (Angs) 0.142028 0.154186 X(8) (Angs) 0.085258 0.086768 Y(8) (Angs) 0.117553 0.120613 Z(8) (Angs) 0.142028 0.154186 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.000000 0.000000 0.000000 Y(1) (Angs) 0.787756 0.793803 0.794337 Z(1) (Angs) -0.938438 -0.939998 -0.939272 X(2) (Angs) -0.000000 0.000000 0.000000 Y(2) (Angs) 0.000000 0.000000 0.000000 Z(2) (Angs) 0.299621 0.300888 0.300815 X(3) (Angs) -0.000000 0.000000 0.000000 Y(3) (Angs) -0.787756 -0.793803 -0.794337 Z(3) (Angs) -0.938438 -0.939998 -0.939272 X(4) (Angs) 0.913600 0.914487 0.912501 Y(4) (Angs) -1.289368 -1.298608 -1.298489 Z(4) (Angs) -1.238816 -1.241529 -1.240986 X(5) (Angs) -0.913600 -0.914487 -0.912501 Y(5) (Angs) -1.289368 -1.298608 -1.298489 Z(5) (Angs) -1.238816 -1.241529 -1.240986 X(6) (Angs) -0.000000 -0.000000 -0.000000 Y(6) (Angs) -0.000000 0.000000 0.000000 Z(6) (Angs) 1.495545 1.497617 1.496447 X(7) (Angs) -0.913600 -0.914487 -0.912501 Y(7) (Angs) 1.289368 1.298608 1.298489 Z(7) (Angs) -1.238816 -1.241529 -1.240986 X(8) (Angs) 0.913600 0.914487 0.912501 Y(8) (Angs) 1.289368 1.298608 1.298489 Z(8) (Angs) -1.238816 -1.241529 -1.240986 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.467430 0.000000 3 C 1.575512 1.467430 0.000000 4 H 2.288959 2.205430 1.084668 0.000000 5 H 2.288959 2.205430 1.084668 1.827199 0.000000 6 O 2.558287 1.195924 2.558287 3.158142 3.158142 7 H 1.084668 2.205430 2.288959 3.160465 2.578736 8 H 1.084668 2.205430 2.288959 2.578736 3.160465 6 7 8 6 O 0.000000 7 H 3.158142 0.000000 8 H 3.158142 1.827199 0.000000 Interatomic angles: C1-C2-C3= 64.9358 C1-C2-H4= 74.0567 C1-C3-H4=117.5458 C2-C3-H4=118.8098 C1-C2-H5= 74.0567 C1-C3-H5=117.5458 C2-C3-H5=118.8098 C1-H4-H5= 66.476 C2-H4-H5= 65.5279 H4-C3-H5=114.7643 C1-C2-O6=147.5321 C3-C1-O6= 72.0659 C3-C2-O6=147.5321 H4-C1-O6= 81.1079 H4-C2-O6=134.2322 H4-C3-O6=113.946 H5-C1-O6= 81.1079 H5-C2-O6=134.2322 H5-C3-O6=113.946 C2-C1-H7=118.8098 C3-C1-H7=117.5458 C3-C2-H7= 74.0567 H4-C1-H7=136.0133 H4-C2-H7= 91.5356 H4-C3-H7=136.0133 H5-C1-H7= 92.7015 H5-C2-H7= 71.5542 H5-C3-H7= 92.7015 H4-H5-H7= 90. O6-C1-H7=113.946 O6-C2-H7=134.2322 O6-C3-H7= 81.1079 C2-C1-H8=118.8098 C3-C1-H8=117.5458 C3-C2-H8= 74.0567 H4-C1-H8= 92.7015 H4-C2-H8= 71.5542 H4-C3-H8= 92.7015 H5-C1-H8=136.0133 H5-C2-H8= 91.5356 H5-C3-H8=136.0133 H5-H4-H8= 90. O6-C1-H8=113.946 O6-C2-H8=134.2322 O6-C3-H8= 81.1079 H7-C1-H8=114.7643 C2-H7-H8= 65.5279 C3-H7-H8= 66.476 H4-H8-H7= 90. H5-H7-H8= 90. Dihedral angles: H4-C3-C2-C1= 106. H5-C3-C2-C1=-106. H5-H4-C2-C1= -82.53 H5-C3-H4-C1= 144.59 H5-C3-H4-C2=-149.25 O6-C2-C3-C1= 180. O6-C2-H4-C1=-161.17 O6-C1-C3-H4=-108.2 O6-C2-C3-H4= -74. O6-C2-H5-C1= 161.17 O6-C1-C3-H5= 108.2 O6-C2-C3-H5= 74. O6-C1-H5-H4= -86.09 O6-C2-H5-H4=-116.3 O6-C3-H5-H4=-133.94 H7-C1-C2-C3= 106. H7-C1-C2-H4= 131.52 H7-C1-C3-H4= 143.6 H7-C2-C3-H4= 131.52 H7-C1-C2-H5= 80.48 H7-C1-C3-H5= 0. H7-C2-C3-H5= -80.48 H7-C1-H5-H4= 160.08 H7-C2-H5-H4= 109.15 H7-C3-H5-H4= 144.59 H7-C1-C2-O6= -74. H7-C1-C3-O6=-108.2 H7-C2-O6-C3= 144.68 H8-C1-C2-C3=-106. H8-C1-C2-H4= -80.48 H8-C1-C3-H4= 0. H8-C2-C3-H4= 80.48 H8-C1-C2-H5=-131.52 H8-C1-C3-H5=-143.6 H8-C2-C3-H5=-131.52 H8-C1-H5-H4= 29.34 H8-C2-H5-H4= 63.7 H8-C3-H5-H4= 123.55 H8-C1-C2-O6= 74. H8-C1-C3-O6= 108.2 H8-C2-O6-C3=-144.68 H8-C1-H7-C2=-149.25 H8-C1-H7-C3= 144.59 H8-H7-C2-C3= -82.53 H8-H7-C2-H4= -63.7 H8-H7-C3-H4= -29.34 H8-C1-H7-H5= 144.59 H8-H7-C2-H5=-109.15 H8-H7-C3-H5=-160.08 H8-H7-H5-H4= 0. H8-H7-C2-O6= 116.3 H8-H7-C3-O6= 86.09 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.473065 0.000000 3 C 1.587605 1.473065 0.000000 4 H 2.303344 2.213983 1.087215 0.000000 5 H 2.303344 2.213983 1.087215 1.828975 0.000000 6 O 2.563609 1.196729 2.563609 3.166322 3.166322 7 H 1.087215 2.213983 2.303344 3.176584 2.597217 8 H 1.087215 2.213983 2.303344 2.597217 3.176584 6 7 8 6 O 0.000000 7 H 3.166322 0.000000 8 H 3.166322 1.828975 0.000000 Interatomic angles: C1-C2-C3= 65.2146 C1-C2-H4= 74.289 C1-C3-H4=117.6656 C2-C3-H4=118.9362 C1-C2-H5= 74.289 C1-C3-H5=117.6656 C2-C3-H5=118.9362 C1-H5-H4= 66.6076 C2-H5-H4= 65.6034 H4-C3-H5=114.5189 C1-C2-O6=147.3927 C3-C1-O6= 71.9623 C3-C2-O6=147.3927 H4-C1-O6= 80.9782 H4-C2-O6=134.1605 H4-C3-O6=114.0468 H5-C1-O6= 80.9782 H5-C2-O6=134.1605 H5-C3-O6=114.0468 C2-C1-H7=118.9362 C3-C1-H7=117.6656 C3-C2-H7= 74.289 H4-C1-H7=136.0077 H4-C2-H7= 91.679 H4-C3-H7=136.0077 H5-C1-H7= 92.954 H5-C2-H7= 71.8249 H5-C3-H7= 92.954 H4-H5-H7= 90. O6-C1-H7=114.0468 O6-C2-H7=134.1605 O6-C3-H7= 80.9782 C2-C1-H8=118.9362 C3-C1-H8=117.6656 C3-C2-H8= 74.289 H4-C1-H8= 92.954 H4-C2-H8= 71.8249 H4-C3-H8= 92.954 H5-C1-H8=136.0077 H5-C2-H8= 91.679 H5-C3-H8=136.0077 H5-H4-H8= 90. O6-C1-H8=114.0468 O6-C2-H8=134.1605 O6-C3-H8= 80.9782 H7-C1-H8=114.5189 C2-H7-H8= 65.6034 C3-H7-H8= 66.6076 H4-H8-H7= 90. H5-H7-H8= 90. Dihedral angles: H4-C3-C2-C1= 106.03 H5-C3-C2-C1=-106.03 H4-H5-C2-C1= 82.67 H5-C3-H4-C1= 144.62 H5-C3-H4-C2=-149.3 O6-C2-C3-C1= 180. O6-C2-H4-C1=-161.2 O6-C1-C3-H4=-108.25 O6-C2-C3-H4= -73.97 O6-C2-H5-C1= 161.2 O6-C1-C3-H5= 108.25 O6-C2-C3-H5= 73.97 O6-C1-H5-H4= -86.06 O6-C2-H5-H4=-116.13 O6-C3-H5-H4=-133.94 H7-C1-C2-C3= 106.03 H7-C1-C2-H4= 131.44 H7-C1-C3-H4= 143.5 H7-C2-C3-H4= 131.44 H7-C1-C2-H5= 80.62 H7-C1-C3-H5= 0. H7-C2-C3-H5= -80.62 H7-C1-H5-H4= 160.05 H7-C2-H5-H4= 109.18 H7-C3-H5-H4= 144.62 H7-C1-C2-O6= -73.97 H7-C1-O6-C3= 112.92 H7-C2-O6-C3= 144.85 H8-C1-C2-C3=-106.03 H8-C1-C2-H4= -80.62 H8-C1-C3-H4= 0. H8-C2-C3-H4= 80.62 H8-C1-C2-H5=-131.44 H8-C1-C3-H5=-143.5 H8-C2-C3-H5=-131.44 H8-C1-H5-H4= 29.38 H8-C2-H5-H4= 63.87 H8-C3-H5-H4= 123.64 H8-C1-C2-O6= 73.97 H8-C1-O6-C3=-112.92 H8-C2-O6-C3=-144.85 H8-C1-H7-C2=-149.3 H8-C1-H7-C3= 144.62 H8-H7-C2-C3= -82.67 H8-H7-C2-H4= -63.87 H8-H7-C3-H4= -29.38 H8-C1-H7-H5= 144.62 H8-H7-C2-H5=-109.18 H8-H7-C3-H5=-160.05 H8-H7-H5-H4= 0. H8-H7-C2-O6= 116.13 H8-H7-C3-O6= 86.06 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.472680 0.000000 3 C 1.588674 1.472680 0.000000 4 H 2.302956 2.212663 1.085291 0.000000 5 H 2.302956 2.212663 1.085291 1.825001 0.000000 6 O 2.561972 1.195633 2.561972 3.164217 3.164217 7 H 1.085291 2.212663 2.302956 3.174102 2.596977 8 H 1.085291 2.212663 2.302956 2.596978 3.174102 6 7 8 6 O 0.000000 7 H 3.164217 0.000000 8 H 3.164217 1.825001 0.000000 Interatomic angles: C1-C2-C3= 65.2831 C1-C2-H4= 74.3226 C1-C3-H4=117.6799 C2-C3-H4=118.9899 C1-C2-H5= 74.3226 C1-C3-H5=117.6799 C2-C3-H5=118.9899 C1-H5-H4= 66.6573 C2-H5-H4= 65.6444 H4-C3-H5=114.447 C1-C2-O6=147.3584 C3-C1-O6= 71.9378 C3-C2-O6=147.3584 H4-C1-O6= 80.9554 H4-C2-O6=134.1714 H4-C3-O6=114.1 H5-C1-O6= 80.9554 H5-C2-O6=134.1714 H5-C3-O6=114.1 C2-C1-H7=118.9899 C3-C1-H7=117.6799 C3-C2-H7= 74.3226 H4-C1-H7=135.9613 H4-C2-H7= 91.6571 H4-C3-H7=135.9613 H5-C1-H7= 93.0139 H5-C2-H7= 71.8668 H5-C3-H7= 93.0139 H4-H5-H7= 90. O6-C1-H7=114.1 O6-C2-H7=134.1714 O6-C3-H7= 80.9554 C2-C1-H8=118.9899 C3-C1-H8=117.6799 C3-C2-H8= 74.3226 H4-C1-H8= 93.0139 H4-C2-H8= 71.8668 H4-C3-H8= 93.0139 H5-C1-H8=135.9613 H5-C2-H8= 91.6571 H5-C3-H8=135.9613 H5-H4-H8= 90. O6-C1-H8=114.1 O6-C2-H8=134.1714 O6-C3-H8= 80.9554 H7-C1-H8=114.447 C2-H7-H8= 65.6444 C3-H7-H8= 66.6573 H4-H8-H7= 90. H5-H7-H8= 90. Dihedral angles: H4-C3-C2-C1= 106.01 H5-C3-C2-C1=-106.01 H4-H5-C2-C1= 82.7 H5-C3-H4-C1= 144.56 H5-C3-H4-C2=-149.38 O6-C2-C3-C1= 180. O6-C2-H4-C1=-161.21 O6-C1-C3-H4=-108.3 O6-C2-C3-H4= -73.99 O6-C2-H5-C1= 161.21 O6-C1-C3-H5= 108.3 O6-C2-C3-H5= 73.99 O6-C1-H5-H4= -86.06 O6-C2-H5-H4=-116.09 O6-C3-H5-H4=-134.01 H7-C1-C2-C3= 106.01 H7-C1-C2-H4= 131.37 H7-C1-C3-H4= 143.41 H7-C2-C3-H4= 131.37 H7-C1-C2-H5= 80.65 H7-C1-C3-H5= 0. H7-C2-C3-H5= -80.65 H7-C1-H5-H4= 160.01 H7-C2-H5-H4= 109.15 H7-C3-H5-H4= 144.56 H7-C1-C2-O6= -73.99 H7-C1-O6-C3= 112.92 H7-C2-O6-C3= 144.9 H8-C1-C2-C3=-106.01 H8-C1-C2-H4= -80.65 H8-C1-C3-H4= 0. H8-C2-C3-H4= 80.65 H8-C1-C2-H5=-131.37 H8-C1-C3-H5=-143.41 H8-C2-C3-H5=-131.37 H8-C1-H5-H4= 29.42 H8-C2-H5-H4= 63.91 H8-C3-H5-H4= 123.59 H8-C1-C2-O6= 73.99 H8-C1-O6-C3=-112.92 H8-C2-O6-C3=-144.9 H8-C1-H7-C2=-149.38 H8-C1-H7-C3= 144.56 H8-H7-C2-C3= -82.7 H8-H7-C2-H4= -63.91 H8-H7-C3-H4= -29.42 H8-C1-H7-H5= 144.56 H8-H7-C2-H5=-109.15 H8-H7-C3-H5=-160.01 H8-H7-H5-H4= 0. H8-H7-C2-O6= 116.09 H8-H7-C3-O6= 86.06 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= -0.0000 Z= -3.0490 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0000 Y= -0.0000 Z= -3.0294 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.0008 Y= -0.0001 Z= -3.0350 ================================================== 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 ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 2 17 17 10.974 -188.956 3767.751 2 16 17 -100.211 105.340 1.912 3 12 12 29.486 -86.485 8.525 3 6 6 15.500 33.241 1.281 3 17 18 -19.226 27.815 1.316 5 18 18 -0.240 -33.869 373724.568 5 12 13 -2.469 54.423 9105.405 17 9 13 -1.691 53.285 26042.389 8 Active Fermi resonances over 8 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 14 14 0.24162 -54.913 3 3 15 15 33.63933 -13.837 6 6 12 12 13.98572 12.135 10 10 7 7 26.13001 -63.219 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 4 5 41.26739 10.364 1 Active 1-1 Darling-Dennison resonances over 1 ================================================== 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 0.000000D+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 0.212863D-02 0.297486D-02 0.126318D+01 0.146999D+00 0.367004D+00 8 0.121833D+01 0.103777D-03 0.811173D-01 0.648799D-01 0.939134D-01 9 0.596680D+00 0.217426D-03 0.365084D-01 0.169424D-02 0.105470D+00 10 0.262904D-03 0.316747D-02 0.184226D+00 0.517560D-01 0.390505D+00 11 0.381053D+00 0.155170D+00 0.481727D-01 0.286093D-01 0.833442D-02 12 0.142700D-01 0.159689D-01 0.303445D-01 0.102361D-01 0.656866D-01 13 0.631418D+00 0.104016D+01 0.595114D-01 0.531157D-02 0.572646D-02 14 0.138122D-05 0.269654D-03 0.210591D-04 0.322049D-01 0.168977D+00 15 0.586554D-03 0.372069D-05 0.134716D-02 0.486902D-01 0.229788D+00 16 0.142439D+00 0.149287D-01 0.212969D+00 0.471640D-02 0.126971D-01 17 0.464000D-01 0.266907D+00 0.516641D-01 0.132985D-02 0.240624D-02 18 0.142750D-01 0.315531D+00 0.374325D-01 0.510130D-01 0.288806D-01 6 7 8 9 10 6 0.000000D+00 7 0.118415D-03 0.000000D+00 8 0.474629D-01 0.000000D+00 0.000000D+00 9 0.123732D-01 0.000000D+00 0.000000D+00 0.000000D+00 10 0.180576D-01 0.621808D-05 0.101829D+00 0.917193D-01 0.000000D+00 11 0.444640D-01 0.632272D-01 0.130880D+00 0.163624D-01 0.000000D+00 12 0.325746D-02 0.579725D-01 0.640648D-01 0.222419D+00 0.000000D+00 13 0.340125D-02 0.189625D+00 0.105937D+00 0.516203D-01 0.000000D+00 14 0.397127D-02 0.186205D-03 0.697838D-01 0.854510D+00 0.196220D-02 15 0.101918D-01 0.155734D+00 0.556459D-01 0.672075D-01 0.139361D+01 16 0.773385D-01 0.374514D+00 0.632419D-01 0.700892D-01 0.225059D+00 17 0.107376D+00 0.876006D-01 0.286240D-03 0.609215D-02 0.125492D+00 18 0.155633D+00 0.431045D-01 0.304519D-01 0.209264D-02 0.352479D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.309156D-01 0.278176D+01 0.952660D-01 0.000000D+00 15 0.254053D-01 0.367038D-01 0.139966D+00 0.000000D+00 0.000000D+00 16 0.146052D-01 0.996973D-01 0.140749D+00 0.000000D+00 0.000000D+00 17 0.484906D+00 0.194238D-02 0.761757D+00 0.000000D+00 0.000000D+00 18 0.698442D-01 0.327160D-01 0.319112D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.301081D+02 2 0.121493D+00 -0.199307D+02 3 0.261303D+02 -0.141858D+01 -0.504812D+01 4 0.779291D+01 -0.934458D+01 -0.288701D+01 -0.304802D+01 5 0.408991D+02 -0.558636D+00 -0.910935D+01 -0.120997D+02 -0.130773D+02 6 0.148552D+01 -0.371699D+01 -0.202438D+01 -0.140294D+02 -0.127677D+02 7 -0.127238D+03 0.441631D+00 0.226097D+02 0.803115D+01 0.410338D+02 8 0.257059D+02 -0.457093D+00 -0.911292D+01 -0.688795D+01 -0.243828D+02 9 0.584991D+02 0.202075D+01 -0.189240D+02 -0.389395D+01 -0.267197D+02 10 -0.125700D+03 0.556658D+00 0.237530D+02 0.811460D+01 0.405485D+02 11 0.179459D+02 0.137009D+01 -0.536583D+01 -0.342712D+01 -0.135754D+02 12 0.612415D+02 -0.809484D-01 -0.305336D+02 -0.849526D+01 -0.284916D+02 13 0.557486D+02 0.231042D+02 -0.487208D+01 -0.378758D+01 -0.509592D+02 14 -0.119901D+03 0.355215D+00 0.252832D+02 0.734516D+01 0.397687D+02 15 0.243434D+02 -0.656376D+00 -0.186828D+02 -0.194982D+01 -0.876729D+01 16 0.339086D+02 -0.566102D+01 -0.771394D+01 -0.122407D+02 -0.329990D+02 17 0.769124D+01 0.271829D+01 -0.143567D+01 -0.773637D+01 -0.714562D+01 18 0.397931D+01 0.458897D+01 -0.503349D+00 -0.543486D+00 -0.102181D+01 6 7 8 9 10 6 -0.259673D+01 7 0.257014D+01 -0.344370D+02 8 -0.535782D+01 0.294276D+02 -0.589067D+01 9 0.111578D+01 0.607349D+02 -0.111237D+02 -0.258387D+02 10 0.221075D+01 -0.136375D+03 0.283251D+02 0.598578D+02 -0.340740D+02 11 -0.575334D+00 0.195015D+02 -0.480708D+01 -0.276644D+02 0.196990D+02 12 -0.584434D+01 0.612342D+02 -0.374683D+02 -0.383388D+02 0.612607D+02 13 0.138904D+02 0.576185D+02 -0.230481D+02 -0.748608D+02 0.574047D+02 14 0.149696D+01 -0.125991D+03 0.270748D+02 0.584182D+02 -0.125970D+03 15 -0.135877D+01 0.239147D+02 -0.123589D+02 -0.235861D+02 0.219937D+02 16 -0.570120D+01 0.343188D+02 -0.158595D+02 -0.278142D+02 0.336882D+02 17 -0.338118D+01 0.773972D+01 -0.475491D+01 -0.914483D+01 0.788070D+01 18 0.212547D+01 0.422249D+01 -0.178486D+01 -0.566476D+01 0.432992D+01 11 12 13 14 15 11 -0.243515D+01 12 -0.975722D+01 -0.241498D+02 13 -0.297992D+02 -0.361565D+02 -0.343265D+02 14 0.182848D+02 0.566799D+02 0.560110D+02 -0.299734D+02 15 -0.768587D+01 -0.315787D+02 -0.837220D+01 0.249721D+02 -0.446794D+01 16 -0.124851D+02 -0.200778D+02 -0.347109D+02 0.345123D+02 -0.632867D+01 17 -0.401467D+01 -0.652396D+01 -0.910831D+01 0.763092D+01 -0.136647D+01 18 -0.166898D+01 -0.841585D+00 -0.540739D+01 0.399748D+01 -0.977365D+00 16 17 18 16 -0.838997D+01 17 -0.144356D+02 -0.527709D+01 18 -0.632497D+01 -0.445383D+01 -0.132118D+01 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.162134D+02 2 -0.346132D+00 0.105060D+02 3 -0.276068D+02 0.291315D+00 0.147243D+01 4 -0.785052D+01 0.461002D+01 0.180757D+01 0.180496D+01 5 -0.393278D+02 -0.590270D+00 0.393177D+01 0.949548D+01 0.872810D+01 6 -0.108207D+01 0.937500D+00 0.139091D+01 0.547326D+01 0.502034D+01 7 0.693092D+02 -0.523003D+00 -0.341055D+02 -0.879244D+01 -0.430534D+02 8 -0.316236D+02 -0.461687D+00 0.564682D+01 0.333208D+01 0.154085D+02 9 -0.659351D+02 -0.180875D+01 0.267032D+02 0.416318D+01 0.253722D+02 10 0.689612D+02 -0.487877D+00 -0.339259D+02 -0.876192D+01 -0.428066D+02 11 -0.228562D+02 -0.471990D+01 0.468002D+01 0.912488D+00 0.104835D+02 12 -0.626612D+02 -0.933330D+00 0.297629D+02 0.985688D+01 0.264741D+02 13 -0.553951D+02 -0.288614D+02 0.799893D+01 0.466192D+01 0.469577D+02 14 0.648121D+02 -0.343401D+00 -0.276332D+02 -0.791178D+01 -0.391237D+02 15 -0.282030D+02 -0.331770D+00 0.461677D+01 0.895432D+00 0.379142D+01 16 -0.336723D+02 0.930769D+00 0.247979D+01 0.778117D+01 0.251771D+02 17 -0.101600D+02 -0.365942D+01 0.343251D+00 0.314448D+01 0.522730D+01 18 -0.449715D+01 -0.109322D+02 -0.228488D+00 -0.248781D+00 0.332787D+01 6 7 8 9 10 6 0.867927D+00 7 -0.161750D+01 0.182470D+02 8 -0.286086D+00 -0.327773D+02 0.369060D+01 9 0.193505D+00 -0.678737D+02 0.118590D+02 0.292588D+02 10 -0.141881D+01 0.724809D+02 -0.327425D+02 -0.674971D+02 0.179963D+02 11 -0.111331D+01 -0.239981D+02 0.424637D+01 0.210095D+02 -0.237325D+02 12 0.299316D+01 -0.641982D+02 0.307408D+02 0.430556D+02 -0.628486D+02 13 0.000000D+00 -0.563322D+02 0.221297D+02 0.763470D+02 -0.559292D+02 14 -0.129604D+01 0.695134D+02 -0.319542D+02 -0.654819D+02 0.689481D+02 15 0.525955D+00 -0.347706D+02 0.656616D+01 0.242561D+02 -0.344090D+02 16 0.128481D+01 -0.370841D+02 0.115784D+02 0.318655D+02 -0.362850D+02 17 0.209837D+01 -0.110250D+02 0.429725D+01 0.365512D+01 -0.110318D+02 18 -0.228262D+01 -0.480022D+01 0.642567D+00 0.395687D+01 -0.486302D+01 11 12 13 14 15 11 0.161945D+01 12 0.813439D+01 0.270557D+02 13 0.250463D+02 0.408138D+02 0.319900D+02 14 -0.231064D+02 -0.617806D+02 -0.553589D+02 0.162276D+02 15 0.433107D+01 0.293080D+02 0.691578D+01 -0.279337D+02 0.159873D+01 16 0.916019D+01 0.172048D+02 0.371606D+02 -0.332928D+02 0.358935D+01 17 0.332592D+00 0.647496D+01 0.112351D+02 -0.101000D+02 0.630966D+00 18 0.608271D+00 0.206656D+01 0.854273D+01 -0.447078D+01 -0.502889D-01 16 17 18 16 0.465283D+01 17 0.865592D+01 -0.715950D+00 18 0.453912D+01 0.412921D+01 0.981629D+00 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.138946D+02 2 -0.224639D+00 -0.942471D+01 3 -0.147651D+01 -0.112726D+01 -0.357570D+01 4 -0.576088D-01 -0.473456D+01 -0.107944D+01 -0.124306D+01 5 0.157133D+01 -0.114891D+01 -0.517758D+01 -0.260421D+01 -0.434920D+01 6 0.403448D+00 -0.277949D+01 -0.633476D+00 -0.855618D+01 -0.774736D+01 7 -0.579269D+02 -0.783970D-01 -0.102326D+02 -0.614291D+00 -0.165258D+01 8 -0.469937D+01 -0.918676D+00 -0.338499D+01 -0.349100D+01 -0.888043D+01 9 -0.683931D+01 0.212220D+00 0.781574D+01 0.270921D+00 -0.124205D+01 10 -0.567385D+02 0.719493D-01 -0.998866D+01 -0.595562D+00 -0.186761D+01 11 -0.452928D+01 -0.319464D+01 -0.637639D+00 -0.248602D+01 -0.308352D+01 12 -0.140549D+01 -0.998310D+00 -0.740383D+00 0.137186D+01 -0.195180D+01 13 0.984916D+00 -0.471706D+01 0.318636D+01 0.879651D+00 -0.399576D+01 14 -0.550890D+02 0.120839D-01 -0.235003D+01 -0.534417D+00 0.814032D+00 15 -0.385904D+01 -0.988143D+00 -0.140647D+02 -0.100570D+01 -0.474608D+01 16 0.378711D+00 -0.471533D+01 -0.502118D+01 -0.445485D+01 -0.780921D+01 17 -0.242240D+01 -0.674228D+00 -0.104075D+01 -0.459056D+01 -0.191592D+01 18 -0.503566D+00 -0.602768D+01 -0.694405D+00 -0.741255D+00 0.233494D+01 6 7 8 9 10 6 -0.172881D+01 7 0.952755D+00 -0.161900D+02 8 -0.559644D+01 -0.334966D+01 -0.220007D+01 9 0.132165D+01 -0.713880D+01 0.735240D+00 0.342009D+01 10 0.809996D+00 -0.638939D+02 -0.431558D+01 -0.754757D+01 -0.160776D+02 11 -0.164418D+01 -0.443339D+01 -0.429833D+00 -0.663856D+01 -0.403341D+01 12 -0.284792D+01 -0.290600D+01 -0.666341D+01 0.493925D+01 -0.158792D+01 13 0.138938D+02 0.147588D+01 -0.812416D+00 0.153783D+01 0.147556D+01 14 0.204891D+00 -0.564770D+02 -0.480960D+01 -0.620917D+01 -0.570202D+02 15 -0.822621D+00 -0.107002D+02 -0.573705D+01 0.737137D+00 -0.110217D+02 16 -0.433905D+01 -0.239082D+01 -0.421791D+01 0.412137D+01 -0.237180D+01 17 -0.117543D+01 -0.319770D+01 -0.457369D+00 -0.548362D+01 -0.302563D+01 18 -0.151543D-02 -0.534619D+00 -0.111184D+01 -0.170581D+01 -0.497847D+00 11 12 13 14 15 11 -0.815693D+00 12 -0.162283D+01 0.290597D+01 13 -0.475288D+01 0.465721D+01 -0.233656D+01 14 -0.479066D+01 -0.231899D+01 0.747348D+00 -0.137457D+02 15 -0.332940D+01 -0.223396D+01 -0.131646D+01 -0.296161D+01 -0.286921D+01 16 -0.331026D+01 -0.277326D+01 0.259046D+01 0.121957D+01 -0.273932D+01 17 -0.319717D+01 -0.470637D-01 0.288859D+01 -0.246910D+01 -0.735506D+00 18 -0.990866D+00 0.125769D+01 0.345446D+01 -0.473303D+00 -0.102765D+01 16 17 18 16 -0.373714D+01 17 -0.577970D+01 -0.599304D+01 18 -0.178585D+01 -0.324626D+00 -0.339554D+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> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 2-2 | 12(2) | | 6(2) | 0.14070D+04 | 0.60673D+01 | 0.13905D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 9(1) 13(1) | 0.92187D+03 | 0.18839D+02 | 0.95661D+03 -- -- -- -- -- -- 1-2 | 5(1) | | 18(2) | 0.97340D+03 | -0.84672D+01 | 0.99548D+03 -- -- -- -- -- -- 1-2 | 5(1) | | 12(1) 13(1) | 0.97340D+03 | 0.19242D+02 | 0.10181D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.97340D+03 | 0.51822D+01 | 0.10289D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 3(2) | 0.27524D+04 | -0.69184D+01 | 0.28017D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 12(2) | 0.14044D+04 | -0.21621D+02 | 0.14070D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 6(2) | 0.14044D+04 | 0.83103D+01 | 0.13905D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 17(1) 18(1) | 0.14044D+04 | 0.98339D+01 | 0.14196D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 17(2) | 0.18775D+04 | -0.47239D+02 | 0.18318D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 16(1) 17(1) | 0.18775D+04 | 0.37243D+02 | 0.19488D+04 -- -- -- -- -- -- 2-2 | 14(2) | | 1(2) | 0.59424D+04 | -0.27457D+02 | 0.59419D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 10(2) | 0.60518D+04 | -0.31610D+02 | 0.60796D+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 |13(1);12(1)> has overlap of 75.9% with state 25 State |6(2)> has overlap of 67.5% with state 33 State |18(1);17(1)> has overlap of 67.3% with state 35 State |17(2)> has overlap of 66.7% with state 39 State |17(1);16(1)> has overlap of 77.7% with state 60 State |14(2)> has overlap of 50.5% with state 138 State |1(2)> has overlap of 50.5% with state 154 State |7(2)> has overlap of 70.1% with state 171 State |10(2)> has overlap of 70.1% with state 189 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |3(1)> has overlap of 37.6% with state 13 State |2(1)> has overlap of 48.8% with state 14 State |12(2)> has overlap of 30.5% with state 28 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 1877.476 1891.070 3(1) 1404.429 1375.732 4(1) 1028.923 1030.057 5(1) 973.404 963.889 17(1) 921.873 913.618 1(2) 5941.858 5914.689 3(2) 2801.706 2802.659 6(2) 1390.474 1397.217 7(2) 6051.849 6031.205 10(2) 6079.603 6100.248 12(2) 1406.983 1431.650 14(2) 5942.437 5969.606 15(2) 2752.401 2751.449 17(2) 1831.761 1799.348 18(2) 995.482 997.176 13(1) 9(1) 956.612 964.866 13(1) 12(1) 1018.072 1024.760 17(1) 16(1) 1948.789 1967.608 18(1) 17(1) 1419.629 1416.915 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.28038 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -2.90142 ; Kcal/mol = -0.008 ; KJ/mol = -0.035 Anharmonic : cm-1 = 28.45348 ; Kcal/mol = 0.081 ; KJ/mol = 0.340 Total X0 : cm-1 = 25.27168 ; Kcal/mol = 0.072 ; KJ/mol = 0.302 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 13285.43333 ; Kcal/mol = 37.985 ; KJ/mol = 158.929 Anharmonic Pot.: cm-1 = -160.43487 ; Kcal/mol = -0.459 ; KJ/mol = -1.919 Watson+Coriolis: cm-1 = 1.58649 ; Kcal/mol = 0.005 ; KJ/mol = 0.019 Total Anharm : cm-1 = 13126.58495 ; Kcal/mol = 37.531 ; KJ/mol = 157.029 ================================================== 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. Reference Data -------------- E(harm) E(anharm) Aa(z) Ba(y) Ca(x) Equilibrium Geometry 0.675383 0.249596 0.196543 Ground State 13285.433 13126.585 0.667539 0.249033 0.195415 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(z) Ba(y) Ca(x) 1(1) active 3108.829 2984.823 0.666647 0.248824 0.195321 L 2(1) active 1912.341 1891.070 0.666861 0.247613 0.194490 L 3(1) active 1434.904 1375.732 0.666636 0.249136 0.195646 4(1) active 1047.921 1030.057 0.664869 0.248530 0.195069 5(1) active 1006.654 963.889 0.664043 0.249574 0.195194 6(1) active 709.702 696.966 0.664111 0.249463 0.195224 7(1) active 3186.044 3042.115 0.667172 0.248797 0.195284 8(1) active 1161.047 1127.577 0.666118 0.249615 0.196415 9(1) active 645.961 642.244 0.669112 0.248678 0.193883 10(1) active 3199.109 3055.879 0.666948 0.248829 0.195284 11(1) active 1106.440 1078.257 0.672456 0.249122 0.194450 12(1) active 702.709 700.585 0.664841 0.249321 0.196891 13(1) active 306.414 312.829 0.663325 0.249982 0.195976 14(1) active 3108.708 2984.964 0.666615 0.248816 0.195321 15(1) active 1418.084 1379.070 0.666642 0.249216 0.195697 16(1) active 1061.869 1032.695 0.667071 0.248500 0.195127 17(1) active 950.683 913.618 0.665194 0.248269 0.194955 18(1) active 503.447 498.081 0.671347 0.249195 0.194980 Overtones --------- Mode(n) E(harm) E(anharm) Aa(z) Ba(y) Ca(x) H 1(2) 6217.658 5914.689 0.665755 0.248614 0.195226 2(2) 3824.682 3736.103 0.666184 0.246192 0.193566 3(2) 2869.808 2802.659 0.665732 0.249238 0.195877 4(2) 2095.842 2055.361 0.662200 0.248026 0.194723 5(2) 2013.307 1938.109 0.660548 0.250114 0.194972 H 6(2) 1419.404 1397.217 0.660684 0.249893 0.195033 H 7(2) 6372.087 6031.205 0.666806 0.248561 0.195154 8(2) 2322.095 2250.754 0.664697 0.250197 0.197415 9(2) 1291.922 1291.329 0.670686 0.248322 0.192351 H 10(2) 6398.217 6100.248 0.666357 0.248624 0.195154 11(2) 2212.881 2154.882 0.677373 0.249211 0.193485 L 12(2) 1405.418 1431.650 0.662144 0.249608 0.198368 13(2) 612.827 620.985 0.659112 0.250930 0.196537 H 14(2) 6217.417 5969.606 0.665692 0.248598 0.195228 15(2) 2836.169 2751.449 0.665744 0.249398 0.195979 16(2) 2123.738 2057.916 0.666603 0.247967 0.194839 H 17(2) 1901.367 1799.348 0.662849 0.247505 0.194496 18(2) 1006.893 997.176 0.675156 0.249356 0.194545 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(z) Ba(y) Ca(x) 2(1) 1(1) 5021.170 4862.075 0.665970 0.247403 0.194396 3(1) 1(1) 4543.733 4387.776 0.665744 0.248926 0.195552 3(1) 2(1) 3347.245 3280.778 0.665958 0.247715 0.194722 4(1) 1(1) 4156.750 4013.689 0.663978 0.248320 0.194975 4(1) 2(1) 2960.262 2901.665 0.664192 0.247109 0.194145 4(1) 3(1) 2482.825 2432.273 0.663966 0.248632 0.195300 5(1) 1(1) 4115.483 3959.799 0.663152 0.249364 0.195099 5(1) 2(1) 2918.995 2849.731 0.663366 0.248153 0.194269 5(1) 3(1) 2441.558 2372.655 0.663140 0.249676 0.195425 5(1) 4(1) 2054.575 1999.723 0.661374 0.249070 0.194848 6(1) 1(1) 3818.531 3682.193 0.663219 0.249254 0.195130 6(1) 2(1) 2622.043 2571.663 0.663434 0.248043 0.194300 6(1) 3(1) 2144.606 2100.761 0.663208 0.249565 0.195455 6(1) 4(1) 1757.623 1717.333 0.661442 0.248960 0.194878 6(1) 5(1) 1716.356 1662.622 0.660616 0.250004 0.195003 7(1) 1(1) 6294.873 5969.011 0.666281 0.248587 0.195190 7(1) 2(1) 5098.385 4919.512 0.666495 0.247376 0.194360 7(1) 3(1) 4620.948 4436.311 0.666269 0.248899 0.195516 7(1) 4(1) 4233.965 4070.424 0.664503 0.248293 0.194938 7(1) 5(1) 4192.697 4013.866 0.663677 0.249337 0.195063 7(1) 6(1) 3895.746 3740.033 0.663745 0.249227 0.195093 8(1) 1(1) 4269.877 4107.701 0.665226 0.249405 0.196320 8(1) 2(1) 3073.389 3004.135 0.665440 0.248195 0.195490 8(1) 3(1) 2595.951 2528.621 0.665214 0.249717 0.196646 8(1) 4(1) 2208.968 2153.009 0.663448 0.249112 0.196069 8(1) 5(1) 2167.701 2092.100 0.662622 0.250155 0.196194 8(1) 6(1) 1870.749 1818.946 0.662690 0.250045 0.196224 8(1) 7(1) 4347.091 4166.342 0.665751 0.249379 0.196284 9(1) 1(1) 3754.790 3620.228 0.668220 0.248468 0.193789 9(1) 2(1) 2558.302 2519.933 0.668435 0.247257 0.192959 9(1) 3(1) 2080.865 2054.489 0.668209 0.248780 0.194114 9(1) 4(1) 1693.882 1671.439 0.666443 0.248174 0.193537 9(1) 5(1) 1652.615 1614.406 0.665617 0.249218 0.193662 9(1) 6(1) 1355.663 1340.532 0.665685 0.249107 0.193692 9(1) 7(1) 3832.005 3677.220 0.668746 0.248441 0.193752 9(1) 8(1) 1807.008 1770.557 0.667691 0.249259 0.194883 10(1) 1(1) 6307.938 5983.964 0.666056 0.248619 0.195190 10(1) 2(1) 5111.450 4933.427 0.666271 0.247408 0.194360 10(1) 3(1) 4634.013 4450.319 0.666045 0.248931 0.195516 10(1) 4(1) 4247.030 4084.207 0.664279 0.248325 0.194939 10(1) 5(1) 4205.762 4027.415 0.663452 0.249369 0.195063 10(1) 6(1) 3908.811 3753.655 0.663520 0.249259 0.195093 10(1) 7(1) 6385.152 6034.100 0.666582 0.248592 0.195154 10(1) 8(1) 4360.156 4179.141 0.665527 0.249410 0.196284 10(1) 9(1) 3845.070 3690.576 0.668521 0.248473 0.193753 11(1) 1(1) 4215.270 4058.551 0.671564 0.248913 0.194356 11(1) 2(1) 3018.782 2952.538 0.671779 0.247702 0.193526 11(1) 3(1) 2541.344 2482.048 0.671553 0.249224 0.194681 11(1) 4(1) 2154.361 2104.694 0.669787 0.248619 0.194104 11(1) 5(1) 2113.094 2048.577 0.668961 0.249663 0.194229 11(1) 6(1) 1816.142 1773.578 0.669028 0.249552 0.194259 11(1) 7(1) 4292.484 4115.938 0.672090 0.248886 0.194319 11(1) 8(1) 2267.488 2205.404 0.671035 0.249704 0.195450 11(1) 9(1) 1752.401 1713.863 0.674029 0.248766 0.192918 11(1) 10(1) 4305.549 4130.102 0.671865 0.248918 0.194320 12(1) 1(1) 3811.538 3684.003 0.663950 0.249111 0.196797 12(1) 2(1) 2615.050 2577.063 0.664164 0.247900 0.195967 12(1) 3(1) 2137.613 2104.274 0.663938 0.249423 0.197123 12(1) 4(1) 1750.630 1730.881 0.662172 0.248817 0.196546 12(1) 5(1) 1709.363 1672.038 0.661346 0.249861 0.196670 12(1) 6(1) 1412.411 1394.703 0.661414 0.249751 0.196700 12(1) 7(1) 3888.753 3739.794 0.664475 0.249084 0.196761 12(1) 8(1) 1863.757 1821.499 0.663420 0.249903 0.197891 12(1) 9(1) 1348.670 1347.769 0.666415 0.248965 0.195359 12(1) 10(1) 3901.818 3754.877 0.664251 0.249116 0.196761 12(1) 11(1) 1809.150 1777.219 0.669759 0.249410 0.195926 13(1) 1(1) 3415.243 3298.638 0.662433 0.249772 0.195882 13(1) 2(1) 2218.755 2185.588 0.662648 0.248561 0.195052 13(1) 3(1) 1741.318 1720.444 0.662422 0.250084 0.196207 13(1) 4(1) 1354.335 1342.632 0.660656 0.249478 0.195630 13(1) 5(1) 1313.067 1282.237 0.659830 0.250522 0.195755 13(1) 6(1) 1016.116 1023.689 0.659898 0.250411 0.195785 13(1) 7(1) 3492.457 3356.420 0.662959 0.249745 0.195845 13(1) 8(1) 1467.461 1439.594 0.661904 0.250563 0.196976 13(1) 9(1) 952.375 964.866 0.664899 0.249626 0.194444 13(1) 10(1) 3505.522 3370.184 0.662734 0.249777 0.195845 13(1) 11(1) 1412.854 1386.333 0.668242 0.250070 0.195011 H 13(1) 12(1) 1009.123 1024.760 0.660628 0.250269 0.197452 14(1) 1(1) 6217.538 5914.699 0.665724 0.248606 0.195227 14(1) 2(1) 5021.050 4862.453 0.665938 0.247395 0.194397 14(1) 3(1) 4543.612 4387.043 0.665712 0.248918 0.195553 14(1) 4(1) 4156.629 4013.353 0.663946 0.248312 0.194976 14(1) 5(1) 4115.362 3959.182 0.663120 0.249356 0.195100 14(1) 6(1) 3818.410 3682.135 0.663188 0.249246 0.195130 14(1) 7(1) 6294.752 5970.602 0.666249 0.248579 0.195191 14(1) 8(1) 4269.756 4107.732 0.665194 0.249397 0.196321 14(1) 9(1) 3754.669 3621.000 0.668189 0.248460 0.193789 14(1) 10(1) 6307.817 5983.823 0.666025 0.248611 0.195191 14(1) 11(1) 4215.149 4058.430 0.671533 0.248905 0.194356 14(1) 12(1) 3811.418 3683.231 0.663918 0.249103 0.196798 14(1) 13(1) 3415.122 3298.541 0.662402 0.249764 0.195882 15(1) 1(1) 4526.914 4360.034 0.665750 0.249006 0.195603 15(1) 2(1) 3330.425 3255.558 0.665964 0.247795 0.194773 15(1) 3(1) 2852.988 2769.434 0.665738 0.249318 0.195928 15(1) 4(1) 2466.005 2406.987 0.663972 0.248712 0.195351 15(1) 5(1) 2424.738 2347.728 0.663146 0.249756 0.195476 15(1) 6(1) 2127.786 2075.213 0.663214 0.249646 0.195506 15(1) 7(1) 4604.128 4410.484 0.666275 0.248979 0.195566 15(1) 8(1) 2579.132 2500.910 0.665221 0.249797 0.196697 15(1) 9(1) 2064.045 2022.051 0.668215 0.248860 0.194165 15(1) 10(1) 4617.193 4423.927 0.666051 0.249011 0.195567 15(1) 11(1) 2524.525 2453.997 0.671559 0.249305 0.194732 15(1) 12(1) 2120.794 2077.421 0.663944 0.249503 0.197174 15(1) 13(1) 1724.498 1690.583 0.662428 0.250164 0.196258 15(1) 14(1) 4526.793 4361.073 0.665718 0.248998 0.195603 16(1) 1(1) 4170.698 4017.897 0.666179 0.248290 0.195033 16(1) 2(1) 2974.210 2905.456 0.666394 0.247080 0.194203 16(1) 3(1) 2496.773 2432.103 0.666168 0.248602 0.195358 16(1) 4(1) 2109.790 2057.164 0.664402 0.247997 0.194781 16(1) 5(1) 2068.522 1998.290 0.663575 0.249040 0.194906 16(1) 6(1) 1771.571 1725.322 0.663643 0.248930 0.194936 16(1) 7(1) 4247.913 4072.419 0.666705 0.248264 0.194996 16(1) 8(1) 2222.916 2156.054 0.665650 0.249082 0.196127 16(1) 9(1) 1707.830 1679.061 0.668644 0.248144 0.193595 16(1) 10(1) 4260.978 4086.203 0.666480 0.248296 0.194997 16(1) 11(1) 2168.309 2107.642 0.671988 0.248589 0.194162 16(1) 12(1) 1764.578 1730.508 0.664374 0.248788 0.196603 16(1) 13(1) 1368.282 1348.115 0.662857 0.249448 0.195688 16(1) 14(1) 4170.577 4018.879 0.666148 0.248282 0.195033 16(1) 15(1) 2479.953 2409.026 0.666174 0.248683 0.195409 17(1) 1(1) 4059.513 3904.274 0.664302 0.248060 0.194861 17(1) 2(1) 2863.025 2798.675 0.664516 0.246849 0.194031 17(1) 3(1) 2385.587 2325.261 0.664291 0.248371 0.195187 17(1) 4(1) 1998.605 1946.206 0.662525 0.247766 0.194610 17(1) 5(1) 1957.337 1893.361 0.661698 0.248810 0.194734 17(1) 6(1) 1660.386 1617.664 0.661766 0.248699 0.194764 17(1) 7(1) 4136.727 3960.790 0.664827 0.248033 0.194825 17(1) 8(1) 2111.731 2048.993 0.663773 0.248851 0.195955 17(1) 9(1) 1596.644 1558.634 0.666767 0.247913 0.193423 17(1) 10(1) 4149.792 3974.727 0.664603 0.248065 0.194825 17(1) 11(1) 2057.124 1996.933 0.670111 0.248358 0.193990 17(1) 12(1) 1653.393 1622.412 0.662496 0.248557 0.196432 17(1) 13(1) 1257.097 1237.591 0.660980 0.249217 0.195516 17(1) 14(1) 4059.392 3904.369 0.664270 0.248052 0.194862 17(1) 15(1) 2368.768 2300.208 0.664297 0.248452 0.195238 H 17(1) 16(1) 2012.552 1967.608 0.664726 0.247736 0.194667 18(1) 1(1) 3612.276 3482.400 0.670455 0.248985 0.194885 18(1) 2(1) 2415.788 2369.529 0.670670 0.247774 0.194055 18(1) 3(1) 1938.351 1901.815 0.670444 0.249297 0.195211 18(1) 4(1) 1551.368 1526.263 0.668678 0.248691 0.194634 18(1) 5(1) 1510.100 1473.819 0.667852 0.249735 0.194758 18(1) 6(1) 1213.149 1195.045 0.667920 0.249625 0.194789 18(1) 7(1) 3689.490 3539.661 0.670981 0.248958 0.194849 18(1) 8(1) 1664.494 1624.546 0.669926 0.249777 0.195980 18(1) 9(1) 1149.408 1138.619 0.672921 0.248839 0.193448 18(1) 10(1) 3702.555 3553.462 0.670756 0.248990 0.194849 18(1) 11(1) 1609.887 1575.346 0.676264 0.249284 0.194015 18(1) 12(1) 1206.156 1199.924 0.668650 0.249482 0.196456 18(1) 13(1) 809.860 814.364 0.667134 0.250143 0.195541 18(1) 14(1) 3612.155 3482.572 0.670424 0.248977 0.194886 18(1) 15(1) 1921.531 1876.123 0.670450 0.249377 0.195262 18(1) 16(1) 1565.315 1528.990 0.670879 0.248662 0.194692 H 18(1) 17(1) 1454.130 1416.915 0.669002 0.248431 0.194520 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.15893D+03 kJ/mol ZPE(anh)= 0.15703D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.23767D-27 0.51364D-27 QZvib 0.16563D+01 0.16631D+01 Energy 0.16949D+03 0.16767D+03 kJ/mol Enthalpy 0.17197D+03 0.17015D+03 kJ/mol Entropy 0.26577D+03 0.26608D+03 J/(mol K) Sp.Heat(V) 0.56900D+02 0.58007D+02 J/(mol K) Sp.Heat(P) 0.65214D+02 0.66321D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.23767D-27 0.51364D-27 QZvib 0.16563D+01 0.16631D+01 Energy 0.16949D+03 0.16767D+03 kJ/mol Enthalpy 0.17197D+03 0.17015D+03 kJ/mol Entropy 0.26577D+03 0.26608D+03 J/(mol K) Sp.Heat(V) 0.56900D+02 0.58007D+02 J/(mol K) Sp.Heat(P) 0.65214D+02 0.66321D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12251D-15 0.20058D-15 QZvib 0.49096D+01 0.50894D+01 Energy 0.18435D+03 0.18282D+03 kJ/mol Enthalpy 0.18850D+03 0.18698D+03 kJ/mol Entropy 0.30743D+03 0.30847D+03 J/(mol K) Sp.Heat(V) 0.88457D+02 0.90072D+02 J/(mol K) Sp.Heat(P) 0.96772D+02 0.98386D+02 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.72105D-06 0.10214D-05 QZvib 0.14435D+03 0.16270D+03 Energy 0.24028D+03 0.23959D+03 kJ/mol Enthalpy 0.24859D+03 0.24791D+03 kJ/mol Entropy 0.38910D+03 0.39131D+03 J/(mol K) Sp.Heat(V) 0.12932D+03 0.13100D+03 J/(mol K) Sp.Heat(P) 0.13764D+03 0.13932D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10633D-01 0.14859D-01 QZvib 0.36387D+04 0.43662D+04 Energy 0.31020D+03 0.31028D+03 kJ/mol Enthalpy 0.32267D+03 0.32275D+03 kJ/mol Entropy 0.44892D+03 0.45175D+03 J/(mol K) Sp.Heat(V) 0.14817D+03 0.14953D+03 J/(mol K) Sp.Heat(P) 0.15649D+03 0.15784D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.44768D+01 0.63018D+01 QZvib 0.63342D+05 0.79535D+05 Energy 0.38695D+03 0.38762D+03 kJ/mol Enthalpy 0.40358D+03 0.40425D+03 kJ/mol Entropy 0.49540D+03 0.49858D+03 J/(mol K) Sp.Heat(V) 0.15785D+03 0.15884D+03 J/(mol K) Sp.Heat(P) 0.16616D+03 0.16716D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.405548D-10 -0.457247D-05 -0.367430D-02 2(1) 0.976466D-12 0.110671D-04 0.105386D+00 3(1) 0.517334D-10 -0.467781D-06 -0.112906D-01 4(1) 0.142390D-10 -0.660632D-04 -0.187057D-01 5(1) -0.407757D-12 0.182997D-04 0.372919D-01 6(1) -0.856021D-09 -0.252837D-05 0.136331D-01 7(1) 0.224421D-09 -0.975043D-10 0.183403D-09 8(1) -0.198499D-10 0.111953D-08 0.847989D-09 9(1) -0.742401D-11 0.840728D-09 0.129992D-08 10(1) -0.823916D-02 -0.591833D-09 -0.448404D-09 11(1) -0.303222D-02 0.104974D-08 0.393670D-09 12(1) -0.102380D-01 -0.174726D-08 -0.178929D-08 13(1) -0.288749D-01 0.712525D-09 0.125565D-08 14(1) 0.108463D-09 0.902103D-02 -0.252699D-04 15(1) -0.779545D-11 -0.153765D-01 -0.467288D-04 16(1) -0.746215D-11 0.257208D-01 -0.239859D-05 17(1) 0.411640D-10 -0.833136D-01 -0.215649D-04 18(1) 0.254964D-09 0.111840D-01 0.810083D-04 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.217540D-10 -0.921689D-09 0.117698D-02 2(2) -0.283576D-10 0.231820D-09 0.864061D-02 3(2) -0.546895D-10 0.252673D-09 -0.514168D-03 4(2) 0.427958D-10 -0.865477D-10 -0.619305D-02 5(2) -0.290753D-10 0.410371D-10 0.292242D-02 6(2) -0.541451D-10 -0.116721D-09 -0.422972D-04 7(2) -0.509788D-10 -0.815509D-10 0.152616D-02 8(2) -0.847502D-11 -0.172305D-09 0.158577D-02 9(2) -0.932002D-10 -0.542185D-09 -0.141314D-02 10(2) 0.538153D-10 -0.188317D-09 0.135406D-02 11(2) -0.475461D-10 0.170826D-09 -0.105713D-03 12(2) 0.401964D-10 -0.108927D-09 -0.278048D-02 13(2) -0.375542D-09 0.428105D-10 -0.212295D-02 14(2) -0.304147D-10 0.702344D-09 0.120487D-02 15(2) -0.355230D-10 -0.140143D-09 -0.568022D-03 16(2) -0.761040D-11 0.264318D-11 -0.477871D-02 17(2) -0.166193D-09 -0.428949D-09 0.644035D-02 18(2) 0.397542D-11 -0.927036D-10 -0.400518D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.248494D-10 -0.631526D-09 0.507246D-03 3(1) 1(1) -0.413047D-10 -0.277118D-10 0.476768D-03 3(1) 2(1) -0.126764D-10 0.178817D-09 0.287271D-02 4(1) 1(1) 0.514242D-10 -0.265179D-09 0.240396D-03 4(1) 2(1) 0.160003D-10 -0.554968D-10 0.643994D-02 4(1) 3(1) -0.265893D-10 -0.294414D-10 -0.414208D-03 5(1) 1(1) 0.716024D-11 -0.546868D-10 -0.243087D-03 5(1) 2(1) -0.999586D-12 -0.475588D-09 0.132637D-02 5(1) 3(1) -0.135888D-10 0.833133D-10 -0.156234D-02 5(1) 4(1) -0.108026D-11 0.699176D-11 -0.497572D-02 6(1) 1(1) 0.771406D-10 0.424202D-09 -0.118230D-02 6(1) 2(1) 0.122004D-09 -0.766543D-10 0.600853D-02 6(1) 3(1) -0.534971D-09 0.332229D-10 -0.143481D-02 6(1) 4(1) 0.159106D-09 -0.164570D-09 0.378762D-02 6(1) 5(1) -0.292030D-09 -0.234495D-10 0.681530D-02 7(1) 1(1) 0.645956D-09 0.952651D-10 0.637404D-09 7(1) 2(1) -0.185026D-10 0.103660D-09 -0.967577D-09 7(1) 3(1) 0.406298D-10 -0.281653D-09 0.562302D-09 7(1) 4(1) -0.143784D-09 0.567358D-10 -0.176103D-09 7(1) 5(1) 0.273302D-10 0.265317D-11 -0.300890D-09 7(1) 6(1) 0.292831D-10 0.723483D-10 -0.156305D-09 8(1) 1(1) 0.391821D-09 -0.151201D-09 -0.899162D-10 8(1) 2(1) 0.276653D-10 -0.107156D-09 0.534182D-09 8(1) 3(1) 0.252171D-10 0.796733D-10 -0.122135D-09 8(1) 4(1) 0.409675D-11 -0.128852D-10 -0.336498D-09 8(1) 5(1) 0.645671D-11 -0.166165D-10 0.416297D-09 8(1) 6(1) -0.145820D-10 -0.178863D-09 -0.262221D-09 8(1) 7(1) -0.230782D-11 0.207103D-09 0.433561D-04 9(1) 1(1) 0.636823D-10 -0.294181D-09 -0.108981D-08 9(1) 2(1) 0.539112D-10 -0.336659D-09 0.206130D-08 9(1) 3(1) -0.166091D-09 0.321863D-09 -0.291710D-09 9(1) 4(1) 0.193762D-09 -0.115319D-09 0.534440D-09 9(1) 5(1) -0.568759D-10 0.210111D-10 0.306190D-10 9(1) 6(1) 0.629627D-11 -0.155994D-10 -0.608848D-09 9(1) 7(1) 0.918355D-10 0.281998D-09 -0.203193D-02 9(1) 8(1) 0.472391D-10 -0.224403D-09 -0.733842D-02 10(1) 1(1) -0.192956D-02 0.358286D-10 -0.160324D-09 10(1) 2(1) -0.143955D-02 0.354381D-10 0.723006D-09 10(1) 3(1) -0.320123D-02 0.270194D-11 0.659605D-09 10(1) 4(1) -0.208921D-03 0.446831D-10 0.880696D-10 10(1) 5(1) 0.190902D-03 -0.964588D-11 -0.206134D-10 10(1) 6(1) 0.151151D-02 -0.226365D-10 0.778699D-10 10(1) 7(1) -0.133687D-09 0.320796D-02 -0.961929D-10 10(1) 8(1) 0.514080D-10 0.257788D-02 -0.317315D-09 10(1) 9(1) 0.205877D-09 -0.159333D-02 -0.520911D-09 11(1) 1(1) 0.196382D-02 0.212643D-10 -0.328582D-09 11(1) 2(1) -0.101301D-02 0.113744D-09 -0.518008D-09 11(1) 3(1) -0.195783D-02 0.500152D-10 0.191005D-09 11(1) 4(1) -0.743278D-03 0.685309D-10 -0.290956D-10 11(1) 5(1) 0.226926D-02 0.114712D-10 -0.888495D-10 11(1) 6(1) 0.105627D-02 0.311201D-10 0.702932D-10 11(1) 7(1) 0.146897D-09 -0.188279D-02 0.310276D-09 11(1) 8(1) 0.130343D-10 0.200034D-02 0.114094D-09 11(1) 9(1) -0.138610D-09 -0.456483D-03 -0.515340D-09 11(1) 10(1) 0.169270D-11 -0.278733D-09 -0.899190D-03 12(1) 1(1) 0.219087D-03 0.905994D-10 -0.105853D-09 12(1) 2(1) 0.105780D-02 0.172315D-09 -0.327073D-09 12(1) 3(1) -0.465997D-02 0.938504D-10 0.237015D-09 12(1) 4(1) 0.153279D-02 -0.221205D-10 0.405366D-09 12(1) 5(1) -0.251466D-02 0.782296D-10 -0.179439D-09 12(1) 6(1) -0.260315D-03 0.971498D-10 -0.873566D-10 12(1) 7(1) -0.336973D-10 0.257060D-03 0.217008D-09 12(1) 8(1) -0.740040D-11 -0.206570D-02 0.504380D-09 12(1) 9(1) 0.514940D-10 -0.291691D-02 -0.217397D-11 12(1) 10(1) -0.176068D-09 0.316217D-09 -0.961647D-04 12(1) 11(1) -0.131740D-09 -0.518400D-10 0.373790D-02 13(1) 1(1) -0.523508D-03 -0.196869D-10 -0.337566D-09 13(1) 2(1) 0.243889D-04 -0.121990D-09 -0.820309D-09 13(1) 3(1) 0.460304D-03 0.443538D-11 0.459059D-09 13(1) 4(1) 0.167671D-02 -0.971478D-10 -0.439341D-09 13(1) 5(1) -0.516465D-02 0.421914D-10 0.249171D-09 13(1) 6(1) -0.396112D-03 -0.976221D-10 -0.467336D-09 13(1) 7(1) -0.816055D-10 0.103083D-02 0.679247D-09 13(1) 8(1) 0.175307D-10 -0.594897D-02 -0.757157D-09 13(1) 9(1) 0.789355D-10 0.305146D-02 -0.915845D-09 13(1) 10(1) -0.195719D-10 0.470986D-09 -0.912906D-03 13(1) 11(1) 0.283580D-10 0.504082D-09 0.120852D-01 13(1) 12(1) 0.248043D-09 0.301701D-09 -0.523726D-02 14(1) 1(1) 0.173977D-11 0.237504D-02 -0.305956D-09 14(1) 2(1) 0.131712D-09 0.189375D-02 -0.207190D-09 14(1) 3(1) -0.136733D-10 0.626168D-03 -0.463327D-09 14(1) 4(1) 0.800138D-10 0.952468D-03 -0.106860D-09 14(1) 5(1) -0.447492D-10 0.534685D-03 -0.277566D-09 14(1) 6(1) -0.859069D-10 -0.214454D-02 -0.143782D-09 14(1) 7(1) -0.268316D-02 0.183212D-09 -0.749160D-10 14(1) 8(1) -0.160087D-02 -0.442368D-11 -0.111641D-09 14(1) 9(1) -0.325305D-03 -0.112232D-09 -0.997818D-10 14(1) 10(1) -0.508496D-09 -0.439086D-12 -0.971477D-09 14(1) 11(1) 0.500375D-09 -0.901602D-10 0.896074D-09 14(1) 12(1) 0.100302D-09 0.105144D-09 0.752643D-09 14(1) 13(1) -0.180925D-10 -0.132175D-09 0.103641D-08 15(1) 1(1) -0.114694D-09 0.400988D-03 0.406528D-10 15(1) 2(1) -0.384926D-10 0.172010D-02 -0.669260D-09 15(1) 3(1) -0.665802D-10 -0.266317D-02 0.135532D-09 15(1) 4(1) -0.359981D-10 -0.211042D-02 -0.232388D-09 15(1) 5(1) 0.437247D-10 0.228216D-03 0.212480D-09 15(1) 6(1) 0.193477D-10 0.671548D-05 -0.356980D-10 15(1) 7(1) -0.342932D-02 -0.239514D-09 0.605862D-10 15(1) 8(1) 0.215092D-02 -0.131687D-10 0.231451D-11 15(1) 9(1) 0.465271D-02 0.304314D-09 -0.308514D-09 15(1) 10(1) -0.986409D-10 0.796613D-10 0.115274D-08 15(1) 11(1) 0.131194D-10 0.541224D-11 0.113345D-09 15(1) 12(1) 0.720635D-10 0.138693D-09 -0.847822D-09 15(1) 13(1) 0.531482D-10 0.162988D-09 -0.283021D-09 15(1) 14(1) 0.136155D-10 0.162975D-10 0.807047D-03 16(1) 1(1) 0.533437D-10 -0.862901D-03 -0.260529D-09 16(1) 2(1) 0.106066D-09 -0.844172D-03 -0.245643D-08 16(1) 3(1) -0.360114D-11 0.218054D-02 0.916189D-09 16(1) 4(1) 0.397507D-10 -0.198980D-02 0.217608D-09 16(1) 5(1) -0.313279D-10 0.217184D-02 0.389157D-09 16(1) 6(1) -0.263179D-11 0.641120D-02 0.374431D-09 16(1) 7(1) -0.491928D-03 0.355081D-09 0.513702D-09 16(1) 8(1) 0.112067D-02 -0.237714D-09 -0.456759D-09 16(1) 9(1) -0.365689D-02 -0.245530D-09 -0.816868D-09 16(1) 10(1) 0.258002D-10 -0.414062D-11 -0.452273D-09 16(1) 11(1) -0.582898D-10 -0.120742D-09 0.555311D-09 16(1) 12(1) 0.824716D-10 -0.405267D-09 0.707183D-10 16(1) 13(1) 0.159893D-09 0.864352D-10 -0.294870D-09 16(1) 14(1) -0.367523D-10 -0.230978D-09 -0.695384D-04 16(1) 15(1) -0.438384D-10 -0.632065D-10 0.138938D-03 17(1) 1(1) -0.979239D-10 0.263330D-03 0.857372D-09 17(1) 2(1) -0.104478D-09 -0.131515D-02 0.451323D-08 17(1) 3(1) 0.427882D-10 -0.139368D-02 -0.128023D-08 17(1) 4(1) 0.692817D-10 -0.437070D-02 0.119733D-08 17(1) 5(1) -0.405757D-10 0.398748D-02 -0.558868D-09 17(1) 6(1) 0.285148D-10 -0.210942D-02 -0.129593D-08 17(1) 7(1) 0.756592D-03 0.305541D-09 -0.337939D-09 17(1) 8(1) 0.224705D-02 -0.182691D-09 0.835245D-10 17(1) 9(1) -0.115091D-02 -0.468451D-09 0.451751D-09 17(1) 10(1) -0.275943D-09 0.185066D-09 -0.567394D-09 17(1) 11(1) 0.123091D-09 0.104873D-09 -0.497545D-09 17(1) 12(1) 0.161891D-09 0.700338D-10 -0.701430D-09 17(1) 13(1) 0.323570D-09 0.191943D-09 -0.135025D-08 17(1) 14(1) 0.105666D-09 0.328440D-09 -0.329611D-03 17(1) 15(1) 0.227424D-10 -0.219797D-09 -0.118256D-02 17(1) 16(1) 0.467786D-10 0.417875D-09 -0.313085D-02 18(1) 1(1) -0.996969D-11 -0.179008D-03 0.263396D-09 18(1) 2(1) 0.716064D-11 0.134023D-03 0.705458D-09 18(1) 3(1) 0.480703D-10 -0.121199D-02 0.597713D-09 18(1) 4(1) -0.110934D-10 -0.401300D-02 -0.450586D-09 18(1) 5(1) 0.179472D-10 -0.459062D-03 -0.280144D-09 18(1) 6(1) 0.343254D-10 -0.279256D-02 -0.357040D-10 18(1) 7(1) -0.288640D-04 0.197166D-10 -0.156884D-09 18(1) 8(1) 0.577506D-03 0.101981D-10 -0.216538D-10 18(1) 9(1) -0.119951D-02 -0.202782D-10 0.171688D-09 18(1) 10(1) 0.195708D-09 -0.458333D-10 -0.873447D-11 18(1) 11(1) -0.126642D-09 -0.440478D-10 0.206175D-09 18(1) 12(1) -0.985366D-11 -0.117330D-09 0.164783D-09 18(1) 13(1) -0.786870D-10 0.593255D-10 -0.789641D-10 18(1) 14(1) 0.110270D-10 0.480989D-10 -0.710796D-03 18(1) 15(1) 0.540839D-10 0.536803D-09 -0.280053D-01 18(1) 16(1) 0.127364D-10 -0.430134D-10 0.646795D-04 18(1) 17(1) -0.473646D-10 -0.513426D-10 0.242735D-02 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.405548D-10 -0.457247D-05 -0.367430D-02 2(1) 0.720389D-10 0.772829D-05 0.714202D-01 3(1) 0.903206D-10 -0.286851D-06 -0.871853D-02 4(1) 0.932627D-10 -0.572743D-04 -0.114120D-01 5(1) -0.807016D-10 0.214724D-04 0.369373D-01 6(1) -0.856021D-09 -0.252837D-05 0.136331D-01 7(1) 0.224421D-09 -0.975043D-10 0.183403D-09 8(1) -0.198499D-10 0.111953D-08 0.847989D-09 9(1) -0.742401D-11 0.840728D-09 0.129992D-08 10(1) -0.823916D-02 -0.591833D-09 -0.448404D-09 11(1) -0.303222D-02 0.104974D-08 0.393670D-09 12(1) -0.102380D-01 -0.174726D-08 -0.178929D-08 13(1) -0.288749D-01 0.712525D-09 0.125565D-08 14(1) 0.108463D-09 0.902103D-02 -0.252699D-04 15(1) -0.779545D-11 -0.153765D-01 -0.467288D-04 16(1) -0.746215D-11 0.257208D-01 -0.239859D-05 17(1) 0.602280D-11 -0.775338D-01 -0.197515D-04 18(1) 0.254964D-09 0.111840D-01 0.810083D-04 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.592925D-11 -0.161161D-09 0.168410D-02 2(2) -0.283576D-10 0.231820D-09 0.864061D-02 3(2) -0.493342D-10 0.269424D-09 -0.431901D-03 4(2) 0.427958D-10 -0.865477D-10 -0.619305D-02 5(2) -0.290753D-10 0.410371D-10 0.292242D-02 6(2) -0.847553D-12 -0.186003D-06 -0.597072D-02 7(2) -0.132548D-10 -0.171254D-09 0.201820D-02 8(2) -0.847502D-11 -0.172305D-09 0.158577D-02 9(2) -0.932002D-10 -0.542185D-09 -0.141314D-02 10(2) 0.729331D-10 -0.113075D-09 0.299150D-03 11(2) -0.475461D-10 0.170826D-09 -0.105713D-03 12(2) 0.164763D-10 0.301233D-06 0.445827D-02 13(2) -0.375542D-09 0.428105D-10 -0.212295D-02 14(2) -0.369206D-10 0.114753D-08 0.286082D-04 15(2) -0.426493D-10 -0.104376D-09 -0.632835D-03 16(2) -0.761040D-11 0.264318D-11 -0.477871D-02 17(2) -0.141679D-09 0.619973D-05 0.647359D-01 18(2) 0.484198D-10 -0.561022D-05 -0.909919D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.248494D-10 -0.631526D-09 0.507246D-03 3(1) 1(1) -0.413047D-10 -0.277118D-10 0.476768D-03 3(1) 2(1) -0.126764D-10 0.178817D-09 0.287271D-02 4(1) 1(1) 0.514242D-10 -0.265179D-09 0.240396D-03 4(1) 2(1) 0.160003D-10 -0.554968D-10 0.643994D-02 4(1) 3(1) -0.265893D-10 -0.294414D-10 -0.414208D-03 5(1) 1(1) 0.716024D-11 -0.546868D-10 -0.243087D-03 5(1) 2(1) -0.999586D-12 -0.475588D-09 0.132637D-02 5(1) 3(1) -0.135888D-10 0.833133D-10 -0.156234D-02 5(1) 4(1) -0.108026D-11 0.699176D-11 -0.497572D-02 6(1) 1(1) 0.771406D-10 0.424202D-09 -0.118230D-02 6(1) 2(1) 0.122004D-09 -0.766543D-10 0.600853D-02 6(1) 3(1) -0.534971D-09 0.332229D-10 -0.143481D-02 6(1) 4(1) 0.159106D-09 -0.164570D-09 0.378762D-02 6(1) 5(1) -0.292030D-09 -0.234495D-10 0.681530D-02 7(1) 1(1) 0.645956D-09 0.952651D-10 0.637404D-09 7(1) 2(1) -0.185026D-10 0.103660D-09 -0.967577D-09 7(1) 3(1) 0.406298D-10 -0.281653D-09 0.562302D-09 7(1) 4(1) -0.143784D-09 0.567358D-10 -0.176103D-09 7(1) 5(1) 0.273302D-10 0.265317D-11 -0.300890D-09 7(1) 6(1) 0.292831D-10 0.723483D-10 -0.156305D-09 8(1) 1(1) 0.391821D-09 -0.151201D-09 -0.899162D-10 8(1) 2(1) 0.276653D-10 -0.107156D-09 0.534182D-09 8(1) 3(1) 0.252171D-10 0.796733D-10 -0.122135D-09 8(1) 4(1) 0.409675D-11 -0.128852D-10 -0.336498D-09 8(1) 5(1) 0.645671D-11 -0.166165D-10 0.416297D-09 8(1) 6(1) -0.145820D-10 -0.178863D-09 -0.262221D-09 8(1) 7(1) -0.230782D-11 0.207103D-09 0.433561D-04 9(1) 1(1) 0.636823D-10 -0.294181D-09 -0.108981D-08 9(1) 2(1) 0.539112D-10 -0.336659D-09 0.206130D-08 9(1) 3(1) -0.166091D-09 0.321863D-09 -0.291710D-09 9(1) 4(1) 0.193762D-09 -0.115319D-09 0.534440D-09 9(1) 5(1) -0.568759D-10 0.210111D-10 0.306190D-10 9(1) 6(1) 0.629627D-11 -0.155994D-10 -0.608848D-09 9(1) 7(1) 0.918355D-10 0.281998D-09 -0.203193D-02 9(1) 8(1) 0.472391D-10 -0.224403D-09 -0.733842D-02 10(1) 1(1) -0.192956D-02 0.358286D-10 -0.160324D-09 10(1) 2(1) -0.143955D-02 0.354381D-10 0.723006D-09 10(1) 3(1) -0.320123D-02 0.270194D-11 0.659605D-09 10(1) 4(1) -0.208921D-03 0.446831D-10 0.880696D-10 10(1) 5(1) 0.190902D-03 -0.964588D-11 -0.206134D-10 10(1) 6(1) 0.151151D-02 -0.226365D-10 0.778699D-10 10(1) 7(1) -0.133687D-09 0.320796D-02 -0.961929D-10 10(1) 8(1) 0.514080D-10 0.257788D-02 -0.317315D-09 10(1) 9(1) 0.205877D-09 -0.159333D-02 -0.520911D-09 11(1) 1(1) 0.196382D-02 0.212643D-10 -0.328582D-09 11(1) 2(1) -0.101301D-02 0.113744D-09 -0.518008D-09 11(1) 3(1) -0.195783D-02 0.500152D-10 0.191005D-09 11(1) 4(1) -0.743278D-03 0.685309D-10 -0.290956D-10 11(1) 5(1) 0.226926D-02 0.114712D-10 -0.888495D-10 11(1) 6(1) 0.105627D-02 0.311201D-10 0.702932D-10 11(1) 7(1) 0.146897D-09 -0.188279D-02 0.310276D-09 11(1) 8(1) 0.130343D-10 0.200034D-02 0.114094D-09 11(1) 9(1) -0.138610D-09 -0.456483D-03 -0.515340D-09 11(1) 10(1) 0.169270D-11 -0.278733D-09 -0.899190D-03 12(1) 1(1) 0.219087D-03 0.905994D-10 -0.105853D-09 12(1) 2(1) 0.105780D-02 0.172315D-09 -0.327073D-09 12(1) 3(1) -0.465997D-02 0.938504D-10 0.237015D-09 12(1) 4(1) 0.153279D-02 -0.221205D-10 0.405366D-09 12(1) 5(1) -0.251466D-02 0.782296D-10 -0.179439D-09 12(1) 6(1) -0.260315D-03 0.971498D-10 -0.873566D-10 12(1) 7(1) -0.336973D-10 0.257060D-03 0.217008D-09 12(1) 8(1) -0.740040D-11 -0.206570D-02 0.504380D-09 12(1) 9(1) 0.514940D-10 -0.291691D-02 -0.217397D-11 12(1) 10(1) -0.176068D-09 0.316217D-09 -0.961647D-04 12(1) 11(1) -0.131740D-09 -0.518400D-10 0.373790D-02 13(1) 1(1) -0.523508D-03 -0.196869D-10 -0.337566D-09 13(1) 2(1) 0.243889D-04 -0.121990D-09 -0.820309D-09 13(1) 3(1) 0.460304D-03 0.443538D-11 0.459059D-09 13(1) 4(1) 0.167671D-02 -0.971478D-10 -0.439341D-09 13(1) 5(1) -0.516465D-02 0.421914D-10 0.249171D-09 13(1) 6(1) -0.396112D-03 -0.976221D-10 -0.467336D-09 13(1) 7(1) -0.816055D-10 0.103083D-02 0.679247D-09 13(1) 8(1) 0.175307D-10 -0.594897D-02 -0.757157D-09 13(1) 9(1) 0.888201D-10 -0.306426D-01 -0.865583D-05 13(1) 10(1) -0.195719D-10 0.470986D-09 -0.912906D-03 13(1) 11(1) 0.283580D-10 0.504082D-09 0.120852D-01 13(1) 12(1) 0.210212D-09 0.304359D-04 0.138126D-01 14(1) 1(1) 0.173977D-11 0.237504D-02 -0.305956D-09 14(1) 2(1) 0.131712D-09 0.189375D-02 -0.207190D-09 14(1) 3(1) -0.136733D-10 0.626168D-03 -0.463327D-09 14(1) 4(1) 0.800138D-10 0.952468D-03 -0.106860D-09 14(1) 5(1) -0.447492D-10 0.534685D-03 -0.277566D-09 14(1) 6(1) -0.859069D-10 -0.214454D-02 -0.143782D-09 14(1) 7(1) -0.268316D-02 0.183212D-09 -0.749160D-10 14(1) 8(1) -0.160087D-02 -0.442368D-11 -0.111641D-09 14(1) 9(1) -0.325305D-03 -0.112232D-09 -0.997818D-10 14(1) 10(1) -0.508496D-09 -0.439086D-12 -0.971477D-09 14(1) 11(1) 0.500375D-09 -0.901602D-10 0.896074D-09 14(1) 12(1) 0.100302D-09 0.105144D-09 0.752643D-09 14(1) 13(1) -0.180925D-10 -0.132175D-09 0.103641D-08 15(1) 1(1) -0.114694D-09 0.400988D-03 0.406528D-10 15(1) 2(1) -0.384926D-10 0.172010D-02 -0.669260D-09 15(1) 3(1) -0.665802D-10 -0.266317D-02 0.135532D-09 15(1) 4(1) -0.359981D-10 -0.211042D-02 -0.232388D-09 15(1) 5(1) 0.437247D-10 0.228216D-03 0.212480D-09 15(1) 6(1) 0.193477D-10 0.671548D-05 -0.356980D-10 15(1) 7(1) -0.342932D-02 -0.239514D-09 0.605862D-10 15(1) 8(1) 0.215092D-02 -0.131687D-10 0.231451D-11 15(1) 9(1) 0.465271D-02 0.304314D-09 -0.308514D-09 15(1) 10(1) -0.986409D-10 0.796613D-10 0.115274D-08 15(1) 11(1) 0.131194D-10 0.541224D-11 0.113345D-09 15(1) 12(1) 0.720635D-10 0.138693D-09 -0.847822D-09 15(1) 13(1) 0.531482D-10 0.162988D-09 -0.283021D-09 15(1) 14(1) 0.136155D-10 0.162975D-10 0.807047D-03 16(1) 1(1) 0.533437D-10 -0.862901D-03 -0.260529D-09 16(1) 2(1) 0.106066D-09 -0.844172D-03 -0.245643D-08 16(1) 3(1) -0.360114D-11 0.218054D-02 0.916189D-09 16(1) 4(1) 0.397507D-10 -0.198980D-02 0.217608D-09 16(1) 5(1) -0.313279D-10 0.217184D-02 0.389157D-09 16(1) 6(1) -0.263179D-11 0.641120D-02 0.374431D-09 16(1) 7(1) -0.491928D-03 0.355081D-09 0.513702D-09 16(1) 8(1) 0.112067D-02 -0.237714D-09 -0.456759D-09 16(1) 9(1) -0.365689D-02 -0.245530D-09 -0.816868D-09 16(1) 10(1) 0.258002D-10 -0.414062D-11 -0.452273D-09 16(1) 11(1) -0.582898D-10 -0.120742D-09 0.555311D-09 16(1) 12(1) 0.824716D-10 -0.405267D-09 0.707183D-10 16(1) 13(1) 0.159893D-09 0.864352D-10 -0.294870D-09 16(1) 14(1) -0.367523D-10 -0.230978D-09 -0.695384D-04 16(1) 15(1) -0.438384D-10 -0.632065D-10 0.138938D-03 17(1) 1(1) -0.979239D-10 0.263330D-03 0.857372D-09 17(1) 2(1) -0.104478D-09 -0.131515D-02 0.451323D-08 17(1) 3(1) 0.427882D-10 -0.139368D-02 -0.128023D-08 17(1) 4(1) 0.692817D-10 -0.437070D-02 0.119733D-08 17(1) 5(1) -0.405757D-10 0.398748D-02 -0.558868D-09 17(1) 6(1) 0.285148D-10 -0.210942D-02 -0.129593D-08 17(1) 7(1) 0.756592D-03 0.305541D-09 -0.337939D-09 17(1) 8(1) 0.224705D-02 -0.182691D-09 0.835245D-10 17(1) 9(1) -0.115091D-02 -0.468451D-09 0.451751D-09 17(1) 10(1) -0.275943D-09 0.185066D-09 -0.567394D-09 17(1) 11(1) 0.123091D-09 0.104873D-09 -0.497545D-09 17(1) 12(1) 0.161891D-09 0.700338D-10 -0.701430D-09 17(1) 13(1) 0.323570D-09 0.191943D-09 -0.135025D-08 17(1) 14(1) 0.105666D-09 0.328440D-09 -0.329611D-03 17(1) 15(1) 0.227424D-10 -0.219797D-09 -0.118256D-02 17(1) 16(1) 0.674309D-10 0.493140D-05 0.431962D-01 18(1) 1(1) -0.996969D-11 -0.179008D-03 0.263396D-09 18(1) 2(1) 0.716064D-11 0.134023D-03 0.705458D-09 18(1) 3(1) 0.480703D-10 -0.121199D-02 0.597713D-09 18(1) 4(1) -0.110934D-10 -0.401300D-02 -0.450586D-09 18(1) 5(1) 0.179472D-10 -0.459062D-03 -0.280144D-09 18(1) 6(1) 0.343254D-10 -0.279256D-02 -0.357040D-10 18(1) 7(1) -0.288640D-04 0.197166D-10 -0.156884D-09 18(1) 8(1) 0.577506D-03 0.101981D-10 -0.216538D-10 18(1) 9(1) -0.119951D-02 -0.202782D-10 0.171688D-09 18(1) 10(1) 0.195708D-09 -0.458333D-10 -0.873447D-11 18(1) 11(1) -0.126642D-09 -0.440478D-10 0.206175D-09 18(1) 12(1) -0.985366D-11 -0.117330D-09 0.164783D-09 18(1) 13(1) -0.786870D-10 0.593255D-10 -0.789641D-10 18(1) 14(1) 0.110270D-10 0.480989D-10 -0.710796D-03 18(1) 15(1) 0.540839D-10 0.536803D-09 -0.280053D-01 18(1) 16(1) 0.127364D-10 -0.430134D-10 0.646795D-04 18(1) 17(1) -0.322055D-10 0.105813D-06 0.309268D-02 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3108.829 2984.823 0.93725859 0.65256631 2(1) 1912.341 1891.070 362.92193496 156.20908913 3(1) 1434.904 1375.732 3.91892965 1.69346925 4(1) 1047.921 1030.057 5.62931433 2.17244911 5(1) 1006.654 963.889 19.55464008 21.29681701 6(1) 709.702 696.966 3.01895229 2.09775497 7(1) 3186.044 3042.115 0.00000000 0.00000000 8(1) 1161.047 1127.577 0.00000000 0.00000000 9(1) 645.961 642.244 0.00000000 0.00000000 10(1) 3199.109 3055.879 1.78428164 3.35937981 11(1) 1106.440 1078.257 0.11474979 0.16054615 12(1) 702.709 700.585 0.93520121 1.18918986 13(1) 306.414 312.829 4.61283903 4.22380855 14(1) 3108.708 2984.964 2.52882764 3.93379881 15(1) 1418.084 1379.070 6.28415488 5.28031470 16(1) 1061.869 1032.695 12.97522986 11.06362784 17(1) 950.683 913.618 100.53202785 88.94139402 18(1) 503.447 498.081 1.20455726 1.00896772 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6217.658 5914.689 0.27165821 2(2) 3824.682 3736.103 4.51714958 3(2) 2869.808 2802.659 0.00846635 4(2) 2095.842 2055.361 1.27659771 5(2) 2013.307 1938.109 0.26805202 6(2) 1419.404 1397.217 0.80662967 7(2) 6372.087 6031.205 0.39782406 8(2) 2322.095 2250.754 0.09165743 9(2) 1291.922 1291.329 0.04176044 10(2) 6398.217 6100.248 0.00884060 11(2) 2212.881 2154.882 0.00038997 12(2) 1405.418 1431.650 0.46081582 13(2) 612.827 620.985 0.04532292 14(2) 6217.417 5969.606 0.00007912 15(2) 2836.169 2751.449 0.01784427 16(2) 2123.738 2057.916 0.76103691 17(2) 1901.367 1799.348 122.11312906 18(2) 1006.893 997.176 1.33701018 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 5021.170 4862.075 0.02025887 3(1) 1(1) 4543.733 4387.776 0.01615161 3(1) 2(1) 3347.245 3280.778 0.43844754 4(1) 1(1) 4156.750 4013.689 0.00375625 4(1) 2(1) 2960.262 2901.665 1.94880128 4(1) 3(1) 2482.825 2432.273 0.00675783 5(1) 1(1) 4115.483 3959.799 0.00378925 5(1) 2(1) 2918.995 2849.731 0.08118797 5(1) 3(1) 2441.558 2372.655 0.09378696 5(1) 4(1) 2054.575 1999.723 0.80174841 6(1) 1(1) 3818.531 3682.193 0.08335220 6(1) 2(1) 2622.043 2571.663 1.50351483 6(1) 3(1) 2144.606 2100.761 0.07003650 6(1) 4(1) 1757.623 1717.333 0.39897293 6(1) 5(1) 1716.356 1662.622 1.25060467 7(1) 1(1) 6294.873 5969.011 0.00000000 7(1) 2(1) 5098.385 4919.512 0.00000000 7(1) 3(1) 4620.948 4436.311 0.00000000 7(1) 4(1) 4233.965 4070.424 0.00000000 7(1) 5(1) 4192.697 4013.866 0.00000000 7(1) 6(1) 3895.746 3740.033 0.00000000 8(1) 1(1) 4269.877 4107.701 0.00000000 8(1) 2(1) 3073.389 3004.135 0.00000000 8(1) 3(1) 2595.951 2528.621 0.00000000 8(1) 4(1) 2208.968 2153.009 0.00000000 8(1) 5(1) 2167.701 2092.100 0.00000000 8(1) 6(1) 1870.749 1818.946 0.00000000 8(1) 7(1) 4347.091 4166.342 0.00012683 9(1) 1(1) 3754.790 3620.228 0.00000000 9(1) 2(1) 2558.302 2519.933 0.00000000 9(1) 3(1) 2080.865 2054.489 0.00000000 9(1) 4(1) 1693.882 1671.439 0.00000000 9(1) 5(1) 1652.615 1614.406 0.00000000 9(1) 6(1) 1355.663 1340.532 0.00000000 9(1) 7(1) 3832.005 3677.220 0.24586401 9(1) 8(1) 1807.008 1770.557 1.54408656 10(1) 1(1) 6307.938 5983.964 0.36079740 10(1) 2(1) 5111.450 4933.427 0.16556078 10(1) 3(1) 4634.013 4450.319 0.73855463 10(1) 4(1) 4247.030 4084.207 0.00288689 10(1) 5(1) 4205.762 4027.415 0.00237686 10(1) 6(1) 3908.811 3753.655 0.13887868 10(1) 7(1) 6385.152 6034.100 1.00560798 10(1) 8(1) 4360.156 4179.141 0.44974646 10(1) 9(1) 3845.070 3690.576 0.15172630 11(1) 1(1) 4215.270 4058.551 0.25347221 11(1) 2(1) 3018.782 2952.538 0.04906552 11(1) 3(1) 2541.344 2482.048 0.15406909 11(1) 4(1) 2154.361 2104.694 0.01882991 11(1) 5(1) 2113.094 2048.577 0.17083536 11(1) 6(1) 1816.142 1773.578 0.03204467 11(1) 7(1) 4292.484 4115.938 0.23628257 11(1) 8(1) 2267.488 2205.404 0.14290725 11(1) 9(1) 1752.401 1713.863 0.00578338 11(1) 10(1) 4305.549 4130.102 0.05407805 12(1) 1(1) 3811.538 3684.003 0.00286358 12(1) 2(1) 2615.050 2577.063 0.04669676 12(1) 3(1) 2137.613 2104.274 0.73998974 12(1) 4(1) 1750.630 1730.881 0.06585470 12(1) 5(1) 1709.363 1672.038 0.17122342 12(1) 6(1) 1412.411 1394.703 0.00153051 12(1) 7(1) 3888.753 3739.794 0.00400198 12(1) 8(1) 1863.757 1821.499 0.12586967 12(1) 9(1) 1348.670 1347.769 0.18570318 12(1) 10(1) 3901.818 3754.877 0.00056232 12(1) 11(1) 1809.150 1777.219 0.40211775 13(1) 1(1) 3415.243 3298.638 0.01463992 13(1) 2(1) 2218.755 2185.588 0.00002105 13(1) 3(1) 1741.318 1720.444 0.00590319 13(1) 4(1) 1354.335 1342.632 0.06112660 13(1) 5(1) 1313.067 1282.237 0.55386952 13(1) 6(1) 1016.116 1023.689 0.00260113 13(1) 7(1) 3492.457 3356.420 0.05775738 13(1) 8(1) 1467.461 1439.594 0.82504920 13(1) 9(1) 952.375 964.866 14.67156816 13(1) 10(1) 3505.522 3370.184 0.04548439 13(1) 11(1) 1412.854 1386.333 3.27890846 13(1) 12(1) 1009.123 1024.760 3.16616260 14(1) 1(1) 6217.538 5914.699 0.54029645 14(1) 2(1) 5021.050 4862.453 0.28239486 14(1) 3(1) 4543.612 4387.043 0.02785547 14(1) 4(1) 4156.629 4013.353 0.05896111 14(1) 5(1) 4115.362 3959.182 0.01832980 14(1) 6(1) 3818.410 3682.135 0.27423681 14(1) 7(1) 6294.752 5970.602 0.69609527 14(1) 8(1) 4269.756 4107.732 0.17047892 14(1) 9(1) 3754.669 3621.000 0.00620534 14(1) 10(1) 6307.817 5983.823 0.00000000 14(1) 11(1) 4215.149 4058.430 0.00000000 14(1) 12(1) 3811.418 3683.231 0.00000000 14(1) 13(1) 3415.122 3298.541 0.00000000 15(1) 1(1) 4526.914 4360.034 0.01135299 15(1) 2(1) 3330.425 3255.558 0.15598835 15(1) 3(1) 2852.988 2769.434 0.31808652 15(1) 4(1) 2466.005 2406.987 0.17360730 15(1) 5(1) 2424.738 2347.728 0.00198015 15(1) 6(1) 2127.786 2075.213 0.00000152 15(1) 7(1) 4604.128 4410.484 0.83995912 15(1) 8(1) 2579.132 2500.910 0.18737125 15(1) 9(1) 2064.045 2022.051 0.70886254 15(1) 10(1) 4617.193 4423.927 0.00000000 15(1) 11(1) 2524.525 2453.997 0.00000000 15(1) 12(1) 2120.794 2077.421 0.00000000 15(1) 13(1) 1724.498 1690.583 0.00000000 15(1) 14(1) 4526.793 4361.073 0.04599901 16(1) 1(1) 4170.698 4017.897 0.04844827 16(1) 2(1) 2974.210 2905.456 0.03352995 16(1) 3(1) 2496.773 2432.103 0.18726978 16(1) 4(1) 2109.790 2057.164 0.13190053 16(1) 5(1) 2068.522 1998.290 0.15264134 16(1) 6(1) 1771.571 1725.322 1.14843197 16(1) 7(1) 4247.913 4072.419 0.01595928 16(1) 8(1) 2222.916 2156.054 0.04385061 16(1) 9(1) 1707.830 1679.061 0.36361930 16(1) 10(1) 4260.978 4086.203 0.00000000 16(1) 11(1) 2168.309 2107.642 0.00000000 16(1) 12(1) 1764.578 1730.508 0.00000000 16(1) 13(1) 1368.282 1348.115 0.00000000 16(1) 14(1) 4170.577 4018.879 0.00031471 16(1) 15(1) 2479.953 2409.026 0.00075308 17(1) 1(1) 4059.513 3904.274 0.00438429 17(1) 2(1) 2863.025 2798.675 0.07838985 17(1) 3(1) 2385.587 2325.261 0.07313956 17(1) 4(1) 1998.605 1946.206 0.60207234 17(1) 5(1) 1957.337 1893.361 0.48751434 17(1) 6(1) 1660.386 1617.664 0.11656597 17(1) 7(1) 4136.727 3960.790 0.03671658 17(1) 8(1) 2111.731 2048.993 0.16754190 17(1) 9(1) 1596.644 1558.634 0.03343350 17(1) 10(1) 4149.792 3974.727 0.00000000 17(1) 11(1) 2057.124 1996.933 0.00000000 17(1) 12(1) 1653.393 1622.412 0.00000000 17(1) 13(1) 1257.097 1237.591 0.00000000 17(1) 14(1) 4059.392 3904.369 0.00686929 17(1) 15(1) 2368.768 2300.208 0.05209173 17(1) 16(1) 2012.552 1967.608 59.45490330 18(1) 1(1) 3612.276 3482.400 0.00180709 18(1) 2(1) 2415.788 2369.529 0.00068925 18(1) 3(1) 1938.351 1901.815 0.04524018 18(1) 4(1) 1551.368 1526.263 0.39803740 18(1) 5(1) 1510.100 1473.819 0.00502972 18(1) 6(1) 1213.149 1195.045 0.15091978 18(1) 7(1) 3689.490 3539.661 0.00004776 18(1) 8(1) 1664.494 1624.546 0.00877409 18(1) 9(1) 1149.408 1138.619 0.02653047 18(1) 10(1) 3702.555 3553.462 0.00000000 18(1) 11(1) 1609.887 1575.346 0.00000000 18(1) 12(1) 1206.156 1199.924 0.00000000 18(1) 13(1) 809.860 814.364 0.00000000 18(1) 14(1) 3612.155 3482.572 0.02849359 18(1) 15(1) 1921.531 1876.123 23.82862313 18(1) 16(1) 1565.315 1528.990 0.00010358 18(1) 17(1) 1454.130 1416.915 0.21946802 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3108.829 2984.823 1.20273504 0.87219464 2(1) 1912.341 1891.070 757.10347807 329.53845544 3(1) 1434.904 1375.732 10.89562217 4.91078321 4(1) 1047.921 1030.057 21.43060042 8.41386908 5(1) 1006.654 963.889 77.49561975 88.14449918 6(1) 709.702 696.966 16.97022444 12.00744568 7(1) 3186.044 3042.115 0.00000000 0.00000000 8(1) 1161.047 1127.577 0.00000000 0.00000000 9(1) 645.961 642.244 0.00000000 0.00000000 10(1) 3199.109 3055.879 2.22506046 4.38561329 11(1) 1106.440 1078.257 0.41374361 0.59399822 12(1) 702.709 700.585 5.30929459 6.77169633 13(1) 306.414 312.829 60.05755155 53.86469937 14(1) 3108.708 2984.964 3.24523867 5.25751341 15(1) 1418.084 1379.070 17.67877769 15.27499026 16(1) 1061.869 1032.695 48.74741474 42.73982543 17(1) 950.683 913.618 421.86733530 388.37076710 18(1) 503.447 498.081 9.54512068 8.08137043 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6217.658 5914.689 0.18323073 2(2) 3824.682 3736.103 4.82339722 3(2) 2869.808 2802.659 0.01205128 4(2) 2095.842 2055.361 2.47784111 5(2) 2013.307 1938.109 0.55175745 6(2) 1419.404 1397.217 2.30312599 7(2) 6372.087 6031.205 0.26314456 8(2) 2322.095 2250.754 0.16246022 9(2) 1291.922 1291.329 0.12901362 10(2) 6398.217 6100.248 0.00578151 11(2) 2212.881 2154.882 0.00072197 12(2) 1405.418 1431.650 1.28409702 13(2) 612.827 620.985 0.29116818 14(2) 6217.417 5969.606 0.00005287 15(2) 2836.169 2751.449 0.02587288 16(2) 2123.738 2057.916 1.47531717 17(2) 1901.367 1799.348 270.74141225 18(2) 1006.893 997.176 5.34897372 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 5021.170 4862.075 0.01662268 3(1) 1(1) 4543.733 4387.776 0.01468517 3(1) 2(1) 3347.245 3280.778 0.53314855 4(1) 1(1) 4156.750 4013.689 0.00373352 4(1) 2(1) 2960.262 2901.665 2.67933914 4(1) 3(1) 2482.825 2432.273 0.01108415 5(1) 1(1) 4115.483 3959.799 0.00381757 5(1) 2(1) 2918.995 2849.731 0.11365673 5(1) 3(1) 2441.558 2372.655 0.15769403 5(1) 4(1) 2054.575 1999.723 1.59946840 6(1) 1(1) 3818.531 3682.193 0.09030628 6(1) 2(1) 2622.043 2571.663 2.33238975 6(1) 3(1) 2144.606 2100.761 0.13300108 6(1) 4(1) 1757.623 1717.333 0.92682194 6(1) 5(1) 1716.356 1662.622 3.00077763 7(1) 1(1) 6294.873 5969.011 0.00000000 7(1) 2(1) 5098.385 4919.512 0.00000000 7(1) 3(1) 4620.948 4436.311 0.00000000 7(1) 4(1) 4233.965 4070.424 0.00000000 7(1) 5(1) 4192.697 4013.866 0.00000000 7(1) 6(1) 3895.746 3740.033 0.00000000 8(1) 1(1) 4269.877 4107.701 0.00000000 8(1) 2(1) 3073.389 3004.135 0.00000000 8(1) 3(1) 2595.951 2528.621 0.00000000 8(1) 4(1) 2208.968 2153.009 0.00000000 8(1) 5(1) 2167.701 2092.100 0.00000000 8(1) 6(1) 1870.749 1818.946 0.00000000 8(1) 7(1) 4347.091 4166.342 0.00012144 9(1) 1(1) 3754.790 3620.228 0.00000000 9(1) 2(1) 2558.302 2519.933 0.00000000 9(1) 3(1) 2080.865 2054.489 0.00000000 9(1) 4(1) 1693.882 1671.439 0.00000000 9(1) 5(1) 1652.615 1614.406 0.00000000 9(1) 6(1) 1355.663 1340.532 0.00000000 9(1) 7(1) 3832.005 3677.220 0.26673667 9(1) 8(1) 1807.008 1770.557 3.47911841 10(1) 1(1) 6307.938 5983.964 0.24053697 10(1) 2(1) 5111.450 4933.427 0.13388013 10(1) 3(1) 4634.013 4450.319 0.66206230 10(1) 4(1) 4247.030 4084.207 0.00281987 10(1) 5(1) 4205.762 4027.415 0.00235442 10(1) 6(1) 3908.811 3753.655 0.14760076 10(1) 7(1) 6385.152 6034.100 0.66484992 10(1) 8(1) 4360.156 4179.141 0.42932697 10(1) 9(1) 3845.070 3690.576 0.16401143 11(1) 1(1) 4215.270 4058.551 0.24915337 11(1) 2(1) 3018.782 2952.538 0.06629615 11(1) 3(1) 2541.344 2482.048 0.24763543 11(1) 4(1) 2154.361 2104.694 0.03569166 11(1) 5(1) 2113.094 2048.577 0.33268473 11(1) 6(1) 1816.142 1773.578 0.07207968 11(1) 7(1) 4292.484 4115.938 0.22901835 11(1) 8(1) 2267.488 2205.404 0.25850773 11(1) 9(1) 1752.401 1713.863 0.01346211 11(1) 10(1) 4305.549 4130.102 0.05223572 12(1) 1(1) 3811.538 3684.003 0.00310096 12(1) 2(1) 2615.050 2577.063 0.07228847 12(1) 3(1) 2137.613 2104.274 1.40291330 12(1) 4(1) 1750.630 1730.881 0.15178438 12(1) 5(1) 1709.363 1672.038 0.40853056 12(1) 6(1) 1412.411 1394.703 0.00437787 12(1) 7(1) 3888.753 3739.794 0.00426909 12(1) 8(1) 1863.757 1821.499 0.27567638 12(1) 9(1) 1348.670 1347.769 0.54968165 12(1) 10(1) 3901.818 3754.877 0.00059744 12(1) 11(1) 1809.150 1777.219 0.90265049 13(1) 1(1) 3415.243 3298.638 0.01770563 13(1) 2(1) 2218.755 2185.588 0.00003843 13(1) 3(1) 1741.318 1720.444 0.01368842 13(1) 4(1) 1354.335 1342.632 0.18162708 13(1) 5(1) 1313.067 1282.237 1.72324261 13(1) 6(1) 1016.116 1023.689 0.01013680 13(1) 7(1) 3492.457 3356.420 0.06864970 13(1) 8(1) 1467.461 1439.594 2.28637392 13(1) 9(1) 952.375 964.866 60.66199814 13(1) 10(1) 3505.522 3370.184 0.05384137 13(1) 11(1) 1412.854 1386.333 9.43559118 13(1) 12(1) 1009.123 1024.760 12.32589467 14(1) 1(1) 6217.538 5914.699 0.36442393 14(1) 2(1) 5021.050 4862.453 0.23169081 14(1) 3(1) 4543.612 4387.043 0.02533063 14(1) 4(1) 4156.629 4013.353 0.05860918 14(1) 5(1) 4115.362 3959.182 0.01846970 14(1) 6(1) 3818.410 3682.135 0.29712105 14(1) 7(1) 6294.752 5970.602 0.46511244 14(1) 8(1) 4269.756 4107.732 0.16556785 14(1) 9(1) 3754.669 3621.000 0.00683667 14(1) 10(1) 6307.817 5983.823 0.00000000 14(1) 11(1) 4215.149 4058.430 0.00000000 14(1) 12(1) 3811.418 3683.231 0.00000000 14(1) 13(1) 3415.122 3298.541 0.00000000 15(1) 1(1) 4526.914 4360.034 0.01038790 15(1) 2(1) 3330.425 3255.558 0.19114993 15(1) 3(1) 2852.988 2769.434 0.45820693 15(1) 4(1) 2466.005 2406.987 0.28774086 15(1) 5(1) 2424.738 2347.728 0.00336479 15(1) 6(1) 2127.786 2075.213 0.00000291 15(1) 7(1) 4604.128 4410.484 0.75976498 15(1) 8(1) 2579.132 2500.910 0.29889065 15(1) 9(1) 2064.045 2022.051 1.39854754 15(1) 10(1) 4617.193 4423.927 0.00000000 15(1) 11(1) 2524.525 2453.997 0.00000000 15(1) 12(1) 2120.794 2077.421 0.00000000 15(1) 13(1) 1724.498 1690.583 0.00000000 15(1) 14(1) 4526.793 4361.073 0.04207872 16(1) 1(1) 4170.698 4017.897 0.04810462 16(1) 2(1) 2974.210 2905.456 0.04603901 16(1) 3(1) 2496.773 2432.103 0.30718014 16(1) 4(1) 2109.790 2057.164 0.25579088 16(1) 5(1) 2068.522 1998.290 0.30473409 16(1) 6(1) 1771.571 1725.322 2.65547653 16(1) 7(1) 4247.913 4072.419 0.01563393 16(1) 8(1) 2222.916 2156.054 0.08113782 16(1) 9(1) 1707.830 1679.061 0.86394843 16(1) 10(1) 4260.978 4086.203 0.00000000 16(1) 11(1) 2168.309 2107.642 0.00000000 16(1) 12(1) 1764.578 1730.508 0.00000000 16(1) 13(1) 1368.282 1348.115 0.00000000 16(1) 14(1) 4170.577 4018.879 0.00031240 16(1) 15(1) 2479.953 2409.026 0.00124712 17(1) 1(1) 4059.513 3904.274 0.00447988 17(1) 2(1) 2863.025 2798.675 0.11174155 17(1) 3(1) 2385.587 2325.261 0.12548388 17(1) 4(1) 1998.605 1946.206 1.23414805 17(1) 5(1) 1957.337 1893.361 1.02721489 17(1) 6(1) 1660.386 1617.664 0.28746894 17(1) 7(1) 4136.727 3960.790 0.03698178 17(1) 8(1) 2111.731 2048.993 0.32620481 17(1) 9(1) 1596.644 1558.634 0.08557464 17(1) 10(1) 4149.792 3974.727 0.00000000 17(1) 11(1) 2057.124 1996.933 0.00000000 17(1) 12(1) 1653.393 1622.412 0.00000000 17(1) 13(1) 1257.097 1237.591 0.00000000 17(1) 14(1) 4059.392 3904.369 0.00701889 17(1) 15(1) 2368.768 2300.208 0.09034604 17(1) 16(1) 2012.552 1967.608 120.54702031 18(1) 1(1) 3612.276 3482.400 0.00207018 18(1) 2(1) 2415.788 2369.529 0.00116044 18(1) 3(1) 1938.351 1901.815 0.09489940 18(1) 4(1) 1551.368 1526.263 1.04040394 18(1) 5(1) 1510.100 1473.819 0.01361467 18(1) 6(1) 1213.149 1195.045 0.50381293 18(1) 7(1) 3689.490 3539.661 0.00005382 18(1) 8(1) 1664.494 1624.546 0.02154655 18(1) 9(1) 1149.408 1138.619 0.09295524 18(1) 10(1) 3702.555 3553.462 0.00000000 18(1) 11(1) 1609.887 1575.346 0.00000000 18(1) 12(1) 1206.156 1199.924 0.00000000 18(1) 13(1) 809.860 814.364 0.00000000 18(1) 14(1) 3612.155 3482.572 0.03264033 18(1) 15(1) 1921.531 1876.123 50.66932038 18(1) 16(1) 1565.315 1528.990 0.00027027 18(1) 17(1) 1454.130 1416.915 0.61792352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000431 RMS 0.000000121 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 --- 0.00349 0.01066 0.03507 0.04001 0.06303 Eigenvalues --- 0.06346 0.06501 0.06522 0.13936 0.20306 Eigenvalues --- 0.22636 0.23838 0.27026 0.34742 0.35214 Eigenvalues --- 0.35292 0.35458 0.87362 Angle between quadratic step and forces= 36.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.05D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77304 -0.00000 0.00000 -0.00000 -0.00000 2.77304 R2 2.97729 0.00000 0.00000 0.00000 0.00000 2.97729 R3 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R4 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R5 2.77304 -0.00000 0.00000 -0.00000 -0.00000 2.77304 R6 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 R7 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R8 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 A1 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A2 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A3 2.05156 0.00000 0.00000 -0.00000 -0.00000 2.05156 A4 2.05156 0.00000 0.00000 -0.00000 -0.00000 2.05156 A5 2.00302 -0.00000 0.00000 -0.00000 -0.00000 2.00302 A6 2.57492 -0.00000 0.00000 -0.00000 -0.00000 2.57492 A7 2.57492 -0.00000 0.00000 -0.00000 -0.00000 2.57492 A8 2.05156 0.00000 0.00000 -0.00000 -0.00000 2.05156 A9 2.05156 0.00000 0.00000 -0.00000 -0.00000 2.05156 A10 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A11 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A12 2.00302 -0.00000 0.00000 -0.00000 -0.00000 2.00302 D1 -1.29156 -0.00000 0.00000 -0.00000 -0.00000 -1.29156 D2 1.29156 0.00000 0.00000 0.00000 0.00000 1.29156 D3 2.50629 0.00000 0.00000 -0.00000 -0.00000 2.50629 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -2.50629 -0.00000 0.00000 0.00000 0.00000 -2.50629 D7 -1.29156 -0.00000 0.00000 -0.00000 -0.00000 -1.29156 D8 1.29156 0.00000 0.00000 0.00000 0.00000 1.29156 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=-8.460870D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5755 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4674 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1959 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8098 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8098 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.5458 -DE/DX = 0.0 ! ! A4 A(3,1,8) 117.5458 -DE/DX = 0.0 ! ! A5 A(7,1,8) 114.7643 -DE/DX = 0.0 ! ! A6 A(1,2,6) 147.5321 -DE/DX = 0.0 ! ! A7 A(3,2,6) 147.5321 -DE/DX = 0.0 ! ! A8 A(1,3,4) 117.5458 -DE/DX = 0.0 ! ! A9 A(1,3,5) 117.5458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8098 -DE/DX = 0.0 ! ! A11 A(2,3,5) 118.8098 -DE/DX = 0.0 ! ! A12 A(4,3,5) 114.7643 -DE/DX = 0.0 ! ! D1 D(7,1,2,6) -74.0008 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) 74.0008 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 143.5999 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) -143.5999 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -74.0008 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 74.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119956D+01 0.304897D+01 0.101703D+02 x 0.600918D+00 0.152738D+01 0.509480D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.103819D+01 -0.263881D+01 -0.880211D+01 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 0.372608D+02 0.552148D+01 0.614348D+01 aniso 0.134714D+02 0.199626D+01 0.222114D+01 xx 0.399528D+02 0.592039D+01 0.658733D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.289468D+02 0.428947D+01 0.477268D+01 zx -0.255041D+01 -0.377932D+00 -0.420506D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.428828D+02 0.635458D+01 0.707042D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04399216 0.00000000 -0.04116239 6 1.44465047 0.00000000 -2.38075524 6 2.93329310 0.00000000 -0.04116239 1 3.88120311 -1.72645287 0.52646862 1 3.88120311 1.72645287 0.52646862 8 1.44465047 0.00000000 -4.64072431 1 -0.99190218 1.72645287 0.52646862 1 -0.99190218 -1.72645287 0.52646862 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119956D+01 0.304897D+01 0.101703D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119956D+01 0.304897D+01 0.101703D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.372608D+02 0.552148D+01 0.614348D+01 aniso 0.134714D+02 0.199626D+01 0.222114D+01 xx 0.384766D+02 0.570164D+01 0.634393D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.289468D+02 0.428947D+01 0.477268D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.443591D+02 0.657333D+01 0.731382D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-25\Freq\RB3LYP\6-311+G(2d,p)\C3H4O1\ESSELMAN\21-Jun -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H4O cyclopropanone\\0,1\C,-0.0310597849,0.,0.007190003 8\C,0.0305168172,0.,1.4733271331\C,1.3325071575,0.,0.7964438984\H,1.91 71148088,0.9135995162,0.7877577271\H,1.9171148088,-0.9135995162,0.7877 577271\O,-0.5685824409,0.,2.5083704178\H,-0.3147187897,-0.9135995162,- 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ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 2 hours 32 minutes 40.6 seconds. Elapsed time: 0 days 2 hours 33 minutes 15.3 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 21 20:53:37 2025.