Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/619952/Gau-10146.inp" -scrdir="/scratch/webmo-5066/619952/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10147. 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 7-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=60gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,VeryTight) Ge om=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,readanharm) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2,80=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=2,22=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=2,22=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; ------------------------------ C4H4N2 pyridazine ultra-anharm ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 6 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.38415 B2 1.39882 B3 1.33619 B4 1.33622 B5 1.39882 B6 1.08745 B7 1.08745 B8 1.0861 B9 1.0861 A1 116.81212 A2 123.83789 A3 119.34998 A4 116.81212 A5 121.26259 A6 121.26259 A7 122.26992 A8 122.26992 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 estimate D2E/DX2 ! ! R2 R(1,6) 1.3988 estimate D2E/DX2 ! ! R3 R(1,10) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3988 estimate D2E/DX2 ! ! R5 R(2,9) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.3362 estimate D2E/DX2 ! ! R7 R(3,8) 1.0874 estimate D2E/DX2 ! ! R8 R(4,5) 1.3362 estimate D2E/DX2 ! ! R9 R(5,6) 1.3362 estimate D2E/DX2 ! ! R10 R(6,7) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.8121 estimate D2E/DX2 ! ! A2 A(2,1,10) 122.2699 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.918 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.8121 estimate D2E/DX2 ! ! A5 A(1,2,9) 122.2699 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.918 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.8379 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.2626 estimate D2E/DX2 ! ! A9 A(4,3,8) 114.8995 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.35 estimate D2E/DX2 ! ! A11 A(4,5,6) 119.35 estimate D2E/DX2 ! ! A12 A(1,6,5) 123.8379 estimate D2E/DX2 ! ! A13 A(1,6,7) 121.2626 estimate D2E/DX2 ! ! A14 A(5,6,7) 114.8995 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D16 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D17 D(4,5,6,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.384146 3 6 0 1.248432 0.000000 2.015106 4 7 0 2.413111 0.000000 1.360182 5 7 0 2.413111 0.000000 0.023964 6 6 0 1.248432 0.000000 -0.630960 7 1 0 1.332815 0.000000 -1.715131 8 1 0 1.332815 0.000000 3.099277 9 1 0 -0.918345 0.000000 1.964025 10 1 0 -0.918345 0.000000 -0.579879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384146 0.000000 3 C 2.370492 1.398818 0.000000 4 N 2.770054 2.413230 1.336190 0.000000 5 N 2.413230 2.770054 2.306756 1.336218 0.000000 6 C 1.398818 2.370492 2.646066 2.306756 1.336190 7 H 2.172112 3.373709 3.731191 3.259538 2.047313 8 H 3.373709 2.172112 1.087450 2.047313 3.259538 9 H 2.168122 1.086102 2.167379 3.385739 3.855183 10 H 1.086102 2.168122 3.380661 3.855183 3.385739 6 7 8 9 10 6 C 0.000000 7 H 1.087450 0.000000 8 H 3.731191 4.814408 0.000000 9 H 3.380661 4.313225 2.521214 0.000000 10 H 2.167379 2.521214 4.313225 2.543904 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.692073 1.180802 2 6 0 0.000000 0.692073 1.180802 3 6 0 0.000000 1.323033 -0.067630 4 7 0 0.000000 0.668109 -1.232309 5 7 0 -0.000000 -0.668109 -1.232309 6 6 0 -0.000000 -1.323033 -0.067630 7 1 0 -0.000000 -2.407204 -0.152013 8 1 0 0.000000 2.407204 -0.152013 9 1 0 0.000000 1.271952 2.099147 10 1 0 -0.000000 -1.271952 2.099147 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2433138 5.9565912 3.0482916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.5974966576 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.28D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365089898 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35537 -14.35511 -10.22678 -10.22675 -10.21614 Alpha occ. eigenvalues -- -10.21553 -1.02512 -0.83734 -0.83639 -0.67382 Alpha occ. eigenvalues -- -0.66792 -0.54619 -0.52611 -0.49044 -0.44070 Alpha occ. eigenvalues -- -0.43802 -0.42544 -0.32334 -0.32009 -0.30527 Alpha occ. eigenvalues -- -0.24848 Alpha virt. eigenvalues -- -0.06817 -0.04675 -0.00653 0.01428 0.02913 Alpha virt. eigenvalues -- 0.04660 0.05002 0.05185 0.07548 0.07817 Alpha virt. eigenvalues -- 0.09264 0.09445 0.09610 0.10943 0.12880 Alpha virt. eigenvalues -- 0.14530 0.14685 0.15670 0.15961 0.18129 Alpha virt. eigenvalues -- 0.18851 0.19109 0.19131 0.20286 0.21577 Alpha virt. eigenvalues -- 0.22437 0.25002 0.25523 0.27251 0.28079 Alpha virt. eigenvalues -- 0.28864 0.30097 0.30811 0.32545 0.37616 Alpha virt. eigenvalues -- 0.44005 0.45183 0.45380 0.45615 0.49729 Alpha virt. eigenvalues -- 0.50603 0.53004 0.54246 0.54319 0.54976 Alpha virt. eigenvalues -- 0.59300 0.59316 0.60088 0.60545 0.65202 Alpha virt. eigenvalues -- 0.67212 0.69127 0.70986 0.75863 0.76626 Alpha virt. eigenvalues -- 0.77544 0.77790 0.79699 0.79821 0.81026 Alpha virt. eigenvalues -- 0.81646 0.83130 0.83433 0.85248 0.89330 Alpha virt. eigenvalues -- 0.92947 0.95311 0.97456 1.00065 1.02070 Alpha virt. eigenvalues -- 1.09656 1.13166 1.15553 1.21597 1.22563 Alpha virt. eigenvalues -- 1.26971 1.29603 1.30698 1.33455 1.35331 Alpha virt. eigenvalues -- 1.35970 1.39753 1.44005 1.44673 1.45834 Alpha virt. eigenvalues -- 1.51137 1.58972 1.64190 1.65280 1.66583 Alpha virt. eigenvalues -- 1.72383 1.77445 1.81962 1.92169 1.92991 Alpha virt. eigenvalues -- 1.96530 2.04882 2.14652 2.16910 2.22035 Alpha virt. eigenvalues -- 2.22876 2.39784 2.50368 2.60555 2.60846 Alpha virt. eigenvalues -- 2.61292 2.66790 2.70337 2.71822 2.79059 Alpha virt. eigenvalues -- 2.79102 2.80048 2.81964 2.95408 3.02903 Alpha virt. eigenvalues -- 3.08952 3.09920 3.10914 3.20387 3.21815 Alpha virt. eigenvalues -- 3.23090 3.25453 3.31423 3.36837 3.38120 Alpha virt. eigenvalues -- 3.42964 3.44154 3.47597 3.51951 3.55127 Alpha virt. eigenvalues -- 3.55675 3.60795 3.61916 3.62824 3.71025 Alpha virt. eigenvalues -- 3.76959 3.80035 3.82676 3.87283 3.87414 Alpha virt. eigenvalues -- 3.96760 3.99088 4.00351 4.41526 4.48290 Alpha virt. eigenvalues -- 4.55046 4.65709 4.84372 4.94753 4.96952 Alpha virt. eigenvalues -- 5.00371 5.05375 5.12201 5.15861 5.17399 Alpha virt. eigenvalues -- 5.19405 5.38842 5.58462 5.85952 23.73054 Alpha virt. eigenvalues -- 23.95309 23.99780 24.06286 35.58410 35.58413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898872 0.523060 -0.018066 -0.055530 0.061232 0.292087 2 C 0.523060 4.898872 0.292087 0.061232 -0.055530 -0.018066 3 C -0.018066 0.292087 5.310003 0.229706 0.084639 -0.257953 4 N -0.055530 0.061232 0.229706 6.595847 0.301455 0.084639 5 N 0.061232 -0.055530 0.084639 0.301455 6.595847 0.229706 6 C 0.292087 -0.018066 -0.257953 0.084639 0.229706 5.310003 7 H -0.090564 0.015854 -0.004467 0.005997 -0.073896 0.463844 8 H 0.015854 -0.090564 0.463844 -0.073896 0.005997 -0.004467 9 H -0.039872 0.400618 -0.027854 0.001667 -0.000423 0.004471 10 H 0.400618 -0.039872 0.004471 -0.000423 0.001667 -0.027854 7 8 9 10 1 C -0.090564 0.015854 -0.039872 0.400618 2 C 0.015854 -0.090564 0.400618 -0.039872 3 C -0.004467 0.463844 -0.027854 0.004471 4 N 0.005997 -0.073896 0.001667 -0.000423 5 N -0.073896 0.005997 -0.000423 0.001667 6 C 0.463844 -0.004467 0.004471 -0.027854 7 H 0.575206 0.000139 -0.000373 -0.002590 8 H 0.000139 0.575206 -0.002590 -0.000373 9 H -0.000373 -0.002590 0.565919 -0.005509 10 H -0.002590 -0.000373 -0.005509 0.565919 Mulliken charges: 1 1 C 0.012309 2 C 0.012309 3 C -0.076409 4 N -0.150694 5 N -0.150694 6 C -0.076409 7 H 0.110848 8 H 0.110848 9 H 0.103946 10 H 0.103946 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116255 2 C 0.116255 3 C 0.034439 4 N -0.150694 5 N -0.150694 6 C 0.034439 Electronic spatial extent (au): = 416.1560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 4.3254 Tot= 4.3254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5311 YY= -29.8341 ZZ= -38.3598 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6228 YY= 5.0743 ZZ= -3.4515 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 20.0851 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6414 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.3380 YYYY= -231.2162 ZZZZ= -274.9229 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.7343 XXZZ= -54.2541 YYZZ= -90.9541 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.075974966576D+02 E-N=-1.030237856185D+03 KE= 2.632327980930D+02 Symmetry A1 KE= 1.305181863270D+02 Symmetry A2 KE= 2.585162856647D+00 Symmetry B1 KE= 5.018086424605D+00 Symmetry B2 KE= 1.251113624847D+02 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 0.002894860 0.000000000 0.002787426 2 6 0.002894860 0.000000000 -0.002787426 3 6 0.000377337 -0.000000000 -0.001854906 4 7 -0.005007704 0.000000000 -0.001920999 5 7 -0.005007704 0.000000000 0.001920999 6 6 0.000377337 -0.000000000 0.001854906 7 1 -0.000140256 0.000000000 0.002054357 8 1 -0.000140256 0.000000000 -0.002054357 9 1 0.001875763 -0.000000000 -0.001103849 10 1 0.001875763 -0.000000000 0.001103849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005007704 RMS 0.001957505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005574680 RMS 0.002084616 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 --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02397 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22376 0.24293 0.35109 Eigenvalues --- 0.35109 0.35267 0.35267 0.43066 0.44778 Eigenvalues --- 0.47193 0.55477 0.55910 0.58065 RFO step: Lambda=-3.66338804D-04 EMin= 2.16221283D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00613110 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 6.16D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61566 -0.00557 0.00000 -0.01148 -0.01147 2.60418 R2 2.64338 -0.00502 0.00000 -0.01092 -0.01092 2.63246 R3 2.05244 -0.00218 0.00000 -0.00616 -0.00616 2.04627 R4 2.64338 -0.00502 0.00000 -0.01092 -0.01092 2.63246 R5 2.05244 -0.00218 0.00000 -0.00616 -0.00616 2.04627 R6 2.52503 -0.00546 0.00000 -0.00941 -0.00941 2.51562 R7 2.05498 -0.00206 0.00000 -0.00586 -0.00586 2.04912 R8 2.52509 -0.00415 0.00000 -0.00717 -0.00718 2.51791 R9 2.52503 -0.00546 0.00000 -0.00941 -0.00941 2.51562 R10 2.05498 -0.00206 0.00000 -0.00586 -0.00586 2.04912 A1 2.03876 0.00040 0.00000 0.00202 0.00202 2.04078 A2 2.13401 -0.00013 0.00000 -0.00057 -0.00057 2.13344 A3 2.11042 -0.00027 0.00000 -0.00144 -0.00145 2.10897 A4 2.03876 0.00040 0.00000 0.00202 0.00202 2.04078 A5 2.13401 -0.00013 0.00000 -0.00057 -0.00057 2.13344 A6 2.11042 -0.00027 0.00000 -0.00144 -0.00145 2.10897 A7 2.16138 -0.00069 0.00000 -0.00306 -0.00306 2.15832 A8 2.11643 0.00036 0.00000 0.00165 0.00165 2.11809 A9 2.00537 0.00032 0.00000 0.00140 0.00140 2.00678 A10 2.08305 0.00029 0.00000 0.00104 0.00104 2.08409 A11 2.08305 0.00029 0.00000 0.00104 0.00104 2.08409 A12 2.16138 -0.00069 0.00000 -0.00306 -0.00306 2.15832 A13 2.11643 0.00036 0.00000 0.00165 0.00165 2.11809 A14 2.00537 0.00032 0.00000 0.00140 0.00140 2.00678 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005575 0.000002 NO RMS Force 0.002085 0.000001 NO Maximum Displacement 0.013123 0.000006 NO RMS Displacement 0.006132 0.000004 NO Predicted change in Energy=-1.833130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004502 0.000000 0.003036 2 6 0 0.004502 -0.000000 1.381110 3 6 0 1.246506 -0.000000 2.011972 4 7 0 2.406167 -0.000000 1.358283 5 7 0 2.406167 0.000000 0.025863 6 6 0 1.246506 0.000000 -0.627826 7 1 0 1.330254 0.000000 -1.708937 8 1 0 1.330254 -0.000000 3.093083 9 1 0 -0.911417 -0.000000 1.958723 10 1 0 -0.911417 0.000000 -0.574577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378074 0.000000 3 C 2.361863 1.393040 0.000000 4 N 2.757660 2.401773 1.331211 0.000000 5 N 2.401773 2.757660 2.299879 1.332421 0.000000 6 C 1.393040 2.361863 2.639798 2.299879 1.331211 7 H 2.165287 3.362441 3.721851 3.250450 2.041352 8 H 3.362441 2.165287 1.084350 2.041352 3.250450 9 H 2.159541 1.082841 2.158580 3.371482 3.839572 10 H 1.082841 2.159541 3.368511 3.839572 3.371482 6 7 8 9 10 6 C 0.000000 7 H 1.084350 0.000000 8 H 3.721851 4.802020 0.000000 9 H 3.368511 4.298467 2.512342 0.000000 10 H 2.158580 2.512342 4.298467 2.533300 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.689037 1.174929 2 6 0 0.000000 0.689037 1.174929 3 6 0 0.000000 1.319899 -0.067075 4 7 0 0.000000 0.666210 -1.226736 5 7 0 -0.000000 -0.666210 -1.226736 6 6 0 -0.000000 -1.319899 -0.067075 7 1 0 -0.000000 -2.401010 -0.150823 8 1 0 0.000000 2.401010 -0.150823 9 1 0 0.000000 1.266650 2.090848 10 1 0 -0.000000 -1.266650 2.090848 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2788035 6.0123707 3.0713497 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3662034486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365270575 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000218949 0.000000000 0.000142837 2 6 -0.000218949 0.000000000 -0.000142837 3 6 0.000630827 -0.000000000 0.000297430 4 7 -0.000240548 0.000000000 -0.000683836 5 7 -0.000240548 0.000000000 0.000683836 6 6 0.000630827 -0.000000000 -0.000297430 7 1 -0.000023808 0.000000000 -0.000124472 8 1 -0.000023808 0.000000000 0.000124472 9 1 -0.000147521 -0.000000000 0.000063697 10 1 -0.000147521 -0.000000000 -0.000063697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683836 RMS 0.000273511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538875 RMS 0.000166706 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-1.83D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.6818D-01 8.4136D-02 Trust test= 9.86D-01 RLast= 2.80D-02 DXMaxT set to 1.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02396 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.22000 0.22014 0.24293 0.35109 Eigenvalues --- 0.35159 0.35267 0.35645 0.43056 0.47163 Eigenvalues --- 0.47806 0.53244 0.55469 0.58438 RFO step: Lambda=-2.66180208D-06 EMin= 2.16223947D-02 Quartic linear search produced a step of -0.01801. Iteration 1 RMS(Cart)= 0.00048291 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.01D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60418 0.00020 0.00021 0.00018 0.00039 2.60457 R2 2.63246 0.00045 0.00020 0.00073 0.00092 2.63339 R3 2.04627 0.00016 0.00011 0.00028 0.00040 2.04667 R4 2.63246 0.00045 0.00020 0.00073 0.00092 2.63339 R5 2.04627 0.00016 0.00011 0.00028 0.00040 2.04667 R6 2.51562 -0.00014 0.00017 -0.00050 -0.00033 2.51529 R7 2.04912 0.00012 0.00011 0.00019 0.00030 2.04942 R8 2.51791 -0.00054 0.00013 -0.00116 -0.00103 2.51688 R9 2.51562 -0.00014 0.00017 -0.00050 -0.00033 2.51529 R10 2.04912 0.00012 0.00011 0.00019 0.00030 2.04942 A1 2.04078 -0.00004 -0.00004 0.00020 0.00017 2.04094 A2 2.13344 -0.00001 0.00001 -0.00025 -0.00024 2.13320 A3 2.10897 0.00004 0.00003 0.00004 0.00007 2.10904 A4 2.04078 -0.00004 -0.00004 0.00020 0.00017 2.04094 A5 2.13344 -0.00001 0.00001 -0.00025 -0.00024 2.13320 A6 2.10897 0.00004 0.00003 0.00004 0.00007 2.10904 A7 2.15832 -0.00022 0.00006 -0.00099 -0.00094 2.15738 A8 2.11809 0.00007 -0.00003 0.00029 0.00026 2.11835 A9 2.00678 0.00014 -0.00003 0.00070 0.00068 2.00746 A10 2.08409 0.00025 -0.00002 0.00079 0.00077 2.08486 A11 2.08409 0.00025 -0.00002 0.00079 0.00077 2.08486 A12 2.15832 -0.00022 0.00006 -0.00099 -0.00094 2.15738 A13 2.11809 0.00007 -0.00003 0.00029 0.00026 2.11835 A14 2.00678 0.00014 -0.00003 0.00070 0.00068 2.00746 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000539 0.000002 NO RMS Force 0.000167 0.000001 NO Maximum Displacement 0.001289 0.000006 NO RMS Displacement 0.000483 0.000004 NO Predicted change in Energy=-1.392516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004477 0.000000 0.002933 2 6 0 0.004477 -0.000000 1.381213 3 6 0 1.246809 -0.000000 2.012505 4 7 0 2.405813 -0.000000 1.358012 5 7 0 2.405813 0.000000 0.026134 6 6 0 1.246809 0.000000 -0.628359 7 1 0 1.330669 0.000000 -1.709619 8 1 0 1.330669 -0.000000 3.093765 9 1 0 -0.911756 -0.000000 1.958721 10 1 0 -0.911756 0.000000 -0.574575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378280 0.000000 3 C 2.362577 1.393528 0.000000 4 N 2.757291 2.401448 1.331034 0.000000 5 N 2.401448 2.757291 2.299773 1.331877 0.000000 6 C 1.393528 2.362577 2.640864 2.299773 1.331034 7 H 2.166015 3.363336 3.723069 3.250583 2.041757 8 H 3.363336 2.166015 1.084507 2.041757 3.250583 9 H 2.159766 1.083050 2.159235 3.371515 3.839421 10 H 1.083050 2.159766 3.369330 3.839421 3.371515 6 7 8 9 10 6 C 0.000000 7 H 1.084507 0.000000 8 H 3.723069 4.803384 0.000000 9 H 3.369330 4.299440 2.513323 0.000000 10 H 2.159235 2.513323 4.299440 2.533295 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.689140 1.174919 2 6 0 0.000000 0.689140 1.174919 3 6 0 0.000000 1.320432 -0.067413 4 7 0 0.000000 0.665939 -1.226417 5 7 0 -0.000000 -0.665939 -1.226417 6 6 0 -0.000000 -1.320432 -0.067413 7 1 0 0.000000 -2.401692 -0.151273 8 1 0 0.000000 2.401692 -0.151273 9 1 0 -0.000000 1.266648 2.091152 10 1 0 -0.000000 -1.266648 2.091152 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2761802 6.0136947 3.0710672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3580120903 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365272174 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000067332 0.000000000 0.000071596 2 6 -0.000067332 0.000000000 -0.000071596 3 6 0.000129298 -0.000000000 0.000023384 4 7 -0.000017606 0.000000000 -0.000203129 5 7 -0.000017606 0.000000000 0.000203129 6 6 0.000129298 -0.000000000 -0.000023384 7 1 -0.000016312 0.000000000 0.000001423 8 1 -0.000016312 0.000000000 -0.000001423 9 1 -0.000028047 -0.000000000 -0.000007424 10 1 -0.000028047 -0.000000000 0.000007424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203129 RMS 0.000068120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195764 RMS 0.000040265 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-06 DEPred=-1.39D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-03 DXNew= 1.6818D-01 8.3737D-03 Trust test= 1.15D+00 RLast= 2.79D-03 DXMaxT set to 1.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02396 0.15539 0.16000 0.16000 Eigenvalues --- 0.16006 0.22000 0.23139 0.24294 0.35021 Eigenvalues --- 0.35109 0.35267 0.35680 0.39495 0.43057 Eigenvalues --- 0.48480 0.52488 0.55472 0.58156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83876332D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17665 -0.17665 Iteration 1 RMS(Cart)= 0.00012096 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.33D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60457 -0.00006 0.00007 -0.00021 -0.00014 2.60443 R2 2.63339 0.00009 0.00016 0.00010 0.00026 2.63365 R3 2.04667 0.00002 0.00007 0.00000 0.00007 2.04674 R4 2.63339 0.00009 0.00016 0.00010 0.00026 2.63365 R5 2.04667 0.00002 0.00007 0.00000 0.00007 2.04674 R6 2.51529 -0.00001 -0.00006 -0.00000 -0.00006 2.51523 R7 2.04942 -0.00000 0.00005 -0.00006 -0.00001 2.04941 R8 2.51688 -0.00020 -0.00018 -0.00028 -0.00047 2.51642 R9 2.51529 -0.00001 -0.00006 -0.00000 -0.00006 2.51523 R10 2.04942 -0.00000 0.00005 -0.00006 -0.00001 2.04941 A1 2.04094 -0.00003 0.00003 -0.00009 -0.00006 2.04089 A2 2.13320 -0.00001 -0.00004 -0.00010 -0.00014 2.13307 A3 2.10904 0.00003 0.00001 0.00018 0.00019 2.10923 A4 2.04094 -0.00003 0.00003 -0.00009 -0.00006 2.04089 A5 2.13320 -0.00001 -0.00004 -0.00010 -0.00014 2.13307 A6 2.10904 0.00003 0.00001 0.00018 0.00019 2.10923 A7 2.15738 0.00000 -0.00017 0.00014 -0.00002 2.15736 A8 2.11835 -0.00002 0.00005 -0.00016 -0.00012 2.11823 A9 2.00746 0.00002 0.00012 0.00002 0.00014 2.00760 A10 2.08486 0.00002 0.00014 -0.00005 0.00008 2.08494 A11 2.08486 0.00002 0.00014 -0.00005 0.00008 2.08494 A12 2.15738 0.00000 -0.00017 0.00014 -0.00002 2.15736 A13 2.11835 -0.00002 0.00005 -0.00016 -0.00012 2.11823 A14 2.00746 0.00002 0.00012 0.00002 0.00014 2.00760 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000196 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-9.193818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004433 0.000000 0.002971 2 6 0 0.004433 -0.000000 1.381175 3 6 0 1.246925 -0.000000 2.012461 4 7 0 2.405848 -0.000000 1.357889 5 7 0 2.405848 0.000000 0.026257 6 6 0 1.246925 0.000000 -0.628315 7 1 0 1.330718 0.000000 -1.709576 8 1 0 1.330718 -0.000000 3.093722 9 1 0 -0.911911 -0.000000 1.958578 10 1 0 -0.911911 0.000000 -0.574432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378205 0.000000 3 C 2.362591 1.393667 0.000000 4 N 2.757281 2.401528 1.331002 0.000000 5 N 2.401528 2.757281 2.299588 1.331631 0.000000 6 C 1.393667 2.362591 2.640775 2.299588 1.331002 7 H 2.166068 3.363299 3.722980 3.250422 2.041818 8 H 3.363299 2.166068 1.084503 2.041818 3.250422 9 H 2.159649 1.083088 2.159509 3.371699 3.839451 10 H 1.083088 2.159649 3.369360 3.839451 3.371699 6 7 8 9 10 6 C 0.000000 7 H 1.084503 0.000000 8 H 3.722980 4.803298 0.000000 9 H 3.369360 4.299388 2.513551 0.000000 10 H 2.159509 2.513551 4.299388 2.533010 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.689102 1.174991 2 6 0 0.000000 0.689102 1.174991 3 6 0 0.000000 1.320388 -0.067502 4 7 0 0.000000 0.665816 -1.226424 5 7 0 -0.000000 -0.665816 -1.226424 6 6 0 -0.000000 -1.320388 -0.067502 7 1 0 0.000000 -2.401649 -0.151295 8 1 0 0.000000 2.401649 -0.151295 9 1 0 -0.000000 1.266505 2.091334 10 1 0 -0.000000 -1.266505 2.091334 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2769442 6.0132385 3.0711311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610016976 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365272260 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000005597 0.000000000 -0.000015868 2 6 0.000005597 0.000000000 0.000015868 3 6 -0.000009617 -0.000000000 0.000010606 4 7 0.000000715 0.000000000 -0.000004478 5 7 0.000000715 0.000000000 0.000004478 6 6 -0.000009617 -0.000000000 -0.000010606 7 1 -0.000003687 0.000000000 0.000001940 8 1 -0.000003687 0.000000000 -0.000001940 9 1 0.000006992 -0.000000000 -0.000000621 10 1 0.000006992 -0.000000000 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015868 RMS 0.000006193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015556 RMS 0.000004790 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= -8.64D-08 DEPred=-9.19D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 7.71D-04 DXMaxT set to 1.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02396 0.15164 0.16000 0.16000 Eigenvalues --- 0.16170 0.22000 0.22850 0.24294 0.35109 Eigenvalues --- 0.35222 0.35267 0.35825 0.41752 0.43057 Eigenvalues --- 0.48927 0.52188 0.55472 0.58146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.42260933D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.96575 0.03425 0.00000 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.50D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60443 0.00002 0.00000 0.00002 0.00003 2.60446 R2 2.63365 -0.00001 -0.00001 -0.00001 -0.00002 2.63363 R3 2.04674 -0.00001 -0.00000 -0.00001 -0.00002 2.04672 R4 2.63365 -0.00001 -0.00001 -0.00001 -0.00002 2.63363 R5 2.04674 -0.00001 -0.00000 -0.00001 -0.00002 2.04672 R6 2.51523 0.00000 0.00000 0.00001 0.00001 2.51524 R7 2.04941 -0.00000 0.00000 -0.00001 -0.00001 2.04941 R8 2.51642 0.00000 0.00002 -0.00001 0.00001 2.51642 R9 2.51523 0.00000 0.00000 0.00001 0.00001 2.51524 R10 2.04941 -0.00000 0.00000 -0.00001 -0.00001 2.04941 A1 2.04089 0.00000 0.00000 0.00001 0.00001 2.04090 A2 2.13307 0.00000 0.00000 0.00001 0.00001 2.13308 A3 2.10923 -0.00001 -0.00001 -0.00002 -0.00003 2.10921 A4 2.04089 0.00000 0.00000 0.00001 0.00001 2.04090 A5 2.13307 0.00000 0.00000 0.00001 0.00001 2.13308 A6 2.10923 -0.00001 -0.00001 -0.00002 -0.00003 2.10921 A7 2.15736 -0.00001 0.00000 -0.00003 -0.00003 2.15733 A8 2.11823 -0.00000 0.00000 -0.00001 -0.00001 2.11822 A9 2.00760 0.00001 -0.00000 0.00004 0.00004 2.00763 A10 2.08494 0.00000 -0.00000 0.00002 0.00001 2.08495 A11 2.08494 0.00000 -0.00000 0.00002 0.00001 2.08495 A12 2.15736 -0.00001 0.00000 -0.00003 -0.00003 2.15733 A13 2.11823 -0.00000 0.00000 -0.00001 -0.00001 2.11822 A14 2.00760 0.00001 -0.00000 0.00004 0.00004 2.00763 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.326646D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004447 0.000000 0.002963 2 6 0 0.004447 -0.000000 1.381183 3 6 0 1.246920 -0.000000 2.012480 4 7 0 2.405838 -0.000000 1.357890 5 7 0 2.405838 0.000000 0.026256 6 6 0 1.246920 0.000000 -0.628334 7 1 0 1.330689 0.000000 -1.709593 8 1 0 1.330689 -0.000000 3.093739 9 1 0 -0.911882 -0.000000 1.958591 10 1 0 -0.911882 0.000000 -0.574445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378219 0.000000 3 C 2.362603 1.393655 0.000000 4 N 2.757264 2.401504 1.331006 0.000000 5 N 2.401504 2.757264 2.299603 1.331634 0.000000 6 C 1.393655 2.362603 2.640813 2.299603 1.331006 7 H 2.166049 3.363304 3.723016 3.250446 2.041842 8 H 3.363304 2.166049 1.084500 2.041842 3.250446 9 H 2.159662 1.083079 2.159475 3.371663 3.839425 10 H 1.083079 2.159662 3.369363 3.839425 3.371663 6 7 8 9 10 6 C 0.000000 7 H 1.084500 0.000000 8 H 3.723016 4.803333 0.000000 9 H 3.369363 4.299384 2.513501 0.000000 10 H 2.159475 2.513501 4.299384 2.533035 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.689110 1.174976 2 6 0 0.000000 0.689110 1.174976 3 6 0 -0.000000 1.320407 -0.067497 4 7 0 -0.000000 0.665817 -1.226415 5 7 0 -0.000000 -0.665817 -1.226415 6 6 0 -0.000000 -1.320407 -0.067497 7 1 0 -0.000000 -2.401666 -0.151266 8 1 0 0.000000 2.401666 -0.151266 9 1 0 0.000000 1.266518 2.091305 10 1 0 -0.000000 -1.266518 2.091305 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2768087 6.0133639 3.0711314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609848234 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365272261 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000002299 0.000000000 -0.000003095 2 6 0.000002299 0.000000000 0.000003095 3 6 -0.000005770 -0.000000000 -0.000000371 4 7 0.000003488 0.000000000 -0.000005969 5 7 0.000003488 0.000000000 0.000005969 6 6 -0.000005770 -0.000000000 0.000000371 7 1 0.000000068 0.000000000 0.000000305 8 1 0.000000068 0.000000000 -0.000000305 9 1 -0.000000086 -0.000000000 0.000000074 10 1 -0.000000086 -0.000000000 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000002533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004793 RMS 0.000001304 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= -1.38D-09 DEPred=-1.33D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.53D-05 DXMaxT set to 1.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02396 0.15241 0.16000 0.16000 Eigenvalues --- 0.16049 0.22000 0.24114 0.24294 0.35109 Eigenvalues --- 0.35267 0.35297 0.35522 0.39502 0.43057 Eigenvalues --- 0.44974 0.53261 0.55472 0.60492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.35939757D-10. 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= 2.16222148D-02 Quartic linear search produced a step of 0.03996. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.75D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60446 0.00000 0.00000 0.00000 0.00000 2.60446 R2 2.63363 -0.00000 -0.00000 -0.00001 -0.00001 2.63362 R3 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R4 2.63363 -0.00000 -0.00000 -0.00001 -0.00001 2.63362 R5 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R6 2.51524 0.00000 0.00000 0.00001 0.00001 2.51524 R7 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R8 2.51642 -0.00000 0.00000 -0.00001 -0.00001 2.51641 R9 2.51524 0.00000 0.00000 0.00001 0.00001 2.51524 R10 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 A2 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A3 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A4 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 A5 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A6 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A7 2.15733 0.00000 -0.00000 0.00000 0.00000 2.15733 A8 2.11822 -0.00000 -0.00000 -0.00000 -0.00000 2.11822 A9 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 A10 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A11 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A12 2.15733 0.00000 -0.00000 0.00000 0.00000 2.15733 A13 2.11822 -0.00000 -0.00000 -0.00000 -0.00000 2.11822 A14 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.220937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004448 0.000000 0.002962 2 6 0 0.004448 -0.000000 1.381184 3 6 0 1.246918 -0.000000 2.012478 4 7 0 2.405840 -0.000000 1.357888 5 7 0 2.405840 0.000000 0.026258 6 6 0 1.246918 0.000000 -0.628332 7 1 0 1.330686 0.000000 -1.709591 8 1 0 1.330686 -0.000000 3.093737 9 1 0 -0.911880 -0.000000 1.958593 10 1 0 -0.911880 0.000000 -0.574447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378222 0.000000 3 C 2.362602 1.393651 0.000000 4 N 2.757264 2.401505 1.331010 0.000000 5 N 2.401505 2.757264 2.299602 1.331629 0.000000 6 C 1.393651 2.362602 2.640810 2.299602 1.331010 7 H 2.166044 3.363302 3.723012 3.250444 2.041845 8 H 3.363302 2.166044 1.084499 2.041845 3.250444 9 H 2.159665 1.083079 2.159471 3.371664 3.839425 10 H 1.083079 2.159665 3.369361 3.839425 3.371664 6 7 8 9 10 6 C 0.000000 7 H 1.084499 0.000000 8 H 3.723012 4.803329 0.000000 9 H 3.369361 4.299382 2.513495 0.000000 10 H 2.159471 2.513495 4.299382 2.533041 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.689111 1.174975 2 6 0 0.000000 0.689111 1.174975 3 6 0 -0.000000 1.320405 -0.067495 4 7 0 -0.000000 0.665815 -1.226417 5 7 0 -0.000000 -0.665815 -1.226417 6 6 0 -0.000000 -1.320405 -0.067495 7 1 0 -0.000000 -2.401664 -0.151263 8 1 0 0.000000 2.401664 -0.151263 9 1 0 0.000000 1.266520 2.091304 10 1 0 -0.000000 -1.266520 2.091304 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2768202 6.0133603 3.0711332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610441633 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365272262 A.U. after 3 cycles NFock= 3 Conv=0.65D-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 0.000001111 0.000000000 -0.000001218 2 6 0.000001111 0.000000000 0.000001218 3 6 -0.000002972 -0.000000000 0.000000143 4 7 0.000001853 0.000000000 -0.000003603 5 7 0.000001853 0.000000000 0.000003603 6 6 -0.000002972 -0.000000000 -0.000000143 7 1 0.000000350 0.000000000 -0.000000004 8 1 0.000000350 0.000000000 0.000000004 9 1 -0.000000342 -0.000000000 0.000000001 10 1 -0.000000342 -0.000000000 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002882 RMS 0.000000686 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= -1.09D-10 DEPred=-7.22D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.79D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02396 0.15332 0.16000 0.16000 Eigenvalues --- 0.17034 0.22000 0.22017 0.24294 0.25538 Eigenvalues --- 0.35109 0.35267 0.35301 0.36211 0.43009 Eigenvalues --- 0.43057 0.53125 0.53823 0.55472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.25140800D-11. 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= 2.16222158D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.86D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60446 0.00000 0.00000 0.00001 0.00001 2.60447 R2 2.63362 -0.00000 0.00000 -0.00001 -0.00001 2.63361 R3 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R4 2.63362 -0.00000 0.00000 -0.00001 -0.00001 2.63361 R5 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R6 2.51524 0.00000 0.00000 0.00001 0.00001 2.51525 R7 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R8 2.51641 -0.00000 0.00000 -0.00001 -0.00001 2.51640 R9 2.51524 0.00000 0.00000 0.00001 0.00001 2.51525 R10 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 A2 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A3 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A4 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 A5 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.15733 0.00000 0.00000 0.00000 0.00000 2.15733 A8 2.11822 0.00000 0.00000 0.00000 0.00000 2.11822 A9 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 A10 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A11 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A12 2.15733 0.00000 0.00000 0.00000 0.00000 2.15733 A13 2.11822 0.00000 0.00000 0.00000 0.00000 2.11822 A14 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.086222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004449 0.000000 0.002961 2 6 0 0.004449 -0.000000 1.381185 3 6 0 1.246916 -0.000000 2.012478 4 7 0 2.405841 -0.000000 1.357885 5 7 0 2.405841 0.000000 0.026261 6 6 0 1.246916 0.000000 -0.628332 7 1 0 1.330687 0.000000 -1.709590 8 1 0 1.330687 -0.000000 3.093736 9 1 0 -0.911881 -0.000000 1.958594 10 1 0 -0.911881 0.000000 -0.574448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378225 0.000000 3 C 2.362601 1.393648 0.000000 4 N 2.757264 2.401506 1.331014 0.000000 5 N 2.401506 2.757264 2.299600 1.331623 0.000000 6 C 1.393648 2.362601 2.640809 2.299600 1.331014 7 H 2.166043 3.363303 3.723010 3.250440 2.041846 8 H 3.363303 2.166043 1.084499 2.041846 3.250440 9 H 2.159667 1.083079 2.159470 3.371666 3.839426 10 H 1.083079 2.159667 3.369360 3.839426 3.371666 6 7 8 9 10 6 C 0.000000 7 H 1.084499 0.000000 8 H 3.723010 4.803327 0.000000 9 H 3.369360 4.299383 2.513496 0.000000 10 H 2.159470 2.513496 4.299383 2.533042 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.689112 1.174975 2 6 0 0.000000 0.689112 1.174975 3 6 0 -0.000000 1.320405 -0.067493 4 7 0 -0.000000 0.665812 -1.226418 5 7 0 -0.000000 -0.665812 -1.226418 6 6 0 -0.000000 -1.320405 -0.067493 7 1 0 -0.000000 -2.401663 -0.151264 8 1 0 0.000000 2.401663 -0.151264 9 1 0 0.000000 1.266521 2.091304 10 1 0 -0.000000 -1.266521 2.091304 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2768286 6.0133557 3.0711340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610708127 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365272262 A.U. after 4 cycles NFock= 4 Conv=0.78D-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 0.000000207 0.000000000 0.000000266 2 6 0.000000207 0.000000000 -0.000000266 3 6 -0.000000507 -0.000000000 0.000000182 4 7 0.000000131 0.000000000 -0.000000091 5 7 0.000000131 0.000000000 0.000000091 6 6 -0.000000507 -0.000000000 -0.000000182 7 1 0.000000238 0.000000000 -0.000000004 8 1 0.000000238 0.000000000 0.000000004 9 1 -0.000000069 -0.000000000 -0.000000137 10 1 -0.000000069 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000507 RMS 0.000000184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000116 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= -4.63D-11 DEPred=-4.09D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.92D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.02162 0.02167 0.02209 0.02237 0.02251 Eigenvalues --- 0.02321 0.02396 0.14480 0.15682 0.16000 Eigenvalues --- 0.16000 0.21816 0.22000 0.24294 0.27608 Eigenvalues --- 0.35109 0.35267 0.35319 0.35845 0.42455 Eigenvalues --- 0.43057 0.52464 0.53428 0.55472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.48306959D-12. 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= 2.16222149D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60447 -0.00000 0.00000 -0.00000 -0.00000 2.60447 R2 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R3 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R4 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R5 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R6 2.51525 0.00000 0.00000 0.00000 0.00000 2.51525 R7 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R8 2.51640 -0.00000 0.00000 -0.00000 -0.00000 2.51640 R9 2.51525 0.00000 0.00000 0.00000 0.00000 2.51525 R10 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 A2 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A3 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A4 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 A5 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.15733 -0.00000 0.00000 -0.00000 -0.00000 2.15733 A8 2.11822 0.00000 0.00000 0.00000 0.00000 2.11822 A9 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 A10 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A11 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A12 2.15733 -0.00000 0.00000 -0.00000 -0.00000 2.15733 A13 2.11822 0.00000 0.00000 0.00000 0.00000 2.11822 A14 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.452420D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3782 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3936 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3936 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.331 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3316 -DE/DX = 0.0 ! ! R9 R(5,6) 1.331 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.9349 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.2164 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9349 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.2164 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.8487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6061 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.3651 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.0288 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.459 -DE/DX = 0.0 ! ! A11 A(4,5,6) 119.459 -DE/DX = 0.0 ! ! A12 A(1,6,5) 123.6061 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.3651 -DE/DX = 0.0 ! ! A14 A(5,6,7) 115.0288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004449 0.000000 0.002961 2 6 0 0.004449 -0.000000 1.381185 3 6 0 1.246916 -0.000000 2.012478 4 7 0 2.405841 -0.000000 1.357885 5 7 0 2.405841 0.000000 0.026261 6 6 0 1.246916 0.000000 -0.628332 7 1 0 1.330687 0.000000 -1.709590 8 1 0 1.330687 -0.000000 3.093736 9 1 0 -0.911881 -0.000000 1.958594 10 1 0 -0.911881 0.000000 -0.574448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378225 0.000000 3 C 2.362601 1.393648 0.000000 4 N 2.757264 2.401506 1.331014 0.000000 5 N 2.401506 2.757264 2.299600 1.331623 0.000000 6 C 1.393648 2.362601 2.640809 2.299600 1.331014 7 H 2.166043 3.363303 3.723010 3.250440 2.041846 8 H 3.363303 2.166043 1.084499 2.041846 3.250440 9 H 2.159667 1.083079 2.159470 3.371666 3.839426 10 H 1.083079 2.159667 3.369360 3.839426 3.371666 6 7 8 9 10 6 C 0.000000 7 H 1.084499 0.000000 8 H 3.723010 4.803327 0.000000 9 H 3.369360 4.299383 2.513496 0.000000 10 H 2.159470 2.513496 4.299383 2.533042 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.689112 1.174975 2 6 0 0.000000 0.689112 1.174975 3 6 0 -0.000000 1.320405 -0.067493 4 7 0 -0.000000 0.665812 -1.226418 5 7 0 -0.000000 -0.665812 -1.226418 6 6 0 -0.000000 -1.320405 -0.067493 7 1 0 -0.000000 -2.401663 -0.151264 8 1 0 0.000000 2.401663 -0.151264 9 1 0 0.000000 1.266521 2.091304 10 1 0 -0.000000 -1.266521 2.091304 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2768286 6.0133557 3.0711340 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45585 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59450 0.59455 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76779 Alpha virt. eigenvalues -- 0.77845 0.77853 0.79798 0.79826 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35996 Alpha virt. eigenvalues -- 1.36380 1.40022 1.44081 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65569 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92798 1.93624 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15228 2.17529 2.22658 Alpha virt. eigenvalues -- 2.23673 2.40515 2.51293 2.61236 2.61237 Alpha virt. eigenvalues -- 2.62109 2.67021 2.70635 2.72211 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08299 3.10099 3.10647 3.20112 3.21997 Alpha virt. eigenvalues -- 3.23247 3.25082 3.31201 3.36918 3.38154 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62950 3.71675 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83293 3.88082 3.88088 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01071 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84468 4.94737 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59679 5.88563 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01381 24.07983 35.59036 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900597 0.520450 -0.016084 -0.056207 0.063008 0.288770 2 C 0.520450 4.900597 0.288770 0.063008 -0.056207 -0.016084 3 C -0.016084 0.288770 5.312906 0.227540 0.085972 -0.261890 4 N -0.056207 0.063008 0.227540 6.595420 0.302897 0.085972 5 N 0.063008 -0.056207 0.085972 0.302897 6.595420 0.227540 6 C 0.288770 -0.016084 -0.261890 0.085972 0.227540 5.312906 7 H -0.092359 0.016136 -0.004899 0.005991 -0.075104 0.466784 8 H 0.016136 -0.092359 0.466784 -0.075104 0.005991 -0.004899 9 H -0.040576 0.402258 -0.028775 0.001795 -0.000521 0.004692 10 H 0.402258 -0.040576 0.004692 -0.000521 0.001795 -0.028775 7 8 9 10 1 C -0.092359 0.016136 -0.040576 0.402258 2 C 0.016136 -0.092359 0.402258 -0.040576 3 C -0.004899 0.466784 -0.028775 0.004692 4 N 0.005991 -0.075104 0.001795 -0.000521 5 N -0.075104 0.005991 -0.000521 0.001795 6 C 0.466784 -0.004899 0.004692 -0.028775 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567693 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014008 2 C 0.014008 3 C -0.075016 4 N -0.150791 5 N -0.150791 6 C -0.075016 7 H 0.109680 8 H 0.109680 9 H 0.102118 10 H 0.102118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116126 2 C 0.116126 3 C 0.034665 4 N -0.150791 5 N -0.150791 6 C 0.034665 Electronic spatial extent (au): = 413.6341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4806 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.9217 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1396 ZZZZ= -272.8802 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.3710 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.083610708127D+02 E-N=-1.031836188943D+03 KE= 2.633275417583D+02 Symmetry A1 KE= 1.305765156077D+02 Symmetry A2 KE= 2.588358254498D+00 Symmetry B1 KE= 5.024027578541D+00 Symmetry B2 KE= 1.251386403175D+02 B after Tr= 0.002605 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,6,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.37822467 B2=1.39364839 B3=1.33101422 B4=1.33162346 B5=1.39364839 B6=1.08449913 B7=1.08449913 B8=1.08307923 B9=1.08307923 A1=116.93491578 A2=123.60612556 A3=119.45895865 A4=116.93491578 A5=121.36508821 A6=121.36508821 A7=122.21635004 A8=122.21635004 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-2-34\FOpt\RB3LYP\6-311+G(2d,p)\C4H4N2\BESSELMAN\07-Ju n-2020\0\\#N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,Ver yTight) Geom=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,readan harm)\\C4H4N2 pyridazine ultra-anharm\\0,1\C,0.0044486482,0.,0.0029606 629\C,0.0044486482,0.,1.3811853365\C,1.2469163632,0.,2.0124775117\N,2. 4058413541,0.,1.3578847305\N,2.4058413541,0.,0.0262612689\C,1.24691636 32,0.,-0.6283315123\H,1.3306874938,0.,-1.7095903888\H,1.3306874938,0., 3.0937363881\H,-0.9118808587,0.,1.9585940707\H,-0.9118808587,0.,-0.574 4480713\\Version=ES64L-G16RevC.01\State=1-A1\HF=-264.3652723\RMSD=7.76 7e-09\RMSF=1.842e-07\Dipole=-1.6967703,0.,0.\Quadrupole=-2.5877701,-1. 1597607,3.7475308,0.,0.,0.\PG=C02V [SGV(C4H4N2)]\\@ The archive entry for this job was punched. I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 7 minutes 43.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 05:51:49 2020. 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=2,22=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=2,72=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,72=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=2,22=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=1,72=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=1,72=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-5066/619952/Gau-10147.chk" ------------------------------ C4H4N2 pyridazine ultra-anharm ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0044486482,0.,0.0029606629 C,0,0.0044486482,0.,1.3811853365 C,0,1.2469163632,0.,2.0124775117 N,0,2.4058413541,0.,1.3578847305 N,0,2.4058413541,0.,0.0262612689 C,0,1.2469163632,0.,-0.6283315123 H,0,1.3306874938,0.,-1.7095903888 H,0,1.3306874938,0.,3.0937363881 H,0,-0.9118808587,0.,1.9585940707 H,0,-0.9118808587,0.,-0.5744480713 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) 1.3782 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3936 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3936 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.331 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3316 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.331 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.9349 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 122.2164 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 120.8487 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.9349 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.2164 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.8487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.6061 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.3651 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 115.0288 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.459 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 119.459 calculate D2E/DX2 analytically ! ! A12 A(1,6,5) 123.6061 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.3651 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 115.0288 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004449 0.000000 0.002961 2 6 0 0.004449 -0.000000 1.381185 3 6 0 1.246916 -0.000000 2.012478 4 7 0 2.405841 -0.000000 1.357885 5 7 0 2.405841 0.000000 0.026261 6 6 0 1.246916 0.000000 -0.628332 7 1 0 1.330687 0.000000 -1.709590 8 1 0 1.330687 -0.000000 3.093736 9 1 0 -0.911881 -0.000000 1.958594 10 1 0 -0.911881 0.000000 -0.574448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378225 0.000000 3 C 2.362601 1.393648 0.000000 4 N 2.757264 2.401506 1.331014 0.000000 5 N 2.401506 2.757264 2.299600 1.331623 0.000000 6 C 1.393648 2.362601 2.640809 2.299600 1.331014 7 H 2.166043 3.363303 3.723010 3.250440 2.041846 8 H 3.363303 2.166043 1.084499 2.041846 3.250440 9 H 2.159667 1.083079 2.159470 3.371666 3.839426 10 H 1.083079 2.159667 3.369360 3.839426 3.371666 6 7 8 9 10 6 C 0.000000 7 H 1.084499 0.000000 8 H 3.723010 4.803327 0.000000 9 H 3.369360 4.299383 2.513496 0.000000 10 H 2.159470 2.513496 4.299383 2.533042 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.689112 1.174975 2 6 0 0.000000 0.689112 1.174975 3 6 0 -0.000000 1.320405 -0.067493 4 7 0 -0.000000 0.665812 -1.226418 5 7 0 -0.000000 -0.665812 -1.226418 6 6 0 -0.000000 -1.320405 -0.067493 7 1 0 -0.000000 -2.401663 -0.151264 8 1 0 0.000000 2.401663 -0.151264 9 1 0 0.000000 1.266521 2.091304 10 1 0 -0.000000 -1.266521 2.091304 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2768286 6.0133557 3.0711340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610708127 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -264.365272262 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88892389D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=190588244. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.93D-14 5.56D-09 XBig12= 8.24D+01 6.04D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.93D-14 5.56D-09 XBig12= 4.17D+01 1.81D+00. 18 vectors produced by pass 2 Test12= 1.93D-14 5.56D-09 XBig12= 1.00D+00 1.98D-01. 18 vectors produced by pass 3 Test12= 1.93D-14 5.56D-09 XBig12= 1.25D-02 1.95D-02. 18 vectors produced by pass 4 Test12= 1.93D-14 5.56D-09 XBig12= 6.83D-05 1.66D-03. 18 vectors produced by pass 5 Test12= 1.93D-14 5.56D-09 XBig12= 2.11D-07 1.30D-04. 13 vectors produced by pass 6 Test12= 1.93D-14 5.56D-09 XBig12= 4.75D-10 5.24D-06. 3 vectors produced by pass 7 Test12= 1.93D-14 5.56D-09 XBig12= 9.35D-13 1.87D-07. 2 vectors produced by pass 8 Test12= 1.93D-14 5.56D-09 XBig12= 2.04D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 126 with 18 vectors. Isotropic polarizability for W= 0.000000 57.34 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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45585 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59450 0.59455 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76779 Alpha virt. eigenvalues -- 0.77845 0.77853 0.79798 0.79826 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35996 Alpha virt. eigenvalues -- 1.36380 1.40022 1.44081 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65569 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92798 1.93624 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15228 2.17529 2.22658 Alpha virt. eigenvalues -- 2.23673 2.40515 2.51293 2.61236 2.61237 Alpha virt. eigenvalues -- 2.62109 2.67021 2.70635 2.72211 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08299 3.10099 3.10647 3.20112 3.21997 Alpha virt. eigenvalues -- 3.23247 3.25082 3.31201 3.36918 3.38154 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62950 3.71675 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83293 3.88082 3.88088 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01071 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84468 4.94737 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59679 5.88563 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01381 24.07983 35.59036 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900597 0.520450 -0.016084 -0.056207 0.063008 0.288770 2 C 0.520450 4.900597 0.288770 0.063008 -0.056207 -0.016084 3 C -0.016084 0.288770 5.312906 0.227540 0.085972 -0.261890 4 N -0.056207 0.063008 0.227540 6.595420 0.302898 0.085972 5 N 0.063008 -0.056207 0.085972 0.302898 6.595420 0.227540 6 C 0.288770 -0.016084 -0.261890 0.085972 0.227540 5.312906 7 H -0.092359 0.016136 -0.004899 0.005991 -0.075104 0.466784 8 H 0.016136 -0.092359 0.466784 -0.075104 0.005991 -0.004899 9 H -0.040576 0.402258 -0.028775 0.001795 -0.000521 0.004692 10 H 0.402258 -0.040576 0.004692 -0.000521 0.001795 -0.028775 7 8 9 10 1 C -0.092359 0.016136 -0.040576 0.402258 2 C 0.016136 -0.092359 0.402258 -0.040576 3 C -0.004899 0.466784 -0.028775 0.004692 4 N 0.005991 -0.075104 0.001795 -0.000521 5 N -0.075104 0.005991 -0.000521 0.001795 6 C 0.466784 -0.004899 0.004692 -0.028775 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567693 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014008 2 C 0.014008 3 C -0.075016 4 N -0.150791 5 N -0.150791 6 C -0.075016 7 H 0.109680 8 H 0.109680 9 H 0.102118 10 H 0.102118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116126 2 C 0.116126 3 C 0.034665 4 N -0.150791 5 N -0.150791 6 C 0.034665 APT charges: 1 1 C -0.002065 2 C -0.002065 3 C 0.116569 4 N -0.196514 5 N -0.196514 6 C 0.116569 7 H 0.035500 8 H 0.035500 9 H 0.046511 10 H 0.046511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152069 4 N -0.196514 5 N -0.196514 6 C 0.152069 Electronic spatial extent (au): = 413.6341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4806 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 19.9217 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1396 ZZZZ= -272.8802 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.3710 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.083610708127D+02 E-N=-1.031836190551D+03 KE= 2.633275423422D+02 Symmetry A1 KE= 1.305765158422D+02 Symmetry A2 KE= 2.588358289386D+00 Symmetry B1 KE= 5.024027717835D+00 Symmetry B2 KE= 1.251386404928D+02 Exact polarizability: 35.793 0.000 69.955 0.000 0.000 66.280 Approx polarizability: 54.511 0.000 115.520 0.000 -0.000 113.869 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 --- -5.2626 -2.6691 -0.0009 -0.0008 -0.0008 2.1780 Low frequencies --- 374.9185 376.7853 637.4385 Diagonal vibrational polarizability: 3.7085832 0.4091394 0.7099174 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 A2 B2 Frequencies -- 374.9185 376.7853 637.4385 Red. masses -- 2.9656 4.0981 7.7992 Frc consts -- 0.2456 0.3428 1.8671 IR Inten -- 8.8470 0.0000 0.0448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.00 0.26 0.00 0.00 0.00 -0.26 0.28 2 6 -0.10 0.00 0.00 -0.26 -0.00 0.00 -0.00 -0.26 -0.28 3 6 0.24 0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.19 4 7 -0.14 -0.00 0.00 0.24 0.00 0.00 0.00 0.22 -0.25 5 7 -0.14 -0.00 -0.00 -0.24 -0.00 -0.00 -0.00 0.22 0.25 6 6 0.24 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.01 0.19 7 1 0.57 -0.00 -0.00 -0.15 0.00 0.00 0.00 0.04 -0.20 8 1 0.57 0.00 -0.00 0.15 0.00 -0.00 0.00 0.04 0.20 9 1 -0.30 0.00 0.00 -0.59 0.00 0.00 -0.00 -0.06 -0.41 10 1 -0.30 -0.00 0.00 0.59 0.00 -0.00 -0.00 -0.06 0.41 4 5 6 A1 B1 A2 Frequencies -- 683.1382 759.8350 774.4455 Red. masses -- 6.8680 1.1350 5.3927 Frc consts -- 1.8884 0.3861 1.9056 IR Inten -- 2.8925 43.2074 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.26 -0.07 -0.00 0.00 -0.21 0.00 -0.00 2 6 -0.00 0.03 -0.26 -0.07 -0.00 0.00 0.21 0.00 -0.00 3 6 -0.00 0.37 0.00 -0.03 -0.00 0.00 -0.24 0.00 -0.00 4 7 -0.00 0.01 0.23 0.02 0.00 -0.00 0.29 0.00 0.00 5 7 0.00 -0.01 0.23 0.02 -0.00 -0.00 -0.29 -0.00 0.00 6 6 -0.00 -0.37 0.00 -0.03 0.00 0.00 0.24 -0.00 -0.00 7 1 0.00 -0.36 -0.10 0.40 -0.00 0.00 0.46 -0.00 0.00 8 1 0.00 0.36 -0.10 0.40 0.00 -0.00 -0.46 -0.00 0.00 9 1 0.00 -0.32 -0.04 0.58 0.00 -0.00 0.32 -0.00 -0.00 10 1 0.00 0.32 -0.04 0.58 -0.00 -0.00 -0.32 0.00 0.00 7 8 9 A2 B1 A1 Frequencies -- 942.3493 980.3161 1005.7966 Red. masses -- 1.2599 1.4255 6.9858 Frc consts -- 0.6592 0.8071 4.1637 IR Inten -- 0.0000 0.0303 7.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.00 0.08 -0.00 0.00 -0.00 -0.03 0.22 2 6 0.05 0.00 -0.00 0.08 0.00 0.00 -0.00 0.03 0.22 3 6 0.09 0.00 0.00 -0.11 0.00 -0.00 0.00 0.27 -0.03 4 7 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.29 -0.20 5 7 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.29 -0.20 6 6 -0.09 -0.00 0.00 -0.11 -0.00 -0.00 0.00 -0.27 -0.03 7 1 0.57 -0.00 0.00 0.58 -0.00 0.00 -0.00 -0.31 0.13 8 1 -0.57 -0.00 0.00 0.58 0.00 -0.00 -0.00 0.31 0.13 9 1 -0.40 0.00 0.00 -0.38 -0.00 0.00 0.00 -0.13 0.35 10 1 0.40 0.00 -0.00 -0.38 -0.00 0.00 0.00 0.13 0.35 10 11 12 A2 B2 B2 Frequencies -- 1015.3004 1062.7458 1086.2086 Red. masses -- 1.3331 6.0512 1.9556 Frc consts -- 0.8096 4.0267 1.3594 IR Inten -- 0.0000 0.5648 1.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.00 -0.09 0.27 0.00 -0.07 -0.03 2 6 -0.10 0.00 0.00 0.00 -0.09 -0.27 -0.00 -0.07 0.03 3 6 0.06 0.00 0.00 0.00 0.15 0.01 0.00 0.17 -0.05 4 7 0.02 0.00 -0.00 -0.00 -0.07 0.32 0.00 -0.06 -0.02 5 7 -0.02 -0.00 -0.00 -0.00 -0.07 -0.32 -0.00 -0.06 0.02 6 6 -0.06 -0.00 -0.00 0.00 0.15 -0.01 -0.00 0.17 0.05 7 1 0.40 -0.00 -0.00 -0.00 0.15 -0.00 0.00 0.16 0.27 8 1 -0.40 -0.00 0.00 -0.00 0.15 0.00 -0.00 0.16 -0.27 9 1 0.57 -0.00 0.00 -0.00 0.22 -0.47 0.00 -0.51 0.31 10 1 -0.57 0.00 0.00 0.00 0.22 0.47 -0.00 -0.51 -0.31 13 14 15 A1 A1 A1 Frequencies -- 1088.7644 1173.8325 1177.1468 Red. masses -- 2.3537 2.6581 1.4404 Frc consts -- 1.6439 2.1579 1.1760 IR Inten -- 11.3175 0.0201 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.10 0.00 0.03 0.03 0.00 -0.07 -0.05 2 6 0.00 -0.15 -0.10 -0.00 -0.03 0.03 -0.00 0.07 -0.05 3 6 -0.00 -0.08 0.05 0.00 -0.04 -0.15 -0.00 0.03 0.10 4 7 -0.00 0.13 0.01 -0.00 0.15 0.14 0.00 -0.00 -0.05 5 7 0.00 -0.13 0.01 0.00 -0.15 0.14 -0.00 0.00 -0.05 6 6 -0.00 0.08 0.05 -0.00 0.04 -0.15 0.00 -0.03 0.10 7 1 0.00 0.04 0.56 0.00 0.03 -0.09 0.00 -0.06 0.40 8 1 0.00 -0.04 0.56 -0.00 -0.03 -0.09 0.00 0.06 0.40 9 1 -0.00 -0.36 0.01 0.00 0.55 -0.34 0.00 0.47 -0.30 10 1 -0.00 0.36 0.01 -0.00 -0.55 -0.34 -0.00 -0.47 -0.30 16 17 18 B2 B2 A1 Frequencies -- 1314.5461 1445.1599 1479.9967 Red. masses -- 1.4311 1.8186 1.9921 Frc consts -- 1.4570 2.2378 2.5709 IR Inten -- 2.5751 16.7574 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 -0.09 -0.08 -0.00 0.01 0.06 2 6 -0.00 -0.02 0.01 0.00 -0.09 0.08 -0.00 -0.01 0.06 3 6 0.00 -0.07 -0.04 -0.00 0.09 0.08 -0.00 0.04 -0.16 4 7 0.00 0.08 0.06 0.00 -0.04 -0.07 0.00 -0.11 0.02 5 7 -0.00 0.08 -0.06 0.00 -0.04 0.07 -0.00 0.11 0.02 6 6 0.00 -0.07 0.04 -0.00 0.09 -0.08 0.00 -0.04 -0.16 7 1 -0.00 -0.12 0.68 0.00 0.06 0.29 -0.00 -0.11 0.66 8 1 -0.00 -0.12 -0.68 -0.00 0.06 -0.29 0.00 0.11 0.66 9 1 -0.00 -0.03 0.02 -0.00 0.53 -0.30 0.00 -0.04 0.10 10 1 -0.00 -0.03 -0.02 0.00 0.53 0.30 0.00 0.04 0.10 19 20 21 B2 A1 B2 Frequencies -- 1602.1655 1608.5467 3163.0684 Red. masses -- 4.5574 4.8353 1.0879 Frc consts -- 6.8925 7.3712 6.4128 IR Inten -- 3.7075 4.5292 6.9292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.22 -0.00 0.36 0.07 -0.00 0.02 -0.03 2 6 0.00 0.09 -0.22 0.00 -0.36 0.07 0.00 0.02 0.03 3 6 0.00 -0.02 0.30 -0.00 0.13 0.05 0.00 -0.05 0.01 4 7 -0.00 -0.03 -0.12 0.00 -0.11 -0.06 0.00 0.00 -0.00 5 7 0.00 -0.03 0.12 -0.00 0.11 -0.06 -0.00 0.00 0.00 6 6 0.00 -0.02 -0.30 0.00 -0.13 0.05 -0.00 -0.05 -0.01 7 1 0.00 -0.10 0.44 -0.00 -0.11 -0.26 0.00 0.59 0.05 8 1 0.00 -0.10 -0.44 0.00 0.11 -0.26 -0.00 0.59 -0.05 9 1 -0.00 -0.37 0.05 0.00 0.32 -0.39 -0.00 -0.20 -0.32 10 1 0.00 -0.37 -0.05 -0.00 -0.32 -0.39 0.00 -0.20 0.32 22 23 24 A1 B2 A1 Frequencies -- 3167.3986 3180.2052 3192.8210 Red. masses -- 1.0900 1.0926 1.0990 Frc consts -- 6.4430 6.5103 6.6010 IR Inten -- 0.0864 16.6092 7.5642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.03 0.05 -0.00 0.03 -0.05 2 6 -0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.00 -0.03 -0.05 3 6 -0.00 0.06 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 4 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.06 -0.01 -0.00 -0.03 -0.00 -0.00 0.02 0.00 7 1 0.00 0.67 0.05 0.00 0.38 0.03 -0.00 -0.21 -0.02 8 1 0.00 -0.67 0.05 -0.00 0.38 -0.03 -0.00 0.21 -0.02 9 1 0.00 0.11 0.18 0.00 0.31 0.51 0.00 0.36 0.57 10 1 0.00 -0.11 0.18 -0.00 0.31 -0.51 0.00 -0.36 0.57 ------------------- - 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 80.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 287.524373 300.122144 587.646517 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) 0.30124 0.28860 0.14739 Rotational constants (GHZ): 6.27683 6.01336 3.07113 Zero-point vibrational energy 199135.9 (Joules/Mol) 47.59463 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 539.42 542.11 917.13 982.88 1093.23 (Kelvin) 1114.25 1355.83 1410.46 1447.12 1460.79 1529.05 1562.81 1566.49 1688.88 1693.65 1891.34 2079.26 2129.39 2305.16 2314.34 4550.95 4557.18 4575.61 4593.76 Zero-point correction= 0.075847 (Hartree/Particle) Thermal correction to Energy= 0.080087 Thermal correction to Enthalpy= 0.081031 Thermal correction to Gibbs Free Energy= 0.049116 Sum of electronic and zero-point Energies= -264.289425 Sum of electronic and thermal Energies= -264.285186 Sum of electronic and thermal Enthalpies= -264.284241 Sum of electronic and thermal Free Energies= -264.316156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.255 15.562 67.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.054 Rotational 0.889 2.981 24.054 Vibrational 48.478 9.601 4.062 Vibration 1 0.746 1.524 1.060 Vibration 2 0.747 1.520 1.052 Q Log10(Q) Ln(Q) Total Bot 0.255866D-22 -22.591987 -52.019973 Total V=0 0.197298D+13 12.295123 28.310566 Vib (Bot) 0.225558D-34 -34.646741 -79.777069 Vib (Bot) 1 0.483958D+00 -0.315192 -0.725756 Vib (Bot) 2 0.480939D+00 -0.317910 -0.732016 Vib (V=0) 0.173928D+01 0.240369 0.553470 Vib (V=0) 1 0.119586D+01 0.077679 0.178862 Vib (V=0) 2 0.119376D+01 0.076917 0.177107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281445D+08 7.449394 17.152863 Rotational 0.403051D+05 4.605360 10.604233 ================================================== 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 = 0.835622 Inertia moments : X= 164.55778 , Y= 84.04276 , Z= 80.51502 Representation : Il Representation, Iz < Iy < Ix Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X 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 9 Vibrations with frequencies: 3192.82 3167.40 1608.55 1480.00 1177.15 1173.83 1088.76 1005.80 683.14 Representation A2 ----------------- X Rotation 4 Vibrations with frequencies: 1015.30 942.35 774.45 376.79 Representation B1 ----------------- X Translation Y Rotation 3 Vibrations with frequencies: 980.32 759.83 374.92 Representation B2 ----------------- Y Translation Z Rotation 8 Vibrations with frequencies: 3180.21 3163.07 1602.17 1445.16 1314.55 1086.21 1062.75 637.44 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) | 16| 13| 24| 9| 15| 12| 11| 14| 8| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 10| 23| 22| 7| 6| 5| 21| 20| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 19| 3| 18| 2| 17| 1| ----+------+------+------+------+------+------+ 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 0.000000D+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 0.154565D-01 -0.142853D-01 0.543287D+00 0.462072D+00 -0.279397D+00 18 0.961565D-02 -0.211523D-02 -0.107835D+00 0.646511D+00 0.582671D+00 19 0.180274D+00 0.560935D+00 -0.552856D+00 -0.198361D+00 0.558462D-01 20 -0.835794D+00 0.142117D+00 0.294620D-01 0.267787D+00 0.120550D+00 21 -0.201795D+00 0.697347D+00 0.160657D+00 -0.289058D+00 -0.170868D+00 22 -0.416303D+00 -0.353314D+00 -0.231348D+00 -0.312120D+00 0.434699D+00 23 0.189970D+00 0.460919D-01 0.215360D+00 0.105623D+00 0.478295D+00 24 0.510734D-01 0.216582D+00 0.510827D+00 -0.251247D+00 0.306328D+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 0.000000D+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 -0.452794D+00 0.412333D+00 0.130708D+00 0.143864D+00 0.000000D+00 18 0.365678D+00 0.265188D+00 0.165777D-01 -0.162701D+00 0.000000D+00 19 0.239189D+00 -0.464259D-01 -0.416342D-01 -0.493596D+00 0.000000D+00 20 -0.638744D-01 0.416913D+00 0.131674D-01 -0.126770D+00 0.000000D+00 21 0.126560D+00 -0.244662D+00 -0.108269D+00 0.496815D+00 0.000000D+00 22 -0.392851D+00 0.380351D+00 -0.862257D-01 -0.235634D+00 0.000000D+00 23 -0.518255D+00 -0.499373D+00 0.394898D+00 0.397382D-01 0.000000D+00 24 0.378165D+00 0.181707D-02 0.712595D-01 0.620070D+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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 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 -0.452319D+00 -0.645987D-01 0.140395D-01 0.741726D+00 0.231541D+00 15 0.648449D+00 0.248255D+00 0.356479D+00 0.454730D+00 -0.490400D-01 16 -0.123472D+00 -0.253491D-01 -0.750576D-01 -0.187236D+00 0.721129D+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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 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 0.000000D+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 0.355314D+00 0.176146D+00 0.926503D-01 0.146317D+00 0.000000D+00 15 -0.190142D+00 0.354934D+00 0.348444D-01 -0.135188D+00 0.000000D+00 16 -0.482040D+00 0.430057D+00 -0.428786D-02 -0.778774D-01 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.605136D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.322412D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.539842D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.152720D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358349D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.258672D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.100501D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.983949D-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 0.000000D+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 -0.353589D+00 0.414610D-01 0.151598D+00 0.000000D+00 0.000000D+00 18 0.305812D+00 -0.259796D-01 -0.931065D-01 0.000000D+00 0.000000D+00 19 0.367788D+00 -0.664264D+00 -0.123371D+00 0.000000D+00 0.000000D+00 20 0.579312D+00 -0.158209D+00 0.247058D+00 0.000000D+00 0.000000D+00 21 0.515438D+00 0.520344D+00 -0.301282D-01 0.000000D+00 0.000000D+00 22 0.173873D-01 -0.217338D+00 -0.288114D+00 0.000000D+00 0.000000D+00 23 -0.154993D-01 -0.153428D+00 0.894575D+00 0.000000D+00 0.000000D+00 24 -0.210630D+00 -0.435656D+00 0.889308D-01 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+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 -0.252521D+00 -0.648404D+00 0.520451D+00 0.631706D-01 -0.276053D+00 11 0.523845D+00 -0.681138D+00 -0.221855D+00 0.152163D-01 0.214616D+00 12 0.854890D-02 -0.132486D+00 -0.660635D+00 0.384729D+00 -0.137394D+00 13 -0.732247D-01 -0.109549D+00 -0.282981D+00 -0.202611D+00 -0.398436D+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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 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 -0.398584D+00 0.356302D-01 0.139287D-01 -0.663904D-01 0.000000D+00 11 0.307278D+00 0.189055D-01 -0.127267D+00 0.234844D+00 0.000000D+00 12 -0.440844D+00 -0.146967D+00 -0.986685D-01 -0.391619D+00 0.000000D+00 13 0.165009D+00 0.710068D+00 0.401695D+00 0.998610D-01 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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+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 -0.196388D+00 -0.660370D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 -0.819130D+00 -0.224438D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 -0.136514D+00 0.282149D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.469481D+00 -0.511947D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 -0.455041D-01 0.722639D-02 22 0.000000D+00 0.000000D+00 0.000000D+00 -0.220561D-01 -0.358825D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 -0.199671D+00 0.138139D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.947866D-01 -0.154763D+00 16 17 18 19 20 16 0.000000D+00 17 -0.573227D-01 0.000000D+00 18 -0.258733D+00 0.000000D+00 0.000000D+00 19 0.242513D-01 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.259591D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.376972D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.783858D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.324196D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 -0.122980D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 72 Coriolis couplings larger than .100D-02 along the X axis 59 Coriolis couplings larger than .100D-02 along the Y axis 60 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) 3.23425 -0.00000 1.81818 0.00000 -0.00000 1.41607 Q( 2) -1.77549 0.00000 0.65530 0.00000 -0.00000 -2.43079 Q( 3) 0.15424 -0.00000 -2.15922 0.00000 0.00000 2.31345 Q( 4) 1.20364 0.00000 2.04949 -0.00000 0.00000 -0.84585 Q( 5) 3.97613 -0.00000 -2.02587 0.00000 -0.00000 6.00201 Q( 6) -3.44402 -0.00000 -6.05782 -0.00000 0.00000 2.61379 Q( 7) -9.24263 0.00000 -4.34852 0.00000 -0.00000 -4.89411 Q( 8) 22.95538 -0.00000 11.12991 -0.00000 -0.00000 11.82547 Q( 9) -1.76045 -0.00000 -11.83162 0.00000 0.00000 10.07117 Q( 10) 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Q( 11) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Q( 12) 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Q( 13) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 Q( 14) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Q( 15) 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 Q( 16) 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Q( 17) -0.00000 -0.00000 -0.00000 -0.00000 -1.00502 -0.00000 Q( 18) -0.00000 -0.00000 0.00000 0.00000 0.89751 -0.00000 Q( 19) 0.00000 -0.00000 -0.00000 -0.00000 -1.72082 0.00000 Q( 20) -0.00000 0.00000 -0.00000 -0.00000 -0.91749 0.00000 Q( 21) 0.00000 0.00000 0.00000 0.00000 5.59052 -0.00000 Q( 22) 0.00000 -0.00000 0.00000 -0.00000 -3.11164 0.00000 Q( 23) 0.00000 -0.00000 0.00000 0.00000 0.54411 0.00000 Q( 24) -0.00000 -0.00000 -0.00000 -0.00000 -10.84580 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(z) B(y) C(x) Q( 1) -0.00003 -0.00005 -0.00003 Q( 2) -0.00009 -0.00001 -0.00003 Q( 3) -0.00021 -0.00003 -0.00002 Q( 4) -0.00005 -0.00024 -0.00009 Q( 5) -0.00019 -0.00017 -0.00016 Q( 6) -0.00035 -0.00020 -0.00017 Q( 7) -0.00018 -0.00017 -0.00037 Q( 8) -0.00022 -0.00014 0.00007 Q( 9) 0.00021 -0.00010 -0.00031 Q( 10) 0.00041 0.00040 -0.00000 Q( 11) 0.00022 0.00027 -0.00000 Q( 12) -0.00002 0.00001 -0.00000 Q( 13) 0.00035 0.00033 -0.00000 Q( 14) 0.00027 0.00045 -0.00000 Q( 15) 0.00021 0.00019 -0.00000 Q( 16) 0.00034 0.00031 -0.00000 Q( 17) -0.00004 -0.00004 -0.00003 Q( 18) -0.00007 -0.00002 -0.00003 Q( 19) -0.00003 -0.00022 -0.00002 Q( 20) -0.00017 -0.00014 0.00008 Q( 21) -0.00005 -0.00029 -0.00000 Q( 22) -0.00025 -0.00021 0.00018 Q( 23) -0.00013 -0.00026 0.00048 Q( 24) -0.00011 0.00011 0.00040 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(z) B(y) C(x) Q( 1) -0.97410 -1.61499 -0.77351 Q( 2) -2.63452 -0.16758 -0.78145 Q( 3) -6.41423 -0.88197 -0.45905 Q( 4) -1.48466 -7.23613 -2.71428 Q( 5) -5.75996 -5.10643 -4.70083 Q( 6) -10.46162 -5.93078 -5.02437 Q( 7) -5.32647 -5.10527 -11.10507 Q( 8) -6.51230 -4.30145 2.11358 Q( 9) 6.27457 -2.99847 -9.35109 Q( 10) 12.23854 12.01469 -0.00000 Q( 11) 6.71266 8.10810 -0.00000 Q( 12) -0.70619 0.32042 -0.00000 Q( 13) 10.55558 9.89906 -0.00000 Q( 14) 7.94748 13.47113 -0.00000 Q( 15) 6.43718 5.62838 -0.00000 Q( 16) 10.28037 9.40841 -0.00000 Q( 17) -1.29331 -1.34513 -0.77589 Q( 18) -2.22150 -0.54364 -0.75827 Q( 19) -0.75476 -6.45525 -0.64478 Q( 20) -5.14463 -4.14800 2.49126 Q( 21) -1.54442 -8.71201 -0.11446 Q( 22) -7.62694 -6.17081 5.26091 Q( 23) -3.81968 -7.94021 14.36454 Q( 24) -3.14874 3.31895 11.86881 ================================================== 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 -0.1869129939D-06 -0.5603510588D-02 TauP bbaa -0.2115139360D-06 -0.6341028277D-02 TauP bbbb -0.1813162072D-06 -0.5435723144D-02 TauP ccaa -0.3053694909D-07 -0.9154747029D-03 TauP ccbb -0.3425194454D-07 -0.1026847464D-02 TauP cccc -0.1624448765D-07 -0.4869974881D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.8356219543 | [2B-A-C]/[A-C] Delta : 0.9178109772 | [B-C]/[A-C] Sigma : 23.3341877108 | [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 : 0.4602865014D-07 0.1379904216D-02 DELTA K : 0.2704271479D-07 0.8107201939D-03 DELTA JK : -0.6901024302D-07 -0.2068875038D-02 delta J : -0.3497991689D-09 -0.1048671527D-04 delta K : -0.7910348086D-07 -0.2371462696D-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 0.209372465 0.209372618 6276.83318 b 0.200583955 0.200583788 6013.35069 c 0.102442004 0.102442017 3071.13442 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4774110861D-07 0.1431242430D-02 DJK -0.7928499380D-07 -0.2376904317D-02 DK 0.3560500711D-07 0.1067411260D-02 dJ -0.3497991689D-09 -0.1048671527D-04 R5 -0.4070867998D-09 -0.1220415523D-04 R6 0.8562292316D-09 0.2566910660D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4772366267D-07 0.1430719414D-02 D JK : -0.7918031817D-07 -0.2373766221D-02 D K : 0.3551777742D-07 0.1064796179D-02 d 1 : 0.3497991689D-09 0.1048671527D-04 d 2 : 0.8475062624D-09 0.2540759856D-04 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 0.209372465 0.209372463 6276.82854 b 0.200583955 0.200583950 6013.35553 c 0.102442004 0.102442009 3071.13417 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4532905181D-07 0.1358930786D-02 DJK -0.7353213134D-07 -0.2204437840D-02 DK 0.3226420145D-07 0.9672564257D-03 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4774110861D-07 0.1431242430D-02 DJK -0.7928499380D-07 -0.2376904317D-02 DK 0.3560500711D-07 0.1067411260D-02 dJ -0.3497991689D-09 -0.1048671527D-04 R5 -0.4070867998D-09 -0.1220415523D-04 R6 0.8562292316D-09 0.2566910660D-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 0.018855 0.018855 0.096622 2 0.019006 0.019006 0.098179 3 0.037425 0.037457 0.380678 4 0.040676 0.040740 0.449680 5 0.051140 0.051490 0.710827 6 0.051285 0.051642 0.714847 7 0.055292 0.055873 0.830917 8 0.059853 0.060794 0.973655 9 0.088122 0.094895 2.110611 10 0.059292 0.060183 0.955512 11 0.063883 0.065251 1.109179 12 0.077733 0.081526 1.642266 13 0.159772 0.221686 6.938048 14 0.061408 0.062501 1.024927 15 0.079227 0.083384 1.706030 16 0.160567 0.223464 7.007314 17 0.018929 0.018930 0.097390 18 0.019032 0.019032 0.098448 19 0.037574 0.037607 0.383717 20 0.041656 0.041734 0.471621 21 0.045795 0.045956 0.569998 22 0.055422 0.056011 0.834832 23 0.056645 0.057321 0.872100 24 0.094440 0.103576 2.424090 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.037836 0.042504 Y(1) (Angs) 0.029439 0.029873 Z(1) (Angs) 0.033615 0.034335 X(2) (Angs) 0.037836 0.042504 Y(2) (Angs) 0.029439 0.029873 Z(2) (Angs) 0.033615 0.034335 X(3) (Angs) 0.037890 0.042341 Y(3) (Angs) 0.034275 0.034906 Z(3) (Angs) 0.028156 0.028399 X(4) (Angs) 0.035763 0.040707 Y(4) (Angs) 0.028312 0.028691 Z(4) (Angs) 0.031635 0.032283 X(5) (Angs) 0.035763 0.040707 Y(5) (Angs) 0.028312 0.028691 Z(5) (Angs) 0.031635 0.032283 X(6) (Angs) 0.037890 0.042341 Y(6) (Angs) 0.034275 0.034906 Z(6) (Angs) 0.028156 0.028399 X(7) (Angs) 0.140600 0.148943 Y(7) (Angs) 0.078125 0.078408 Z(7) (Angs) 0.110853 0.111195 X(8) (Angs) 0.140600 0.148943 Y(8) (Angs) 0.078125 0.078408 Z(8) (Angs) 0.110853 0.111195 X(9) (Angs) 0.142392 0.150991 Y(9) (Angs) 0.105364 0.105803 Z(9) (Angs) 0.090416 0.090893 X(10) (Angs) 0.142392 0.150991 Y(10) (Angs) 0.105364 0.105803 Z(10) (Angs) 0.090416 0.090893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000214 0.000000000 0.000000251 2 6 0.000000214 0.000000000 -0.000000251 3 6 -0.000000558 -0.000000000 0.000000201 4 7 0.000000161 0.000000000 -0.000000112 5 7 0.000000161 -0.000000000 0.000000112 6 6 -0.000000558 -0.000000000 -0.000000201 7 1 0.000000241 0.000000000 -0.000000003 8 1 0.000000241 0.000000000 0.000000003 9 1 -0.000000058 -0.000000000 -0.000000140 10 1 -0.000000058 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000558 RMS 0.000000197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609510486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000069 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000045 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365271312 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88891673D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.58D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18908 0.19125 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27280 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45586 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54431 0.54679 0.54941 Alpha virt. eigenvalues -- 0.59450 0.59455 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76778 Alpha virt. eigenvalues -- 0.77845 0.77854 0.79797 0.79826 0.81305 Alpha virt. eigenvalues -- 0.81960 0.83112 0.83431 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97615 1.00173 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31081 1.33677 1.35995 Alpha virt. eigenvalues -- 1.36380 1.40022 1.44081 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51603 1.59214 1.64564 1.65567 1.66775 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92797 1.93624 Alpha virt. eigenvalues -- 1.96728 2.05156 2.15228 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40515 2.51292 2.61236 2.61236 Alpha virt. eigenvalues -- 2.62109 2.67020 2.70635 2.72211 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10647 3.20112 3.21997 Alpha virt. eigenvalues -- 3.23246 3.25083 3.31202 3.36918 3.38154 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47836 3.52466 3.55096 Alpha virt. eigenvalues -- 3.56001 3.60930 3.62738 3.62953 3.71675 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83293 3.88082 3.88088 Alpha virt. eigenvalues -- 3.97361 3.99460 4.01071 4.41995 4.49479 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84469 4.94737 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88563 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01381 24.07983 35.59036 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900612 0.520438 -0.016068 -0.056214 0.063015 0.288752 2 C 0.520438 4.900612 0.288752 0.063015 -0.056214 -0.016068 3 C -0.016068 0.288752 5.312929 0.227530 0.085980 -0.261907 4 N -0.056214 0.063015 0.227530 6.595430 0.302887 0.085980 5 N 0.063015 -0.056214 0.085980 0.302887 6.595430 0.227530 6 C 0.288752 -0.016068 -0.261907 0.085980 0.227530 5.312929 7 H -0.092357 0.016136 -0.004900 0.005991 -0.075103 0.466782 8 H 0.016136 -0.092357 0.466782 -0.075103 0.005991 -0.004900 9 H -0.040576 0.402257 -0.028774 0.001795 -0.000521 0.004692 10 H 0.402257 -0.040576 0.004692 -0.000521 0.001795 -0.028774 7 8 9 10 1 C -0.092357 0.016136 -0.040576 0.402257 2 C 0.016136 -0.092357 0.402257 -0.040576 3 C -0.004900 0.466782 -0.028774 0.004692 4 N 0.005991 -0.075103 0.001795 -0.000521 5 N -0.075103 0.005991 -0.000521 0.001795 6 C 0.466782 -0.004900 0.004692 -0.028774 7 H 0.576606 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576606 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567693 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014005 2 C 0.014005 3 C -0.075014 4 N -0.150790 5 N -0.150790 6 C -0.075014 7 H 0.109681 8 H 0.109681 9 H 0.102118 10 H 0.102118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116123 2 C 0.116123 3 C 0.034667 4 N -0.150790 5 N -0.150790 6 C 0.034667 APT charges: 1 1 C -0.002066 2 C -0.002066 3 C 0.116567 4 N -0.196514 5 N -0.196514 6 C 0.116567 7 H 0.035501 8 H 0.035501 9 H 0.046512 10 H 0.046512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152068 4 N -0.196514 5 N -0.196514 6 C 0.152068 Electronic spatial extent (au): = 413.6344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0046 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= 0.0121 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4806 XY= 0.0000 XZ= 0.0121 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= 0.0000 ZZZ= 19.9217 XYY= -0.0290 XXY= -0.0000 XXZ= -1.6098 XZZ= 0.0066 YZZ= -0.0000 YYZ= 5.3319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1325 YYYY= -230.1397 ZZZZ= -272.8802 XXXY= 0.0000 XXXZ= -0.0053 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0382 ZZZY= 0.0000 XXYY= -54.3709 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= 0.0000 YYXZ= 0.0212 ZZXY= 0.0000 N-N= 2.083609510486D+02 E-N=-1.031835936601D+03 KE= 2.633275213148D+02 Exact polarizability: 35.793 -0.000 69.955 0.006 -0.000 66.280 Approx polarizability: 54.511 -0.000 115.520 0.000 -0.000 113.870 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 -0.000070854 -0.000000674 -0.000000914 2 6 -0.000070854 0.000000674 -0.000000914 3 6 0.000166925 0.000000222 0.000000465 4 7 -0.000111635 0.000000459 0.000001019 5 7 -0.000111635 -0.000000459 0.000001019 6 6 0.000166925 -0.000000222 0.000000465 7 1 0.000033401 0.000001179 -0.000000253 8 1 0.000033401 -0.000001179 -0.000000253 9 1 -0.000017837 -0.000000293 -0.000000317 10 1 -0.000017837 0.000000293 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166925 RMS 0.000055848 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609510486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000069 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000045 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365271312 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88891676D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.58D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18908 0.19125 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27280 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45586 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54431 0.54679 0.54941 Alpha virt. eigenvalues -- 0.59450 0.59455 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76778 Alpha virt. eigenvalues -- 0.77845 0.77854 0.79797 0.79826 0.81305 Alpha virt. eigenvalues -- 0.81960 0.83112 0.83431 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97615 1.00173 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31081 1.33677 1.35995 Alpha virt. eigenvalues -- 1.36380 1.40022 1.44081 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51603 1.59214 1.64564 1.65567 1.66775 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92797 1.93624 Alpha virt. eigenvalues -- 1.96728 2.05156 2.15228 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40515 2.51292 2.61236 2.61236 Alpha virt. eigenvalues -- 2.62109 2.67020 2.70635 2.72211 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10647 3.20112 3.21997 Alpha virt. eigenvalues -- 3.23246 3.25083 3.31202 3.36918 3.38154 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47836 3.52466 3.55096 Alpha virt. eigenvalues -- 3.56001 3.60930 3.62738 3.62953 3.71675 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83293 3.88082 3.88088 Alpha virt. eigenvalues -- 3.97361 3.99460 4.01071 4.41995 4.49479 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84469 4.94737 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88563 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01381 24.07983 35.59036 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900612 0.520438 -0.016068 -0.056214 0.063015 0.288752 2 C 0.520438 4.900612 0.288752 0.063015 -0.056214 -0.016068 3 C -0.016068 0.288752 5.312929 0.227530 0.085980 -0.261907 4 N -0.056214 0.063015 0.227530 6.595430 0.302887 0.085980 5 N 0.063015 -0.056214 0.085980 0.302887 6.595430 0.227530 6 C 0.288752 -0.016068 -0.261907 0.085980 0.227530 5.312929 7 H -0.092357 0.016136 -0.004900 0.005991 -0.075103 0.466782 8 H 0.016136 -0.092357 0.466782 -0.075103 0.005991 -0.004900 9 H -0.040576 0.402257 -0.028774 0.001795 -0.000521 0.004692 10 H 0.402257 -0.040576 0.004692 -0.000521 0.001795 -0.028774 7 8 9 10 1 C -0.092357 0.016136 -0.040576 0.402257 2 C 0.016136 -0.092357 0.402257 -0.040576 3 C -0.004900 0.466782 -0.028774 0.004692 4 N 0.005991 -0.075103 0.001795 -0.000521 5 N -0.075103 0.005991 -0.000521 0.001795 6 C 0.466782 -0.004900 0.004692 -0.028774 7 H 0.576606 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576606 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567693 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014005 2 C 0.014005 3 C -0.075014 4 N -0.150790 5 N -0.150790 6 C -0.075014 7 H 0.109681 8 H 0.109681 9 H 0.102118 10 H 0.102118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116123 2 C 0.116123 3 C 0.034667 4 N -0.150790 5 N -0.150790 6 C 0.034667 APT charges: 1 1 C -0.002066 2 C -0.002066 3 C 0.116567 4 N -0.196514 5 N -0.196514 6 C 0.116567 7 H 0.035501 8 H 0.035501 9 H 0.046512 10 H 0.046512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152068 4 N -0.196514 5 N -0.196514 6 C 0.152068 Electronic spatial extent (au): = 413.6344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0046 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3633 XY= -0.0000 XZ= -0.0121 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4806 XY= -0.0000 XZ= -0.0121 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= -0.0000 ZZZ= 19.9217 XYY= 0.0290 XXY= 0.0000 XXZ= -1.6098 XZZ= -0.0066 YZZ= 0.0000 YYZ= 5.3319 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1325 YYYY= -230.1397 ZZZZ= -272.8802 XXXY= -0.0000 XXXZ= 0.0053 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0382 ZZZY= -0.0000 XXYY= -54.3709 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= -0.0000 YYXZ= -0.0212 ZZXY= -0.0000 N-N= 2.083609510486D+02 E-N=-1.031835936601D+03 KE= 2.633275213148D+02 Exact polarizability: 35.793 0.000 69.955 -0.006 -0.000 66.280 Approx polarizability: 54.511 0.000 115.520 -0.000 -0.000 113.870 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 0.000070854 -0.000000674 -0.000000914 2 6 0.000070854 0.000000674 -0.000000914 3 6 -0.000166925 0.000000222 0.000000465 4 7 0.000111635 0.000000459 0.000001019 5 7 0.000111635 -0.000000459 0.000001019 6 6 -0.000166925 -0.000000222 0.000000465 7 1 -0.000033401 0.000001179 -0.000000253 8 1 -0.000033401 -0.000001179 -0.000000253 9 1 0.000017837 -0.000000293 -0.000000317 10 1 0.000017837 0.000000293 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166925 RMS 0.000055848 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609520522 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365271302 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.86622672D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19121 0.19188 0.20436 0.21667 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45584 0.45817 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54679 0.54941 Alpha virt. eigenvalues -- 0.59450 0.59455 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75907 0.76778 Alpha virt. eigenvalues -- 0.77845 0.77852 0.79798 0.79825 0.81301 Alpha virt. eigenvalues -- 0.81963 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33675 1.35996 Alpha virt. eigenvalues -- 1.36379 1.40024 1.44081 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64561 1.65572 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96728 2.05156 2.15228 2.17529 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40515 2.51293 2.61235 2.61236 Alpha virt. eigenvalues -- 2.62108 2.67022 2.70635 2.72210 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10645 3.20114 3.21997 Alpha virt. eigenvalues -- 3.23246 3.25082 3.31202 3.36917 3.38154 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62950 3.71675 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83293 3.88082 3.88088 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01072 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84469 4.94737 4.98481 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11719 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59678 5.88562 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01380 24.07982 35.59036 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900681 0.520371 -0.016059 -0.056194 0.062993 0.288744 2 C 0.520371 4.900681 0.288744 0.062993 -0.056194 -0.016059 3 C -0.016059 0.288744 5.312908 0.227544 0.085970 -0.261895 4 N -0.056194 0.062993 0.227544 6.595434 0.302883 0.085970 5 N 0.062993 -0.056194 0.085970 0.302883 6.595434 0.227544 6 C 0.288744 -0.016059 -0.261895 0.085970 0.227544 5.312908 7 H -0.092358 0.016135 -0.004899 0.005991 -0.075104 0.466783 8 H 0.016135 -0.092358 0.466783 -0.075104 0.005991 -0.004899 9 H -0.040577 0.402258 -0.028775 0.001795 -0.000521 0.004691 10 H 0.402258 -0.040577 0.004691 -0.000521 0.001795 -0.028775 7 8 9 10 1 C -0.092358 0.016135 -0.040577 0.402258 2 C 0.016135 -0.092358 0.402258 -0.040577 3 C -0.004899 0.466783 -0.028775 0.004691 4 N 0.005991 -0.075104 0.001795 -0.000521 5 N -0.075104 0.005991 -0.000521 0.001795 6 C 0.466783 -0.004899 0.004691 -0.028775 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567692 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567692 Mulliken charges: 1 1 C 0.014005 2 C 0.014005 3 C -0.075013 4 N -0.150791 5 N -0.150791 6 C -0.075013 7 H 0.109680 8 H 0.109680 9 H 0.102119 10 H 0.102119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116124 2 C 0.116124 3 C 0.034667 4 N -0.150791 5 N -0.150791 6 C 0.034667 APT charges: 1 1 C -0.002066 2 C -0.002066 3 C 0.116568 4 N -0.196515 5 N -0.196515 6 C 0.116568 7 H 0.035501 8 H 0.035501 9 H 0.046512 10 H 0.046512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152069 4 N -0.196515 5 N -0.196515 6 C 0.152069 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3633 XY= -0.0071 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4806 XY= -0.0071 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 19.9217 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3319 XYZ= -0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1325 YYYY= -230.1395 ZZZZ= -272.8802 XXXY= 0.0020 XXXZ= -0.0000 YYYX= 0.0097 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.3710 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0416 N-N= 2.083609520522D+02 E-N=-1.031835940637D+03 KE= 2.633275234409D+02 Exact polarizability: 35.793 -0.004 69.955 -0.000 -0.000 66.281 Approx polarizability: 54.511 -0.007 115.520 0.000 -0.000 113.870 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 -0.000159469 0.000001708 0.000000206 2 6 0.000159469 -0.000001708 0.000000206 3 6 -0.000011798 0.000000062 0.000000079 4 7 -0.000170866 -0.000001276 0.000000431 5 7 0.000170866 0.000001276 0.000000431 6 6 0.000011798 -0.000000062 0.000000079 7 1 0.000007601 0.000000127 -0.000000134 8 1 -0.000007601 -0.000000127 -0.000000134 9 1 0.000029802 -0.000000609 -0.000000583 10 1 -0.000029802 0.000000609 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170866 RMS 0.000060946 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609520522 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365271302 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.86622678D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19121 0.19188 0.20436 0.21667 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45584 0.45817 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54679 0.54941 Alpha virt. eigenvalues -- 0.59450 0.59455 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75907 0.76778 Alpha virt. eigenvalues -- 0.77845 0.77852 0.79798 0.79825 0.81301 Alpha virt. eigenvalues -- 0.81963 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33675 1.35996 Alpha virt. eigenvalues -- 1.36379 1.40024 1.44081 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64561 1.65572 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96728 2.05156 2.15228 2.17529 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40515 2.51293 2.61235 2.61236 Alpha virt. eigenvalues -- 2.62108 2.67022 2.70635 2.72210 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10645 3.20114 3.21997 Alpha virt. eigenvalues -- 3.23246 3.25082 3.31202 3.36917 3.38154 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62950 3.71675 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83293 3.88082 3.88088 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01072 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84469 4.94737 4.98481 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11719 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59678 5.88562 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01380 24.07982 35.59036 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900681 0.520371 -0.016059 -0.056194 0.062993 0.288744 2 C 0.520371 4.900681 0.288744 0.062993 -0.056194 -0.016059 3 C -0.016059 0.288744 5.312908 0.227544 0.085970 -0.261895 4 N -0.056194 0.062993 0.227544 6.595434 0.302883 0.085970 5 N 0.062993 -0.056194 0.085970 0.302883 6.595434 0.227544 6 C 0.288744 -0.016059 -0.261895 0.085970 0.227544 5.312908 7 H -0.092358 0.016135 -0.004899 0.005991 -0.075104 0.466783 8 H 0.016135 -0.092358 0.466783 -0.075104 0.005991 -0.004899 9 H -0.040577 0.402258 -0.028775 0.001795 -0.000521 0.004691 10 H 0.402258 -0.040577 0.004691 -0.000521 0.001795 -0.028775 7 8 9 10 1 C -0.092358 0.016135 -0.040577 0.402258 2 C 0.016135 -0.092358 0.402258 -0.040577 3 C -0.004899 0.466783 -0.028775 0.004691 4 N 0.005991 -0.075104 0.001795 -0.000521 5 N -0.075104 0.005991 -0.000521 0.001795 6 C 0.466783 -0.004899 0.004691 -0.028775 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567692 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567692 Mulliken charges: 1 1 C 0.014005 2 C 0.014005 3 C -0.075013 4 N -0.150791 5 N -0.150791 6 C -0.075013 7 H 0.109680 8 H 0.109680 9 H 0.102119 10 H 0.102119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116124 2 C 0.116124 3 C 0.034667 4 N -0.150791 5 N -0.150791 6 C 0.034667 APT charges: 1 1 C -0.002066 2 C -0.002066 3 C 0.116568 4 N -0.196515 5 N -0.196515 6 C 0.116568 7 H 0.035501 8 H 0.035501 9 H 0.046512 10 H 0.046512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152069 4 N -0.196515 5 N -0.196515 6 C 0.152069 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3633 XY= 0.0071 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4806 XY= 0.0071 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9217 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= -0.0000 YZZ= -0.0000 YYZ= 5.3319 XYZ= 0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1325 YYYY= -230.1395 ZZZZ= -272.8802 XXXY= -0.0020 XXXZ= 0.0000 YYYX= -0.0097 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.3710 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0416 N-N= 2.083609520522D+02 E-N=-1.031835940637D+03 KE= 2.633275234409D+02 Exact polarizability: 35.793 0.004 69.955 0.000 -0.000 66.281 Approx polarizability: 54.511 0.007 115.520 -0.000 -0.000 113.870 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 0.000159469 0.000001708 0.000000206 2 6 -0.000159469 -0.000001708 0.000000206 3 6 0.000011798 0.000000062 0.000000079 4 7 0.000170866 -0.000001276 0.000000431 5 7 -0.000170866 0.000001276 0.000000431 6 6 -0.000011798 -0.000000062 0.000000079 7 1 -0.000007601 0.000000127 -0.000000134 8 1 0.000007601 -0.000000127 -0.000000134 9 1 -0.000029802 -0.000000609 -0.000000583 10 1 0.000029802 0.000000609 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170866 RMS 0.000060946 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610378919 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365269516 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89031572D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35411 -14.35377 -10.22516 -10.22511 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83923 -0.83807 -0.67466 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44115 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45585 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59447 0.59458 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76778 Alpha virt. eigenvalues -- 0.77844 0.77853 0.79795 0.79829 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35989 Alpha virt. eigenvalues -- 1.36386 1.40022 1.44080 1.44948 1.46251 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65569 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92797 1.93625 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15228 2.17528 2.22658 Alpha virt. eigenvalues -- 2.23674 2.40515 2.51293 2.61233 2.61240 Alpha virt. eigenvalues -- 2.62109 2.67021 2.70635 2.72211 2.79295 Alpha virt. eigenvalues -- 2.79408 2.80243 2.82951 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10647 3.20111 3.21996 Alpha virt. eigenvalues -- 3.23248 3.25082 3.31201 3.36918 3.38153 Alpha virt. eigenvalues -- 3.43861 3.44487 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62951 3.71675 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83293 3.88053 3.88117 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01072 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55919 4.66314 4.84469 4.94737 4.98481 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19730 5.39889 5.59678 5.88562 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01381 24.07983 35.59035 35.59115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902374 0.520448 -0.016099 -0.055892 0.063116 0.287867 2 C 0.520448 4.898835 0.289671 0.062897 -0.056523 -0.016072 3 C -0.016099 0.289671 5.312959 0.227446 0.086011 -0.261884 4 N -0.055892 0.062897 0.227446 6.595375 0.302903 0.085923 5 N 0.063116 -0.056523 0.086011 0.302903 6.595456 0.227647 6 C 0.287867 -0.016072 -0.261884 0.085923 0.227647 5.312841 7 H -0.092505 0.016146 -0.004924 0.005933 -0.075238 0.466976 8 H 0.016124 -0.092215 0.466592 -0.074972 0.006050 -0.004874 9 H -0.040594 0.402295 -0.028996 0.001816 -0.000520 0.004735 10 H 0.402219 -0.040558 0.004649 -0.000522 0.001774 -0.028553 7 8 9 10 1 C -0.092505 0.016124 -0.040594 0.402219 2 C 0.016146 -0.092215 0.402295 -0.040558 3 C -0.004924 0.466592 -0.028996 0.004649 4 N 0.005933 -0.074972 0.001816 -0.000522 5 N -0.075238 0.006050 -0.000520 0.001774 6 C 0.466976 -0.004874 0.004735 -0.028553 7 H 0.576698 0.000142 -0.000387 -0.002565 8 H 0.000142 0.576517 -0.002618 -0.000384 9 H -0.000387 -0.002618 0.568009 -0.005707 10 H -0.002565 -0.000384 -0.005707 0.567378 Mulliken charges: 1 1 C 0.012941 2 C 0.015075 3 C -0.075425 4 N -0.150907 5 N -0.150675 6 C -0.074606 7 H 0.109723 8 H 0.109637 9 H 0.101967 10 H 0.102269 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115211 2 C 0.117042 3 C 0.034213 4 N -0.150907 5 N -0.150675 6 C 0.035117 APT charges: 1 1 C -0.001884 2 C -0.002248 3 C 0.116449 4 N -0.195667 5 N -0.197365 6 C 0.116694 7 H 0.035477 8 H 0.035522 9 H 0.046257 10 H 0.046765 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044881 2 C 0.044008 3 C 0.151971 4 N -0.195667 5 N -0.197365 6 C 0.152171 Electronic spatial extent (au): = 413.6343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= -0.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= -0.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0059 ZZZ= 19.9218 XYY= -0.0000 XXY= 0.0013 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0247 YYZ= 5.3319 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1399 ZZZZ= -272.8802 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1308 ZZZX= 0.0000 ZZZY= 0.0783 XXYY= -54.3710 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= 0.0413 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083610378919D+02 E-N=-1.031836113040D+03 KE= 2.633275337418D+02 Exact polarizability: 35.793 0.000 69.955 -0.000 -0.028 66.280 Approx polarizability: 54.511 0.000 115.520 -0.000 -0.086 113.869 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 0.000327798 -0.000343489 2 6 0.000000000 0.000326522 0.000344062 3 6 0.000000000 -0.000010996 0.000231785 4 7 -0.000000000 -0.000317467 0.000364127 5 7 0.000000000 -0.000316909 -0.000364773 6 6 -0.000000000 -0.000013154 -0.000231233 7 1 -0.000000000 -0.000003663 0.000021176 8 1 -0.000000000 -0.000004656 -0.000021511 9 1 -0.000000000 0.000006007 0.000042459 10 1 0.000000000 0.000006518 -0.000042603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364773 RMS 0.000185241 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610378919 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365269516 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89031569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35411 -14.35377 -10.22516 -10.22511 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83923 -0.83807 -0.67466 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44115 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45585 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59447 0.59458 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76778 Alpha virt. eigenvalues -- 0.77844 0.77853 0.79795 0.79829 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35989 Alpha virt. eigenvalues -- 1.36386 1.40022 1.44080 1.44948 1.46251 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65569 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92797 1.93625 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15228 2.17528 2.22658 Alpha virt. eigenvalues -- 2.23674 2.40515 2.51293 2.61233 2.61240 Alpha virt. eigenvalues -- 2.62109 2.67021 2.70635 2.72211 2.79295 Alpha virt. eigenvalues -- 2.79408 2.80243 2.82951 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10647 3.20111 3.21996 Alpha virt. eigenvalues -- 3.23248 3.25082 3.31201 3.36918 3.38153 Alpha virt. eigenvalues -- 3.43861 3.44487 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62951 3.71675 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83293 3.88053 3.88117 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01072 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55919 4.66314 4.84469 4.94737 4.98481 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19730 5.39889 5.59678 5.88562 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01381 24.07983 35.59035 35.59115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898835 0.520448 -0.016072 -0.056523 0.062897 0.289671 2 C 0.520448 4.902374 0.287867 0.063116 -0.055892 -0.016099 3 C -0.016072 0.287867 5.312841 0.227647 0.085923 -0.261884 4 N -0.056523 0.063116 0.227647 6.595456 0.302903 0.086011 5 N 0.062897 -0.055892 0.085923 0.302903 6.595375 0.227446 6 C 0.289671 -0.016099 -0.261884 0.086011 0.227446 5.312959 7 H -0.092215 0.016124 -0.004874 0.006050 -0.074972 0.466592 8 H 0.016146 -0.092505 0.466976 -0.075238 0.005933 -0.004924 9 H -0.040558 0.402219 -0.028553 0.001774 -0.000522 0.004649 10 H 0.402295 -0.040594 0.004735 -0.000520 0.001816 -0.028996 7 8 9 10 1 C -0.092215 0.016146 -0.040558 0.402295 2 C 0.016124 -0.092505 0.402219 -0.040594 3 C -0.004874 0.466976 -0.028553 0.004735 4 N 0.006050 -0.075238 0.001774 -0.000520 5 N -0.074972 0.005933 -0.000522 0.001816 6 C 0.466592 -0.004924 0.004649 -0.028996 7 H 0.576517 0.000142 -0.000384 -0.002618 8 H 0.000142 0.576698 -0.002565 -0.000387 9 H -0.000384 -0.002565 0.567378 -0.005707 10 H -0.002618 -0.000387 -0.005707 0.568009 Mulliken charges: 1 1 C 0.015075 2 C 0.012941 3 C -0.074606 4 N -0.150675 5 N -0.150907 6 C -0.075425 7 H 0.109637 8 H 0.109723 9 H 0.102269 10 H 0.101967 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117042 2 C 0.115211 3 C 0.035117 4 N -0.150675 5 N -0.150907 6 C 0.034213 APT charges: 1 1 C -0.002248 2 C -0.001884 3 C 0.116694 4 N -0.197365 5 N -0.195667 6 C 0.116449 7 H 0.035522 8 H 0.035477 9 H 0.046765 10 H 0.046257 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044008 2 C 0.044881 3 C 0.152171 4 N -0.197365 5 N -0.195667 6 C 0.151971 Electronic spatial extent (au): = 413.6343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= 0.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= 0.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0059 ZZZ= 19.9218 XYY= -0.0000 XXY= -0.0013 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0247 YYZ= 5.3319 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1399 ZZZZ= -272.8802 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1308 ZZZX= 0.0000 ZZZY= -0.0783 XXYY= -54.3710 XXZZ= -53.7733 YYZZ= -90.4396 XXYZ= -0.0413 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610378919D+02 E-N=-1.031836113040D+03 KE= 2.633275337418D+02 Exact polarizability: 35.793 -0.000 69.955 -0.000 0.028 66.280 Approx polarizability: 54.511 -0.000 115.520 -0.000 0.086 113.869 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 -0.000326522 0.000344062 2 6 0.000000000 -0.000327798 -0.000343489 3 6 -0.000000000 0.000013154 -0.000231233 4 7 -0.000000000 0.000316909 -0.000364773 5 7 0.000000000 0.000317467 0.000364127 6 6 -0.000000000 0.000010996 0.000231785 7 1 -0.000000000 0.000004656 -0.000021511 8 1 -0.000000000 0.000003663 0.000021176 9 1 0.000000000 -0.000006518 -0.000042603 10 1 0.000000000 -0.000006007 0.000042459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364773 RMS 0.000185241 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3687490279 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365269111 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88735841D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.23D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.62D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.60D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.47D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.52D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35400 -14.35374 -10.22516 -10.22513 -10.21409 Alpha occ. eigenvalues -- -10.21346 -1.02806 -0.83939 -0.83794 -0.67459 Alpha occ. eigenvalues -- -0.66941 -0.54780 -0.52775 -0.49058 -0.44126 Alpha occ. eigenvalues -- -0.43996 -0.42600 -0.32346 -0.32070 -0.30626 Alpha occ. eigenvalues -- -0.24666 Alpha virt. eigenvalues -- -0.06684 -0.04565 -0.00642 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04692 0.04981 0.05197 0.07553 0.07825 Alpha virt. eigenvalues -- 0.09309 0.09451 0.09801 0.10974 0.12885 Alpha virt. eigenvalues -- 0.14580 0.14796 0.15713 0.16001 0.18214 Alpha virt. eigenvalues -- 0.18911 0.19123 0.19181 0.20437 0.21666 Alpha virt. eigenvalues -- 0.22616 0.25043 0.25548 0.27277 0.28163 Alpha virt. eigenvalues -- 0.29155 0.30367 0.31016 0.32648 0.37684 Alpha virt. eigenvalues -- 0.44173 0.45277 0.45599 0.45819 0.49996 Alpha virt. eigenvalues -- 0.50598 0.52985 0.54439 0.54693 0.54938 Alpha virt. eigenvalues -- 0.59451 0.59474 0.60125 0.60614 0.65368 Alpha virt. eigenvalues -- 0.67680 0.69173 0.71372 0.75923 0.76743 Alpha virt. eigenvalues -- 0.77840 0.77848 0.79792 0.79833 0.81309 Alpha virt. eigenvalues -- 0.82015 0.83107 0.83431 0.85552 0.89382 Alpha virt. eigenvalues -- 0.92987 0.95529 0.97616 1.00201 1.02184 Alpha virt. eigenvalues -- 1.09686 1.13318 1.15764 1.21835 1.22789 Alpha virt. eigenvalues -- 1.27122 1.29959 1.31106 1.33671 1.36057 Alpha virt. eigenvalues -- 1.36331 1.40016 1.44100 1.44952 1.46282 Alpha virt. eigenvalues -- 1.51562 1.59167 1.64553 1.65581 1.66703 Alpha virt. eigenvalues -- 1.72612 1.77856 1.82378 1.92815 1.93656 Alpha virt. eigenvalues -- 1.96697 2.05152 2.15242 2.17521 2.22715 Alpha virt. eigenvalues -- 2.23741 2.40522 2.51267 2.61169 2.61231 Alpha virt. eigenvalues -- 2.62189 2.66997 2.70625 2.72245 2.79301 Alpha virt. eigenvalues -- 2.79428 2.80263 2.83069 2.95949 3.03349 Alpha virt. eigenvalues -- 3.08276 3.10107 3.10654 3.20120 3.21994 Alpha virt. eigenvalues -- 3.23283 3.25045 3.31231 3.36897 3.38089 Alpha virt. eigenvalues -- 3.43878 3.44435 3.47775 3.52503 3.55048 Alpha virt. eigenvalues -- 3.56008 3.60987 3.62753 3.62959 3.71704 Alpha virt. eigenvalues -- 3.77314 3.80246 3.83294 3.88103 3.88133 Alpha virt. eigenvalues -- 3.97361 3.99469 4.01116 4.42000 4.49454 Alpha virt. eigenvalues -- 4.55942 4.66296 4.84450 4.94763 4.98470 Alpha virt. eigenvalues -- 5.00789 5.05641 5.11814 5.15949 5.17640 Alpha virt. eigenvalues -- 5.19770 5.39918 5.59698 5.88623 23.73531 Alpha virt. eigenvalues -- 23.96822 24.01315 24.08053 35.59033 35.59111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899939 0.520606 -0.015761 -0.056364 0.063017 0.288664 2 C 0.520606 4.899939 0.288664 0.063017 -0.056364 -0.015761 3 C -0.015761 0.288664 5.313708 0.226862 0.086368 -0.262188 4 N -0.056364 0.063017 0.226862 6.595759 0.303003 0.086368 5 N 0.063017 -0.056364 0.086368 0.303003 6.595759 0.226862 6 C 0.288664 -0.015761 -0.262188 0.086368 0.226862 5.313708 7 H -0.092260 0.016035 -0.004926 0.005966 -0.075026 0.466866 8 H 0.016035 -0.092260 0.466866 -0.075026 0.005966 -0.004926 9 H -0.040697 0.402178 -0.028655 0.001811 -0.000522 0.004662 10 H 0.402178 -0.040697 0.004662 -0.000522 0.001811 -0.028655 7 8 9 10 1 C -0.092260 0.016035 -0.040697 0.402178 2 C 0.016035 -0.092260 0.402178 -0.040697 3 C -0.004926 0.466866 -0.028655 0.004662 4 N 0.005966 -0.075026 0.001811 -0.000522 5 N -0.075026 0.005966 -0.000522 0.001811 6 C 0.466866 -0.004926 0.004662 -0.028655 7 H 0.576311 0.000141 -0.000385 -0.002563 8 H 0.000141 0.576311 -0.002563 -0.000385 9 H -0.000385 -0.002563 0.567930 -0.005746 10 H -0.002563 -0.000385 -0.005746 0.567930 Mulliken charges: 1 1 C 0.014642 2 C 0.014642 3 C -0.075600 4 N -0.150872 5 N -0.150872 6 C -0.075600 7 H 0.109842 8 H 0.109842 9 H 0.101987 10 H 0.101987 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116630 2 C 0.116630 3 C 0.034242 4 N -0.150872 5 N -0.150872 6 C 0.034242 APT charges: 1 1 C -0.002103 2 C -0.002103 3 C 0.117019 4 N -0.196998 5 N -0.196998 6 C 0.117019 7 H 0.035825 8 H 0.035825 9 H 0.046257 10 H 0.046257 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044154 2 C 0.044154 3 C 0.152844 4 N -0.196998 5 N -0.196998 6 C 0.152844 Electronic spatial extent (au): = 413.6047 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3101 Tot= 4.3101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4418 YY= -29.8215 ZZ= -38.3726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5632 YY= 5.0572 ZZ= -3.4940 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9135 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6087 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1311 YYYY= -230.2047 ZZZZ= -272.6377 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4104 XXZZ= -53.7282 YYZZ= -90.4608 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083687490279D+02 E-N=-1.031852907319D+03 KE= 2.633280808579D+02 Exact polarizability: 35.792 -0.000 69.982 -0.000 -0.000 66.253 Approx polarizability: 54.508 -0.000 115.597 -0.000 0.000 113.766 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 0.000045281 0.000398011 2 6 0.000000000 -0.000045281 0.000398011 3 6 -0.000000000 -0.000557717 0.000000458 4 7 0.000000000 -0.000016251 -0.000416460 5 7 0.000000000 0.000016251 -0.000416460 6 6 0.000000000 0.000557717 0.000000458 7 1 -0.000000000 0.000046546 0.000012879 8 1 -0.000000000 -0.000046546 0.000012879 9 1 0.000000000 0.000040044 0.000005112 10 1 -0.000000000 -0.000040044 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557717 RMS 0.000208035 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3533329800 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 0.000025 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365269106 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89045252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.25D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.57D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.63D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.63D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.54D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35414 -14.35388 -10.22513 -10.22510 -10.21425 Alpha occ. eigenvalues -- -10.21362 -1.02825 -0.83902 -0.83825 -0.67471 Alpha occ. eigenvalues -- -0.66932 -0.54787 -0.52773 -0.49029 -0.44102 Alpha occ. eigenvalues -- -0.43999 -0.42620 -0.32342 -0.32097 -0.30601 Alpha occ. eigenvalues -- -0.24716 Alpha virt. eigenvalues -- -0.06695 -0.04568 -0.00646 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04697 0.04981 0.05193 0.07559 0.07836 Alpha virt. eigenvalues -- 0.09315 0.09446 0.09786 0.10966 0.12899 Alpha virt. eigenvalues -- 0.14569 0.14789 0.15713 0.15995 0.18225 Alpha virt. eigenvalues -- 0.18906 0.19126 0.19189 0.20435 0.21670 Alpha virt. eigenvalues -- 0.22623 0.25017 0.25549 0.27284 0.28157 Alpha virt. eigenvalues -- 0.29139 0.30353 0.30982 0.32679 0.37692 Alpha virt. eigenvalues -- 0.44194 0.45255 0.45572 0.45811 0.49987 Alpha virt. eigenvalues -- 0.50586 0.52987 0.54425 0.54666 0.54943 Alpha virt. eigenvalues -- 0.59437 0.59449 0.60119 0.60641 0.65367 Alpha virt. eigenvalues -- 0.67659 0.69156 0.71361 0.75892 0.76815 Alpha virt. eigenvalues -- 0.77842 0.77864 0.79803 0.79819 0.81302 Alpha virt. eigenvalues -- 0.81902 0.83121 0.83428 0.85547 0.89376 Alpha virt. eigenvalues -- 0.92970 0.95532 0.97611 1.00145 1.02175 Alpha virt. eigenvalues -- 1.09687 1.13267 1.15762 1.21826 1.22833 Alpha virt. eigenvalues -- 1.27170 1.29889 1.31058 1.33681 1.35935 Alpha virt. eigenvalues -- 1.36428 1.40029 1.44061 1.44944 1.46218 Alpha virt. eigenvalues -- 1.51646 1.59260 1.64575 1.65557 1.66845 Alpha virt. eigenvalues -- 1.72620 1.77892 1.82490 1.92781 1.93591 Alpha virt. eigenvalues -- 1.96758 2.05161 2.15214 2.17536 2.22600 Alpha virt. eigenvalues -- 2.23606 2.40509 2.51318 2.61242 2.61304 Alpha virt. eigenvalues -- 2.62028 2.67045 2.70645 2.72177 2.79292 Alpha virt. eigenvalues -- 2.79383 2.80225 2.82829 2.95902 3.03270 Alpha virt. eigenvalues -- 3.08323 3.10091 3.10640 3.20103 3.22000 Alpha virt. eigenvalues -- 3.23209 3.25119 3.31172 3.36939 3.38219 Alpha virt. eigenvalues -- 3.43854 3.44530 3.47899 3.52430 3.55146 Alpha virt. eigenvalues -- 3.55992 3.60875 3.62727 3.62943 3.71646 Alpha virt. eigenvalues -- 3.77473 3.80229 3.83291 3.88032 3.88072 Alpha virt. eigenvalues -- 3.97363 3.99449 4.01026 4.41991 4.49503 Alpha virt. eigenvalues -- 4.55899 4.66329 4.84486 4.94711 4.98494 Alpha virt. eigenvalues -- 5.00763 5.05622 5.11621 5.15929 5.17570 Alpha virt. eigenvalues -- 5.19689 5.39859 5.59658 5.88502 23.73535 Alpha virt. eigenvalues -- 23.96670 24.01447 24.07913 35.59038 35.59117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901263 0.520292 -0.016406 -0.056053 0.063003 0.288870 2 C 0.520292 4.901263 0.288870 0.063003 -0.056053 -0.016406 3 C -0.016406 0.288870 5.312128 0.228209 0.085581 -0.261608 4 N -0.056053 0.063003 0.228209 6.595091 0.302785 0.085581 5 N 0.063003 -0.056053 0.085581 0.302785 6.595091 0.228209 6 C 0.288870 -0.016406 -0.261608 0.085581 0.228209 5.312128 7 H -0.092458 0.016236 -0.004873 0.006017 -0.075183 0.466702 8 H 0.016236 -0.092458 0.466702 -0.075183 0.006017 -0.004873 9 H -0.040456 0.402337 -0.028894 0.001780 -0.000521 0.004721 10 H 0.402337 -0.040456 0.004721 -0.000521 0.001780 -0.028894 7 8 9 10 1 C -0.092458 0.016236 -0.040456 0.402337 2 C 0.016236 -0.092458 0.402337 -0.040456 3 C -0.004873 0.466702 -0.028894 0.004721 4 N 0.006017 -0.075183 0.001780 -0.000521 5 N -0.075183 0.006017 -0.000521 0.001780 6 C 0.466702 -0.004873 0.004721 -0.028894 7 H 0.576903 0.000143 -0.000386 -0.002619 8 H 0.000143 0.576903 -0.002619 -0.000386 9 H -0.000386 -0.002619 0.567456 -0.005668 10 H -0.002619 -0.000386 -0.005668 0.567456 Mulliken charges: 1 1 C 0.013373 2 C 0.013373 3 C -0.074431 4 N -0.150710 5 N -0.150710 6 C -0.074431 7 H 0.109519 8 H 0.109519 9 H 0.102249 10 H 0.102249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115622 2 C 0.115622 3 C 0.035088 4 N -0.150710 5 N -0.150710 6 C 0.035088 APT charges: 1 1 C -0.002023 2 C -0.002023 3 C 0.116115 4 N -0.196031 5 N -0.196031 6 C 0.116115 7 H 0.035177 8 H 0.035177 9 H 0.046762 10 H 0.046762 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044740 2 C 0.044740 3 C 0.151291 4 N -0.196031 5 N -0.196031 6 C 0.151291 Electronic spatial extent (au): = 413.6640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3154 Tot= 4.3154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4433 YY= -29.8626 ZZ= -38.3540 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5567 YY= 5.0240 ZZ= -3.4673 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9298 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6109 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3591 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1333 YYYY= -230.0740 ZZZZ= -273.1232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3315 XXZZ= -53.8185 YYZZ= -90.4184 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083533329800D+02 E-N=-1.031819334121D+03 KE= 2.633269900311D+02 Exact polarizability: 35.793 0.000 69.927 -0.000 -0.000 66.308 Approx polarizability: 54.514 -0.000 115.444 -0.000 0.000 113.973 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 -0.000046454 -0.000397039 2 6 -0.000000000 0.000046454 -0.000397039 3 6 0.000000000 0.000558935 0.000000618 4 7 -0.000000000 0.000016857 0.000415948 5 7 0.000000000 -0.000016857 0.000415948 6 6 -0.000000000 -0.000558935 0.000000618 7 1 -0.000000000 -0.000046467 -0.000013455 8 1 -0.000000000 0.000046467 -0.000013455 9 1 -0.000000000 -0.000041006 -0.000006072 10 1 0.000000000 0.000041006 -0.000006072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558935 RMS 0.000208096 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608884122 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000409 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000116 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365268360 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88892235D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15997 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45586 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59449 0.59455 0.60121 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69164 0.71367 0.75907 0.76765 Alpha virt. eigenvalues -- 0.77842 0.77857 0.79792 0.79831 0.81308 Alpha virt. eigenvalues -- 0.81951 0.83129 0.83430 0.85548 0.89380 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97615 1.00171 1.02178 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15766 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29922 1.31080 1.33676 1.35995 Alpha virt. eigenvalues -- 1.36380 1.40024 1.44080 1.44947 1.46250 Alpha virt. eigenvalues -- 1.51603 1.59216 1.64564 1.65568 1.66773 Alpha virt. eigenvalues -- 1.72616 1.77875 1.82434 1.92796 1.93623 Alpha virt. eigenvalues -- 1.96728 2.05155 2.15225 2.17526 2.22657 Alpha virt. eigenvalues -- 2.23671 2.40514 2.51290 2.61235 2.61236 Alpha virt. eigenvalues -- 2.62105 2.67021 2.70633 2.72209 2.79298 Alpha virt. eigenvalues -- 2.79395 2.80256 2.82945 2.95927 3.03309 Alpha virt. eigenvalues -- 3.08300 3.10098 3.10647 3.20101 3.21995 Alpha virt. eigenvalues -- 3.23240 3.25097 3.31203 3.36919 3.38155 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47836 3.52467 3.55093 Alpha virt. eigenvalues -- 3.56005 3.60928 3.62739 3.62953 3.71675 Alpha virt. eigenvalues -- 3.77391 3.80238 3.83291 3.88080 3.88086 Alpha virt. eigenvalues -- 3.97359 3.99460 4.01070 4.41995 4.49478 Alpha virt. eigenvalues -- 4.55920 4.66310 4.84469 4.94737 4.98479 Alpha virt. eigenvalues -- 5.00777 5.05632 5.11717 5.15938 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88562 23.73531 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07982 35.59035 35.59113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900607 0.520443 -0.016073 -0.056210 0.063009 0.288753 2 C 0.520443 4.900607 0.288753 0.063009 -0.056210 -0.016073 3 C -0.016073 0.288753 5.312938 0.227537 0.085976 -0.261897 4 N -0.056210 0.063009 0.227537 6.595417 0.302895 0.085976 5 N 0.063009 -0.056210 0.085976 0.302895 6.595417 0.227537 6 C 0.288753 -0.016073 -0.261897 0.085976 0.227537 5.312938 7 H -0.092356 0.016135 -0.004899 0.005991 -0.075105 0.466781 8 H 0.016135 -0.092356 0.466781 -0.075105 0.005991 -0.004899 9 H -0.040574 0.402252 -0.028772 0.001795 -0.000521 0.004691 10 H 0.402252 -0.040574 0.004691 -0.000521 0.001795 -0.028772 7 8 9 10 1 C -0.092356 0.016135 -0.040574 0.402252 2 C 0.016135 -0.092356 0.402252 -0.040574 3 C -0.004899 0.466781 -0.028772 0.004691 4 N 0.005991 -0.075105 0.001795 -0.000521 5 N -0.075105 0.005991 -0.000521 0.001795 6 C 0.466781 -0.004899 0.004691 -0.028772 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567693 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014015 2 C 0.014015 3 C -0.075034 4 N -0.150784 5 N -0.150784 6 C -0.075034 7 H 0.109681 8 H 0.109681 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116137 2 C 0.116137 3 C 0.034647 4 N -0.150784 5 N -0.150784 6 C 0.034647 APT charges: 1 1 C -0.002064 2 C -0.002064 3 C 0.116570 4 N -0.196515 5 N -0.196515 6 C 0.116570 7 H 0.035500 8 H 0.035500 9 H 0.046510 10 H 0.046510 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044445 2 C 0.044445 3 C 0.152069 4 N -0.196515 5 N -0.196515 6 C 0.152069 Electronic spatial extent (au): = 413.6347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0101 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8422 ZZ= -38.3634 XY= 0.0000 XZ= -0.0240 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0405 ZZ= -3.4807 XY= 0.0000 XZ= -0.0240 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0076 YYY= 0.0000 ZZZ= 19.9211 XYY= -0.0535 XXY= 0.0000 XXZ= -1.6098 XZZ= -0.0379 YZZ= 0.0000 YYZ= 5.3317 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1326 YYYY= -230.1413 ZZZZ= -272.8820 XXXY= 0.0000 XXXZ= 0.0019 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.1165 ZZZY= -0.0000 XXYY= -54.3709 XXZZ= -53.7732 YYZZ= -90.4402 XXYZ= 0.0000 YYXZ= -0.0347 ZZXY= 0.0000 N-N= 2.083608884122D+02 E-N=-1.031835766489D+03 KE= 2.633274779919D+02 Exact polarizability: 35.793 -0.000 69.955 -0.000 -0.000 66.281 Approx polarizability: 54.511 -0.000 115.521 0.024 -0.000 113.870 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 -0.000304504 -0.000005238 0.000008460 2 6 -0.000304504 0.000005238 0.000008460 3 6 -0.000161836 0.000004874 -0.000000113 4 7 0.000084599 -0.000000220 -0.000000262 5 7 0.000084599 0.000000220 -0.000000262 6 6 -0.000161836 -0.000004874 -0.000000113 7 1 0.000155024 0.000004343 0.000000248 8 1 0.000155024 -0.000004343 0.000000248 9 1 0.000226718 -0.000005487 -0.000008333 10 1 0.000226718 0.000005487 -0.000008333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304504 RMS 0.000115973 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608884122 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000409 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000116 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365268360 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88892233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15997 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45586 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59449 0.59455 0.60121 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69164 0.71367 0.75907 0.76765 Alpha virt. eigenvalues -- 0.77842 0.77857 0.79792 0.79831 0.81308 Alpha virt. eigenvalues -- 0.81951 0.83129 0.83430 0.85548 0.89380 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97615 1.00171 1.02178 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15766 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29922 1.31080 1.33676 1.35995 Alpha virt. eigenvalues -- 1.36380 1.40024 1.44080 1.44947 1.46250 Alpha virt. eigenvalues -- 1.51603 1.59216 1.64564 1.65568 1.66773 Alpha virt. eigenvalues -- 1.72616 1.77875 1.82434 1.92796 1.93623 Alpha virt. eigenvalues -- 1.96728 2.05155 2.15225 2.17526 2.22657 Alpha virt. eigenvalues -- 2.23671 2.40514 2.51290 2.61235 2.61236 Alpha virt. eigenvalues -- 2.62105 2.67021 2.70633 2.72209 2.79298 Alpha virt. eigenvalues -- 2.79395 2.80256 2.82945 2.95927 3.03309 Alpha virt. eigenvalues -- 3.08300 3.10098 3.10647 3.20101 3.21995 Alpha virt. eigenvalues -- 3.23240 3.25097 3.31203 3.36919 3.38155 Alpha virt. eigenvalues -- 3.43866 3.44482 3.47836 3.52467 3.55093 Alpha virt. eigenvalues -- 3.56005 3.60928 3.62739 3.62953 3.71675 Alpha virt. eigenvalues -- 3.77391 3.80238 3.83291 3.88080 3.88086 Alpha virt. eigenvalues -- 3.97359 3.99460 4.01070 4.41995 4.49478 Alpha virt. eigenvalues -- 4.55920 4.66310 4.84469 4.94737 4.98479 Alpha virt. eigenvalues -- 5.00777 5.05632 5.11717 5.15938 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88562 23.73531 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07982 35.59035 35.59113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900607 0.520443 -0.016073 -0.056210 0.063009 0.288753 2 C 0.520443 4.900607 0.288753 0.063009 -0.056210 -0.016073 3 C -0.016073 0.288753 5.312938 0.227537 0.085976 -0.261897 4 N -0.056210 0.063009 0.227537 6.595417 0.302895 0.085976 5 N 0.063009 -0.056210 0.085976 0.302895 6.595417 0.227537 6 C 0.288753 -0.016073 -0.261897 0.085976 0.227537 5.312938 7 H -0.092356 0.016135 -0.004899 0.005991 -0.075105 0.466781 8 H 0.016135 -0.092356 0.466781 -0.075105 0.005991 -0.004899 9 H -0.040574 0.402252 -0.028772 0.001795 -0.000521 0.004691 10 H 0.402252 -0.040574 0.004691 -0.000521 0.001795 -0.028772 7 8 9 10 1 C -0.092356 0.016135 -0.040574 0.402252 2 C 0.016135 -0.092356 0.402252 -0.040574 3 C -0.004899 0.466781 -0.028772 0.004691 4 N 0.005991 -0.075105 0.001795 -0.000521 5 N -0.075105 0.005991 -0.000521 0.001795 6 C 0.466781 -0.004899 0.004691 -0.028772 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567693 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014015 2 C 0.014015 3 C -0.075034 4 N -0.150784 5 N -0.150784 6 C -0.075034 7 H 0.109681 8 H 0.109681 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116137 2 C 0.116137 3 C 0.034647 4 N -0.150784 5 N -0.150784 6 C 0.034647 APT charges: 1 1 C -0.002064 2 C -0.002064 3 C 0.116570 4 N -0.196515 5 N -0.196515 6 C 0.116570 7 H 0.035500 8 H 0.035500 9 H 0.046510 10 H 0.046510 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044445 2 C 0.044445 3 C 0.152069 4 N -0.196515 5 N -0.196515 6 C 0.152069 Electronic spatial extent (au): = 413.6347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0101 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8422 ZZ= -38.3634 XY= -0.0000 XZ= 0.0240 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0405 ZZ= -3.4807 XY= -0.0000 XZ= 0.0240 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= -0.0000 ZZZ= 19.9211 XYY= 0.0535 XXY= 0.0000 XXZ= -1.6098 XZZ= 0.0379 YZZ= 0.0000 YYZ= 5.3317 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1326 YYYY= -230.1413 ZZZZ= -272.8820 XXXY= -0.0000 XXXZ= -0.0019 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.1165 ZZZY= -0.0000 XXYY= -54.3709 XXZZ= -53.7732 YYZZ= -90.4402 XXYZ= -0.0000 YYXZ= 0.0347 ZZXY= -0.0000 N-N= 2.083608884122D+02 E-N=-1.031835766489D+03 KE= 2.633274779919D+02 Exact polarizability: 35.793 0.000 69.955 0.000 -0.000 66.281 Approx polarizability: 54.511 0.000 115.521 -0.024 -0.000 113.870 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 0.000304504 -0.000005238 0.000008460 2 6 0.000304504 0.000005238 0.000008460 3 6 0.000161836 0.000004874 -0.000000113 4 7 -0.000084599 -0.000000220 -0.000000262 5 7 -0.000084599 0.000000220 -0.000000262 6 6 0.000161836 -0.000004874 -0.000000113 7 1 -0.000155024 0.000004343 0.000000248 8 1 -0.000155024 -0.000004343 0.000000248 9 1 -0.000226718 -0.000005487 -0.000008333 10 1 -0.000226718 0.000005487 -0.000008333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304504 RMS 0.000115973 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609276007 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365268209 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.87729390D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04982 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19123 0.19186 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29146 0.30361 0.30999 0.32663 0.37681 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45538 0.45862 0.49987 Alpha virt. eigenvalues -- 0.50596 0.52986 0.54432 0.54676 0.54943 Alpha virt. eigenvalues -- 0.59449 0.59455 0.60122 0.60627 0.65370 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71366 0.75908 0.76778 Alpha virt. eigenvalues -- 0.77844 0.77852 0.79798 0.79825 0.81302 Alpha virt. eigenvalues -- 0.81958 0.83113 0.83430 0.85551 0.89378 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00168 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29923 1.31083 1.33674 1.35996 Alpha virt. eigenvalues -- 1.36379 1.40023 1.44080 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51603 1.59213 1.64556 1.65574 1.66774 Alpha virt. eigenvalues -- 1.72614 1.77875 1.82434 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96726 2.05153 2.15228 2.17529 2.22654 Alpha virt. eigenvalues -- 2.23673 2.40514 2.51293 2.61232 2.61236 Alpha virt. eigenvalues -- 2.62108 2.67025 2.70635 2.72209 2.79296 Alpha virt. eigenvalues -- 2.79405 2.80245 2.82950 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08302 3.10099 3.10640 3.20120 3.21998 Alpha virt. eigenvalues -- 3.23246 3.25082 3.31202 3.36914 3.38157 Alpha virt. eigenvalues -- 3.43865 3.44482 3.47837 3.52465 3.55098 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62949 3.71674 Alpha virt. eigenvalues -- 3.77393 3.80239 3.83293 3.88082 3.88087 Alpha virt. eigenvalues -- 3.97361 3.99458 4.01072 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55918 4.66313 4.84470 4.94738 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11719 5.15935 5.17605 Alpha virt. eigenvalues -- 5.19727 5.39889 5.59675 5.88560 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01380 24.07981 35.59036 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901551 0.519614 -0.015478 -0.056551 0.063363 0.288054 2 C 0.519614 4.901551 0.288054 0.063363 -0.056551 -0.015478 3 C -0.015478 0.288054 5.313450 0.227244 0.086253 -0.262329 4 N -0.056551 0.063363 0.227244 6.595683 0.302637 0.086253 5 N 0.063363 -0.056551 0.086253 0.302637 6.595683 0.227244 6 C 0.288054 -0.015478 -0.262329 0.086253 0.227244 5.313450 7 H -0.092351 0.016132 -0.004897 0.005989 -0.075101 0.466775 8 H 0.016132 -0.092351 0.466775 -0.075101 0.005989 -0.004897 9 H -0.040594 0.402282 -0.028792 0.001798 -0.000524 0.004701 10 H 0.402282 -0.040594 0.004701 -0.000524 0.001798 -0.028792 7 8 9 10 1 C -0.092351 0.016132 -0.040594 0.402282 2 C 0.016132 -0.092351 0.402282 -0.040594 3 C -0.004897 0.466775 -0.028792 0.004701 4 N 0.005989 -0.075101 0.001798 -0.000524 5 N -0.075101 0.005989 -0.000524 0.001798 6 C 0.466775 -0.004897 0.004701 -0.028792 7 H 0.576606 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576606 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567695 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567695 Mulliken charges: 1 1 C 0.013976 2 C 0.013976 3 C -0.074981 4 N -0.150793 5 N -0.150793 6 C -0.074981 7 H 0.109680 8 H 0.109680 9 H 0.102117 10 H 0.102117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116094 2 C 0.116094 3 C 0.034699 4 N -0.150793 5 N -0.150793 6 C 0.034699 APT charges: 1 1 C -0.002064 2 C -0.002064 3 C 0.116569 4 N -0.196516 5 N -0.196516 6 C 0.116569 7 H 0.035501 8 H 0.035501 9 H 0.046511 10 H 0.046511 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152070 4 N -0.196516 5 N -0.196516 6 C 0.152070 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3633 XY= 0.0080 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4807 XY= 0.0080 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9216 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= -0.0000 YZZ= -0.0000 YYZ= 5.3318 XYZ= -0.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1324 YYYY= -230.1399 ZZZZ= -272.8805 XXXY= -0.0053 XXXZ= 0.0000 YYYX= 0.0489 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.3710 XXZZ= -53.7734 YYZZ= -90.4397 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0101 N-N= 2.083609276007D+02 E-N=-1.031835891120D+03 KE= 2.633275258249D+02 Exact polarizability: 35.793 0.008 69.955 -0.000 -0.000 66.281 Approx polarizability: 54.512 0.006 115.521 0.000 -0.000 113.870 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 -0.000467624 0.000000380 -0.000000420 2 6 0.000467624 -0.000000380 -0.000000420 3 6 -0.000523069 -0.000000081 0.000000039 4 7 0.000749402 0.000000043 0.000000482 5 7 -0.000749402 -0.000000043 0.000000482 6 6 0.000523069 0.000000081 0.000000039 7 1 0.000085852 0.000000148 -0.000000208 8 1 -0.000085852 -0.000000148 -0.000000208 9 1 0.000059768 -0.000000128 0.000000106 10 1 -0.000059768 0.000000128 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749402 RMS 0.000266436 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3609276007 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000032 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365268209 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.87729391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04982 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19123 0.19186 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29146 0.30361 0.30999 0.32663 0.37681 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45538 0.45862 0.49987 Alpha virt. eigenvalues -- 0.50596 0.52986 0.54432 0.54676 0.54943 Alpha virt. eigenvalues -- 0.59449 0.59455 0.60122 0.60627 0.65370 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71366 0.75908 0.76778 Alpha virt. eigenvalues -- 0.77844 0.77852 0.79798 0.79825 0.81302 Alpha virt. eigenvalues -- 0.81958 0.83113 0.83430 0.85551 0.89378 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00168 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29923 1.31083 1.33674 1.35996 Alpha virt. eigenvalues -- 1.36379 1.40023 1.44080 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51603 1.59213 1.64556 1.65574 1.66774 Alpha virt. eigenvalues -- 1.72614 1.77875 1.82434 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96726 2.05153 2.15228 2.17529 2.22654 Alpha virt. eigenvalues -- 2.23673 2.40514 2.51293 2.61232 2.61236 Alpha virt. eigenvalues -- 2.62108 2.67025 2.70635 2.72209 2.79296 Alpha virt. eigenvalues -- 2.79405 2.80245 2.82950 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08302 3.10099 3.10640 3.20120 3.21998 Alpha virt. eigenvalues -- 3.23246 3.25082 3.31202 3.36914 3.38157 Alpha virt. eigenvalues -- 3.43865 3.44482 3.47837 3.52465 3.55098 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62949 3.71674 Alpha virt. eigenvalues -- 3.77393 3.80239 3.83293 3.88082 3.88087 Alpha virt. eigenvalues -- 3.97361 3.99458 4.01072 4.41996 4.49479 Alpha virt. eigenvalues -- 4.55918 4.66313 4.84470 4.94738 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11719 5.15935 5.17605 Alpha virt. eigenvalues -- 5.19727 5.39889 5.59675 5.88560 23.73533 Alpha virt. eigenvalues -- 23.96746 24.01380 24.07981 35.59036 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901551 0.519614 -0.015478 -0.056551 0.063363 0.288054 2 C 0.519614 4.901551 0.288054 0.063363 -0.056551 -0.015478 3 C -0.015478 0.288054 5.313450 0.227244 0.086253 -0.262329 4 N -0.056551 0.063363 0.227244 6.595683 0.302637 0.086253 5 N 0.063363 -0.056551 0.086253 0.302637 6.595683 0.227244 6 C 0.288054 -0.015478 -0.262329 0.086253 0.227244 5.313450 7 H -0.092351 0.016132 -0.004897 0.005989 -0.075101 0.466775 8 H 0.016132 -0.092351 0.466775 -0.075101 0.005989 -0.004897 9 H -0.040594 0.402282 -0.028792 0.001798 -0.000524 0.004701 10 H 0.402282 -0.040594 0.004701 -0.000524 0.001798 -0.028792 7 8 9 10 1 C -0.092351 0.016132 -0.040594 0.402282 2 C 0.016132 -0.092351 0.402282 -0.040594 3 C -0.004897 0.466775 -0.028792 0.004701 4 N 0.005989 -0.075101 0.001798 -0.000524 5 N -0.075101 0.005989 -0.000524 0.001798 6 C 0.466775 -0.004897 0.004701 -0.028792 7 H 0.576606 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576606 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567695 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567695 Mulliken charges: 1 1 C 0.013976 2 C 0.013976 3 C -0.074981 4 N -0.150793 5 N -0.150793 6 C -0.074981 7 H 0.109680 8 H 0.109680 9 H 0.102117 10 H 0.102117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116094 2 C 0.116094 3 C 0.034699 4 N -0.150793 5 N -0.150793 6 C 0.034699 APT charges: 1 1 C -0.002064 2 C -0.002064 3 C 0.116569 4 N -0.196516 5 N -0.196516 6 C 0.116569 7 H 0.035501 8 H 0.035501 9 H 0.046511 10 H 0.046511 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152070 4 N -0.196516 5 N -0.196516 6 C 0.152070 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3633 XY= -0.0080 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4807 XY= -0.0080 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9216 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= -0.0000 YZZ= 0.0000 YYZ= 5.3318 XYZ= 0.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1324 YYYY= -230.1399 ZZZZ= -272.8805 XXXY= 0.0053 XXXZ= -0.0000 YYYX= -0.0489 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3710 XXZZ= -53.7734 YYZZ= -90.4397 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0101 N-N= 2.083609276007D+02 E-N=-1.031835891120D+03 KE= 2.633275258249D+02 Exact polarizability: 35.793 -0.008 69.955 0.000 -0.000 66.281 Approx polarizability: 54.512 -0.006 115.521 0.000 -0.000 113.870 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 0.000467624 0.000000380 -0.000000420 2 6 -0.000467624 -0.000000380 -0.000000420 3 6 0.000523069 -0.000000081 0.000000039 4 7 -0.000749402 0.000000043 0.000000482 5 7 0.000749402 -0.000000043 0.000000482 6 6 -0.000523069 0.000000081 0.000000039 7 1 -0.000085852 0.000000148 -0.000000208 8 1 0.000085852 -0.000000148 -0.000000208 9 1 -0.000059768 -0.000000128 0.000000106 10 1 0.000059768 0.000000128 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749402 RMS 0.000266436 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608857181 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365266261 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88645375D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49043 -0.44123 Alpha occ. eigenvalues -- -0.43989 -0.42610 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09793 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32662 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45584 0.45816 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54941 Alpha virt. eigenvalues -- 0.59449 0.59455 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69164 0.71366 0.75908 0.76773 Alpha virt. eigenvalues -- 0.77845 0.77849 0.79798 0.79822 0.81304 Alpha virt. eigenvalues -- 0.81964 0.83112 0.83429 0.85553 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97614 1.00174 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15764 1.21831 1.22810 Alpha virt. eigenvalues -- 1.27144 1.29924 1.31082 1.33675 1.35995 Alpha virt. eigenvalues -- 1.36377 1.40020 1.44082 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51602 1.59213 1.64563 1.65574 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96725 2.05155 2.15225 2.17528 2.22656 Alpha virt. eigenvalues -- 2.23672 2.40512 2.51292 2.61226 2.61237 Alpha virt. eigenvalues -- 2.62103 2.67025 2.70634 2.72207 2.79298 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82947 2.95927 3.03310 Alpha virt. eigenvalues -- 3.08302 3.10098 3.10643 3.20101 3.21996 Alpha virt. eigenvalues -- 3.23244 3.25083 3.31214 3.36918 3.38155 Alpha virt. eigenvalues -- 3.43865 3.44483 3.47836 3.52467 3.55094 Alpha virt. eigenvalues -- 3.56001 3.60930 3.62741 3.62950 3.71674 Alpha virt. eigenvalues -- 3.77390 3.80238 3.83292 3.88081 3.88084 Alpha virt. eigenvalues -- 3.97358 3.99459 4.01071 4.41995 4.49477 Alpha virt. eigenvalues -- 4.55920 4.66312 4.84469 4.94737 4.98478 Alpha virt. eigenvalues -- 5.00777 5.05632 5.11717 5.15938 5.17604 Alpha virt. eigenvalues -- 5.19728 5.39888 5.59677 5.88561 23.73532 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07982 35.59035 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900680 0.520395 -0.016054 -0.056224 0.063027 0.288713 2 C 0.520395 4.900680 0.288713 0.063027 -0.056224 -0.016054 3 C -0.016054 0.288713 5.312970 0.227523 0.085984 -0.261906 4 N -0.056224 0.063027 0.227523 6.595432 0.302878 0.085984 5 N 0.063027 -0.056224 0.085984 0.302878 6.595432 0.227523 6 C 0.288713 -0.016054 -0.261906 0.085984 0.227523 5.312970 7 H -0.092356 0.016137 -0.004900 0.005991 -0.075105 0.466779 8 H 0.016137 -0.092356 0.466779 -0.075105 0.005991 -0.004900 9 H -0.040573 0.402252 -0.028771 0.001795 -0.000521 0.004690 10 H 0.402252 -0.040573 0.004690 -0.000521 0.001795 -0.028771 7 8 9 10 1 C -0.092356 0.016137 -0.040573 0.402252 2 C 0.016137 -0.092356 0.402252 -0.040573 3 C -0.004900 0.466779 -0.028771 0.004690 4 N 0.005991 -0.075105 0.001795 -0.000521 5 N -0.075105 0.005991 -0.000521 0.001795 6 C 0.466779 -0.004900 0.004690 -0.028771 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567692 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567692 Mulliken charges: 1 1 C 0.014004 2 C 0.014004 3 C -0.075028 4 N -0.150779 5 N -0.150779 6 C -0.075028 7 H 0.109682 8 H 0.109682 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116125 2 C 0.116125 3 C 0.034654 4 N -0.150779 5 N -0.150779 6 C 0.034654 APT charges: 1 1 C -0.002067 2 C -0.002067 3 C 0.116570 4 N -0.196516 5 N -0.196516 6 C 0.116570 7 H 0.035502 8 H 0.035502 9 H 0.046511 10 H 0.046511 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044444 2 C 0.044444 3 C 0.152071 4 N -0.196516 5 N -0.196516 6 C 0.152071 Electronic spatial extent (au): = 413.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3634 XY= 0.0290 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0404 ZZ= -3.4806 XY= 0.0290 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9214 XYY= -0.0000 XXY= -0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3317 XYZ= 0.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1326 YYYY= -230.1427 ZZZZ= -272.8811 XXXY= -0.0105 XXXZ= 0.0000 YYYX= 0.1663 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.3708 XXZZ= -53.7733 YYZZ= -90.4401 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0406 N-N= 2.083608857181D+02 E-N=-1.031835762966D+03 KE= 2.633274821062D+02 Exact polarizability: 35.793 -0.005 69.956 -0.000 -0.000 66.281 Approx polarizability: 54.512 -0.065 115.522 -0.000 -0.000 113.870 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 -0.000356823 -0.000002439 0.000003454 2 6 0.000356823 0.000002439 0.000003454 3 6 0.000633360 0.000009655 0.000000400 4 7 -0.000012257 -0.000000897 -0.000000859 5 7 0.000012257 0.000000897 -0.000000859 6 6 -0.000633360 -0.000009655 0.000000400 7 1 0.000327114 0.000008719 0.000000486 8 1 -0.000327114 -0.000008719 0.000000486 9 1 -0.000227757 -0.000002049 -0.000003481 10 1 0.000227757 0.000002049 -0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633360 RMS 0.000214118 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608857181 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365266261 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88645376D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49043 -0.44123 Alpha occ. eigenvalues -- -0.43989 -0.42610 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09793 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32662 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45584 0.45816 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54941 Alpha virt. eigenvalues -- 0.59449 0.59455 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69164 0.71366 0.75908 0.76773 Alpha virt. eigenvalues -- 0.77845 0.77849 0.79798 0.79822 0.81304 Alpha virt. eigenvalues -- 0.81964 0.83112 0.83429 0.85553 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97614 1.00174 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15764 1.21831 1.22810 Alpha virt. eigenvalues -- 1.27144 1.29924 1.31082 1.33675 1.35995 Alpha virt. eigenvalues -- 1.36377 1.40020 1.44082 1.44948 1.46250 Alpha virt. eigenvalues -- 1.51602 1.59213 1.64563 1.65574 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96725 2.05155 2.15225 2.17528 2.22656 Alpha virt. eigenvalues -- 2.23672 2.40512 2.51292 2.61226 2.61237 Alpha virt. eigenvalues -- 2.62103 2.67025 2.70634 2.72207 2.79298 Alpha virt. eigenvalues -- 2.79406 2.80244 2.82947 2.95927 3.03310 Alpha virt. eigenvalues -- 3.08302 3.10098 3.10643 3.20101 3.21996 Alpha virt. eigenvalues -- 3.23244 3.25083 3.31214 3.36918 3.38155 Alpha virt. eigenvalues -- 3.43865 3.44483 3.47836 3.52467 3.55094 Alpha virt. eigenvalues -- 3.56001 3.60930 3.62741 3.62950 3.71674 Alpha virt. eigenvalues -- 3.77390 3.80238 3.83292 3.88081 3.88084 Alpha virt. eigenvalues -- 3.97358 3.99459 4.01071 4.41995 4.49477 Alpha virt. eigenvalues -- 4.55920 4.66312 4.84469 4.94737 4.98478 Alpha virt. eigenvalues -- 5.00777 5.05632 5.11717 5.15938 5.17604 Alpha virt. eigenvalues -- 5.19728 5.39888 5.59677 5.88561 23.73532 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07982 35.59035 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900680 0.520395 -0.016054 -0.056224 0.063027 0.288713 2 C 0.520395 4.900680 0.288713 0.063027 -0.056224 -0.016054 3 C -0.016054 0.288713 5.312970 0.227523 0.085984 -0.261906 4 N -0.056224 0.063027 0.227523 6.595432 0.302878 0.085984 5 N 0.063027 -0.056224 0.085984 0.302878 6.595432 0.227523 6 C 0.288713 -0.016054 -0.261906 0.085984 0.227523 5.312970 7 H -0.092356 0.016137 -0.004900 0.005991 -0.075105 0.466779 8 H 0.016137 -0.092356 0.466779 -0.075105 0.005991 -0.004900 9 H -0.040573 0.402252 -0.028771 0.001795 -0.000521 0.004690 10 H 0.402252 -0.040573 0.004690 -0.000521 0.001795 -0.028771 7 8 9 10 1 C -0.092356 0.016137 -0.040573 0.402252 2 C 0.016137 -0.092356 0.402252 -0.040573 3 C -0.004900 0.466779 -0.028771 0.004690 4 N 0.005991 -0.075105 0.001795 -0.000521 5 N -0.075105 0.005991 -0.000521 0.001795 6 C 0.466779 -0.004900 0.004690 -0.028771 7 H 0.576607 0.000142 -0.000386 -0.002591 8 H 0.000142 0.576607 -0.002591 -0.000386 9 H -0.000386 -0.002591 0.567692 -0.005707 10 H -0.002591 -0.000386 -0.005707 0.567692 Mulliken charges: 1 1 C 0.014004 2 C 0.014004 3 C -0.075028 4 N -0.150779 5 N -0.150779 6 C -0.075028 7 H 0.109682 8 H 0.109682 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116125 2 C 0.116125 3 C 0.034654 4 N -0.150779 5 N -0.150779 6 C 0.034654 APT charges: 1 1 C -0.002067 2 C -0.002067 3 C 0.116570 4 N -0.196516 5 N -0.196516 6 C 0.116570 7 H 0.035502 8 H 0.035502 9 H 0.046511 10 H 0.046511 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044444 2 C 0.044444 3 C 0.152071 4 N -0.196516 5 N -0.196516 6 C 0.152071 Electronic spatial extent (au): = 413.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3634 XY= -0.0290 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0404 ZZ= -3.4806 XY= -0.0290 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9214 XYY= -0.0000 XXY= -0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3317 XYZ= -0.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1326 YYYY= -230.1427 ZZZZ= -272.8811 XXXY= 0.0105 XXXZ= 0.0000 YYYX= -0.1663 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3708 XXZZ= -53.7733 YYZZ= -90.4401 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0406 N-N= 2.083608857181D+02 E-N=-1.031835762966D+03 KE= 2.633274821062D+02 Exact polarizability: 35.793 0.005 69.956 0.000 -0.000 66.281 Approx polarizability: 54.512 0.065 115.522 0.000 -0.000 113.870 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 0.000356823 -0.000002439 0.000003454 2 6 -0.000356823 0.000002439 0.000003454 3 6 -0.000633360 0.000009655 0.000000400 4 7 0.000012257 -0.000000897 -0.000000859 5 7 -0.000012257 0.000000897 -0.000000859 6 6 0.000633360 -0.000009655 0.000000400 7 1 -0.000327114 0.000008719 0.000000486 8 1 0.000327114 -0.000008719 0.000000486 9 1 0.000227757 -0.000002049 -0.000003481 10 1 -0.000227757 0.000002049 -0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633360 RMS 0.000214118 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608827401 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000075 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000079 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365265768 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88890612D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42609 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09793 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20435 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27280 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30998 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45586 0.45814 0.49991 Alpha virt. eigenvalues -- 0.50591 0.52987 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59448 0.59455 0.60124 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71366 0.75907 0.76715 Alpha virt. eigenvalues -- 0.77844 0.77909 0.79796 0.79827 0.81305 Alpha virt. eigenvalues -- 0.81960 0.83113 0.83430 0.85551 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97612 1.00172 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15764 1.21829 1.22812 Alpha virt. eigenvalues -- 1.27144 1.29922 1.31082 1.33674 1.35994 Alpha virt. eigenvalues -- 1.36380 1.40022 1.44078 1.44943 1.46249 Alpha virt. eigenvalues -- 1.51601 1.59218 1.64565 1.65517 1.66828 Alpha virt. eigenvalues -- 1.72615 1.77876 1.82434 1.92799 1.93622 Alpha virt. eigenvalues -- 1.96726 2.05155 2.15225 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40514 2.51286 2.61231 2.61236 Alpha virt. eigenvalues -- 2.62102 2.67021 2.70629 2.72206 2.79294 Alpha virt. eigenvalues -- 2.79406 2.80251 2.82945 2.95927 3.03308 Alpha virt. eigenvalues -- 3.08299 3.10100 3.10650 3.20086 3.21996 Alpha virt. eigenvalues -- 3.23242 3.25106 3.31202 3.36924 3.38155 Alpha virt. eigenvalues -- 3.43865 3.44483 3.47835 3.52466 3.55089 Alpha virt. eigenvalues -- 3.56006 3.60928 3.62735 3.62956 3.71675 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83293 3.88079 3.88084 Alpha virt. eigenvalues -- 3.97359 3.99460 4.01069 4.41994 4.49478 Alpha virt. eigenvalues -- 4.55920 4.66306 4.84470 4.94737 4.98470 Alpha virt. eigenvalues -- 5.00785 5.05632 5.11717 5.15938 5.17603 Alpha virt. eigenvalues -- 5.19728 5.39887 5.59676 5.88561 23.73532 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07982 35.59034 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900743 0.520338 -0.016004 -0.056242 0.063047 0.288661 2 C 0.520338 4.900743 0.288661 0.063047 -0.056242 -0.016004 3 C -0.016004 0.288661 5.313001 0.227506 0.086003 -0.261942 4 N -0.056242 0.063047 0.227506 6.595441 0.302866 0.086003 5 N 0.063047 -0.056242 0.086003 0.302866 6.595441 0.227506 6 C 0.288661 -0.016004 -0.261942 0.086003 0.227506 5.313001 7 H -0.092358 0.016137 -0.004901 0.005991 -0.075105 0.466781 8 H 0.016137 -0.092358 0.466781 -0.075105 0.005991 -0.004901 9 H -0.040576 0.402255 -0.028774 0.001795 -0.000521 0.004691 10 H 0.402255 -0.040576 0.004691 -0.000521 0.001795 -0.028774 7 8 9 10 1 C -0.092358 0.016137 -0.040576 0.402255 2 C 0.016137 -0.092358 0.402255 -0.040576 3 C -0.004901 0.466781 -0.028774 0.004691 4 N 0.005991 -0.075105 0.001795 -0.000521 5 N -0.075105 0.005991 -0.000521 0.001795 6 C 0.466781 -0.004901 0.004691 -0.028774 7 H 0.576606 0.000142 -0.000386 -0.002592 8 H 0.000142 0.576606 -0.002592 -0.000386 9 H -0.000386 -0.002592 0.567693 -0.005707 10 H -0.002592 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014000 2 C 0.014000 3 C -0.075024 4 N -0.150780 5 N -0.150780 6 C -0.075024 7 H 0.109684 8 H 0.109684 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116120 2 C 0.116120 3 C 0.034660 4 N -0.150780 5 N -0.150780 6 C 0.034660 APT charges: 1 1 C -0.002067 2 C -0.002067 3 C 0.116570 4 N -0.196515 5 N -0.196515 6 C 0.116570 7 H 0.035501 8 H 0.035501 9 H 0.046512 10 H 0.046512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044444 2 C 0.044444 3 C 0.152071 4 N -0.196515 5 N -0.196515 6 C 0.152071 Electronic spatial extent (au): = 413.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3633 XY= -0.0000 XZ= 0.0111 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0404 ZZ= -3.4806 XY= -0.0000 XZ= 0.0111 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= 0.0000 ZZZ= 19.9214 XYY= -0.0452 XXY= -0.0000 XXZ= -1.6098 XZZ= 0.0347 YZZ= -0.0000 YYZ= 5.3318 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1325 YYYY= -230.1429 ZZZZ= -272.8809 XXXY= -0.0000 XXXZ= -0.0053 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0546 ZZZY= 0.0000 XXYY= -54.3709 XXZZ= -53.7733 YYZZ= -90.4400 XXYZ= 0.0000 YYXZ= 0.0343 ZZXY= -0.0000 N-N= 2.083608827401D+02 E-N=-1.031835763337D+03 KE= 2.633274884304D+02 Exact polarizability: 35.793 0.000 69.956 -0.003 -0.000 66.281 Approx polarizability: 54.512 0.000 115.522 -0.026 0.000 113.870 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 0.000530857 -0.000001220 0.000003695 2 6 0.000530857 0.000001220 0.000003695 3 6 -0.000780553 0.000009385 -0.000000960 4 7 0.000133799 -0.000000119 -0.000000172 5 7 0.000133799 0.000000119 -0.000000172 6 6 -0.000780553 -0.000009385 -0.000000960 7 1 0.000336526 0.000007999 0.000000288 8 1 0.000336526 -0.000007999 0.000000288 9 1 -0.000220629 -0.000002163 -0.000002851 10 1 -0.000220629 0.000002163 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780553 RMS 0.000267218 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608827401 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000075 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000079 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365265768 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88890611D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21417 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42609 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09793 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14792 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20435 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27280 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30998 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45586 0.45814 0.49991 Alpha virt. eigenvalues -- 0.50591 0.52987 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59448 0.59455 0.60124 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71366 0.75907 0.76715 Alpha virt. eigenvalues -- 0.77844 0.77909 0.79796 0.79827 0.81305 Alpha virt. eigenvalues -- 0.81960 0.83113 0.83430 0.85551 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95529 0.97612 1.00172 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15764 1.21829 1.22812 Alpha virt. eigenvalues -- 1.27144 1.29922 1.31082 1.33674 1.35994 Alpha virt. eigenvalues -- 1.36380 1.40022 1.44078 1.44943 1.46249 Alpha virt. eigenvalues -- 1.51601 1.59218 1.64565 1.65517 1.66828 Alpha virt. eigenvalues -- 1.72615 1.77876 1.82434 1.92799 1.93622 Alpha virt. eigenvalues -- 1.96726 2.05155 2.15225 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40514 2.51286 2.61231 2.61236 Alpha virt. eigenvalues -- 2.62102 2.67021 2.70629 2.72206 2.79294 Alpha virt. eigenvalues -- 2.79406 2.80251 2.82945 2.95927 3.03308 Alpha virt. eigenvalues -- 3.08299 3.10100 3.10650 3.20086 3.21996 Alpha virt. eigenvalues -- 3.23242 3.25106 3.31202 3.36924 3.38155 Alpha virt. eigenvalues -- 3.43865 3.44483 3.47835 3.52466 3.55089 Alpha virt. eigenvalues -- 3.56006 3.60928 3.62735 3.62956 3.71675 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83293 3.88079 3.88084 Alpha virt. eigenvalues -- 3.97359 3.99460 4.01069 4.41994 4.49478 Alpha virt. eigenvalues -- 4.55920 4.66306 4.84470 4.94737 4.98470 Alpha virt. eigenvalues -- 5.00785 5.05632 5.11717 5.15938 5.17603 Alpha virt. eigenvalues -- 5.19728 5.39887 5.59676 5.88561 23.73532 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07982 35.59034 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900743 0.520338 -0.016004 -0.056242 0.063047 0.288661 2 C 0.520338 4.900743 0.288661 0.063047 -0.056242 -0.016004 3 C -0.016004 0.288661 5.313001 0.227506 0.086003 -0.261942 4 N -0.056242 0.063047 0.227506 6.595441 0.302866 0.086003 5 N 0.063047 -0.056242 0.086003 0.302866 6.595441 0.227506 6 C 0.288661 -0.016004 -0.261942 0.086003 0.227506 5.313001 7 H -0.092358 0.016137 -0.004901 0.005991 -0.075105 0.466781 8 H 0.016137 -0.092358 0.466781 -0.075105 0.005991 -0.004901 9 H -0.040576 0.402255 -0.028774 0.001795 -0.000521 0.004691 10 H 0.402255 -0.040576 0.004691 -0.000521 0.001795 -0.028774 7 8 9 10 1 C -0.092358 0.016137 -0.040576 0.402255 2 C 0.016137 -0.092358 0.402255 -0.040576 3 C -0.004901 0.466781 -0.028774 0.004691 4 N 0.005991 -0.075105 0.001795 -0.000521 5 N -0.075105 0.005991 -0.000521 0.001795 6 C 0.466781 -0.004901 0.004691 -0.028774 7 H 0.576606 0.000142 -0.000386 -0.002592 8 H 0.000142 0.576606 -0.002592 -0.000386 9 H -0.000386 -0.002592 0.567693 -0.005707 10 H -0.002592 -0.000386 -0.005707 0.567693 Mulliken charges: 1 1 C 0.014000 2 C 0.014000 3 C -0.075024 4 N -0.150780 5 N -0.150780 6 C -0.075024 7 H 0.109684 8 H 0.109684 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116120 2 C 0.116120 3 C 0.034660 4 N -0.150780 5 N -0.150780 6 C 0.034660 APT charges: 1 1 C -0.002067 2 C -0.002067 3 C 0.116570 4 N -0.196515 5 N -0.196515 6 C 0.116570 7 H 0.035501 8 H 0.035501 9 H 0.046512 10 H 0.046512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044444 2 C 0.044444 3 C 0.152071 4 N -0.196515 5 N -0.196515 6 C 0.152071 Electronic spatial extent (au): = 413.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3633 XY= 0.0000 XZ= -0.0111 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0404 ZZ= -3.4806 XY= 0.0000 XZ= -0.0111 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= 0.0000 ZZZ= 19.9214 XYY= 0.0452 XXY= -0.0000 XXZ= -1.6098 XZZ= -0.0347 YZZ= 0.0000 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1325 YYYY= -230.1429 ZZZZ= -272.8809 XXXY= 0.0000 XXXZ= 0.0053 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0546 ZZZY= 0.0000 XXYY= -54.3709 XXZZ= -53.7733 YYZZ= -90.4400 XXYZ= -0.0000 YYXZ= -0.0343 ZZXY= 0.0000 N-N= 2.083608827401D+02 E-N=-1.031835763337D+03 KE= 2.633274884304D+02 Exact polarizability: 35.793 -0.000 69.956 0.003 -0.000 66.281 Approx polarizability: 54.512 -0.000 115.522 0.026 0.000 113.870 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 -0.000530857 -0.000001220 0.000003695 2 6 -0.000530857 0.000001220 0.000003695 3 6 0.000780553 0.000009385 -0.000000960 4 7 -0.000133799 -0.000000119 -0.000000172 5 7 -0.000133799 0.000000119 -0.000000172 6 6 0.000780553 -0.000009385 -0.000000960 7 1 -0.000336526 0.000007999 0.000000288 8 1 -0.000336526 -0.000007999 0.000000288 9 1 0.000220629 -0.000002163 -0.000002851 10 1 0.000220629 0.000002163 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780553 RMS 0.000267218 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.5035972232 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 -0.000081 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365265401 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89291788D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.22D+01 6.03D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.54D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.69D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.71D-04 6.63D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.95D-06 4.19D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.57D-09 1.47D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.57D-12 5.99D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.99D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.29 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 -- -14.35384 -14.35358 -10.22484 -10.22481 -10.21396 Alpha occ. eigenvalues -- -10.21333 -1.02913 -0.83930 -0.83846 -0.67482 Alpha occ. eigenvalues -- -0.66965 -0.54807 -0.52804 -0.49022 -0.44122 Alpha occ. eigenvalues -- -0.44046 -0.42617 -0.32364 -0.32106 -0.30617 Alpha occ. eigenvalues -- -0.24647 Alpha virt. eigenvalues -- -0.06664 -0.04550 -0.00643 0.01447 0.02936 Alpha virt. eigenvalues -- 0.04698 0.04978 0.05195 0.07557 0.07833 Alpha virt. eigenvalues -- 0.09323 0.09450 0.09827 0.10970 0.12894 Alpha virt. eigenvalues -- 0.14576 0.14811 0.15716 0.15999 0.18245 Alpha virt. eigenvalues -- 0.18917 0.19123 0.19192 0.20459 0.21691 Alpha virt. eigenvalues -- 0.22664 0.25034 0.25555 0.27282 0.28174 Alpha virt. eigenvalues -- 0.29187 0.30389 0.31035 0.32714 0.37721 Alpha virt. eigenvalues -- 0.44212 0.45278 0.45578 0.45904 0.50002 Alpha virt. eigenvalues -- 0.50590 0.52980 0.54445 0.54764 0.54940 Alpha virt. eigenvalues -- 0.59461 0.59482 0.60126 0.60644 0.65394 Alpha virt. eigenvalues -- 0.67737 0.69180 0.71420 0.75916 0.76824 Alpha virt. eigenvalues -- 0.77877 0.77895 0.79801 0.79829 0.81345 Alpha virt. eigenvalues -- 0.81986 0.83103 0.83423 0.85601 0.89383 Alpha virt. eigenvalues -- 0.92986 0.95585 0.97626 1.00192 1.02210 Alpha virt. eigenvalues -- 1.09677 1.13311 1.15790 1.21851 1.22865 Alpha virt. eigenvalues -- 1.27159 1.29984 1.31144 1.33706 1.36110 Alpha virt. eigenvalues -- 1.36472 1.40059 1.44073 1.45003 1.46283 Alpha virt. eigenvalues -- 1.51689 1.59296 1.64641 1.65603 1.66823 Alpha virt. eigenvalues -- 1.72641 1.77921 1.82562 1.92939 1.93682 Alpha virt. eigenvalues -- 1.96772 2.05210 2.15276 2.17609 2.22790 Alpha virt. eigenvalues -- 2.23806 2.40603 2.51428 2.61252 2.61343 Alpha virt. eigenvalues -- 2.62181 2.67064 2.70672 2.72219 2.79338 Alpha virt. eigenvalues -- 2.79431 2.80284 2.83068 2.96009 3.03380 Alpha virt. eigenvalues -- 3.08176 3.10103 3.10632 3.20079 3.22070 Alpha virt. eigenvalues -- 3.23236 3.24980 3.31210 3.36955 3.38200 Alpha virt. eigenvalues -- 3.43979 3.44538 3.47897 3.52608 3.55084 Alpha virt. eigenvalues -- 3.56058 3.60971 3.62839 3.63012 3.71781 Alpha virt. eigenvalues -- 3.77458 3.80253 3.83319 3.88200 3.88201 Alpha virt. eigenvalues -- 3.97430 3.99555 4.01269 4.42075 4.49597 Alpha virt. eigenvalues -- 4.56127 4.66428 4.84457 4.94655 4.98693 Alpha virt. eigenvalues -- 5.00910 5.05688 5.11374 5.15958 5.17558 Alpha virt. eigenvalues -- 5.19837 5.40013 5.59955 5.89334 23.73546 Alpha virt. eigenvalues -- 23.97064 24.01455 24.08281 35.59095 35.59354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901249 0.519083 -0.014652 -0.056488 0.063702 0.287754 2 C 0.519083 4.901249 0.287754 0.063702 -0.056488 -0.014652 3 C -0.014652 0.287754 5.314725 0.226528 0.086237 -0.263852 4 N -0.056488 0.063702 0.226528 6.594567 0.304168 0.086237 5 N 0.063702 -0.056488 0.086237 0.304168 6.594567 0.226528 6 C 0.287754 -0.014652 -0.263852 0.086237 0.226528 5.314725 7 H -0.092691 0.016249 -0.005017 0.005978 -0.075371 0.467328 8 H 0.016249 -0.092691 0.467328 -0.075371 0.005978 -0.005017 9 H -0.040531 0.402347 -0.028834 0.001832 -0.000549 0.004633 10 H 0.402347 -0.040531 0.004633 -0.000549 0.001832 -0.028834 7 8 9 10 1 C -0.092691 0.016249 -0.040531 0.402347 2 C 0.016249 -0.092691 0.402347 -0.040531 3 C -0.005017 0.467328 -0.028834 0.004633 4 N 0.005978 -0.075371 0.001832 -0.000549 5 N -0.075371 0.005978 -0.000549 0.001832 6 C 0.467328 -0.005017 0.004633 -0.028834 7 H 0.576896 0.000142 -0.000387 -0.002618 8 H 0.000142 0.576896 -0.002618 -0.000387 9 H -0.000387 -0.002618 0.567829 -0.005706 10 H -0.002618 -0.000387 -0.005706 0.567829 Mulliken charges: 1 1 C 0.013978 2 C 0.013978 3 C -0.074850 4 N -0.150604 5 N -0.150604 6 C -0.074850 7 H 0.109493 8 H 0.109493 9 H 0.101983 10 H 0.101983 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115962 2 C 0.115962 3 C 0.034642 4 N -0.150604 5 N -0.150604 6 C 0.034642 APT charges: 1 1 C -0.001718 2 C -0.001718 3 C 0.116535 4 N -0.196562 5 N -0.196562 6 C 0.116535 7 H 0.035345 8 H 0.035345 9 H 0.046400 10 H 0.046400 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044682 2 C 0.044682 3 C 0.151881 4 N -0.196562 5 N -0.196562 6 C 0.151881 Electronic spatial extent (au): = 413.1836 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3085 Tot= 4.3085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4288 YY= -29.8519 ZZ= -38.3586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5491 YY= 5.0279 ZZ= -3.4788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.8896 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6105 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3251 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1008 YYYY= -229.9505 ZZZZ= -272.5900 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3069 XXZZ= -53.7001 YYZZ= -90.3194 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.085035972232D+02 E-N=-1.032131916062D+03 KE= 2.633430232318D+02 Exact polarizability: 35.768 -0.000 69.877 -0.000 -0.000 66.212 Approx polarizability: 54.473 0.000 115.294 -0.000 -0.000 113.660 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 -0.000100453 0.000741558 2 6 -0.000000000 0.000100453 0.000741558 3 6 0.000000000 0.000889701 -0.000103631 4 7 -0.000000000 0.001121142 -0.000770129 5 7 0.000000000 -0.001121142 -0.000770129 6 6 -0.000000000 -0.000889701 -0.000103631 7 1 -0.000000000 -0.000085145 0.000036028 8 1 -0.000000000 0.000085145 0.000036028 9 1 -0.000000000 -0.000035697 0.000096174 10 1 0.000000000 0.000035697 0.000096174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121142 RMS 0.000464143 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.2187904743 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365265450 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88483434D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.27D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.59D+01 1.78D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.73D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.82D-04 6.55D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.98D-06 4.22D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.66D-09 1.51D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.52D-12 6.12D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.40 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 -- -14.35430 -14.35404 -10.22546 -10.22543 -10.21439 Alpha occ. eigenvalues -- -10.21376 -1.02718 -0.83911 -0.83772 -0.67449 Alpha occ. eigenvalues -- -0.66908 -0.54760 -0.52744 -0.49065 -0.44106 Alpha occ. eigenvalues -- -0.43949 -0.42604 -0.32325 -0.32060 -0.30610 Alpha occ. eigenvalues -- -0.24735 Alpha virt. eigenvalues -- -0.06715 -0.04584 -0.00644 0.01442 0.02931 Alpha virt. eigenvalues -- 0.04690 0.04985 0.05196 0.07554 0.07828 Alpha virt. eigenvalues -- 0.09302 0.09446 0.09760 0.10969 0.12890 Alpha virt. eigenvalues -- 0.14573 0.14775 0.15710 0.15996 0.18193 Alpha virt. eigenvalues -- 0.18900 0.19126 0.19178 0.20412 0.21645 Alpha virt. eigenvalues -- 0.22576 0.25027 0.25543 0.27279 0.28146 Alpha virt. eigenvalues -- 0.29107 0.30332 0.30962 0.32613 0.37655 Alpha virt. eigenvalues -- 0.44155 0.45254 0.45593 0.45726 0.49980 Alpha virt. eigenvalues -- 0.50594 0.52992 0.54418 0.54596 0.54941 Alpha virt. eigenvalues -- 0.59429 0.59439 0.60119 0.60611 0.65341 Alpha virt. eigenvalues -- 0.67603 0.69150 0.71314 0.75899 0.76733 Alpha virt. eigenvalues -- 0.77795 0.77828 0.79794 0.79823 0.81266 Alpha virt. eigenvalues -- 0.81931 0.83124 0.83435 0.85498 0.89375 Alpha virt. eigenvalues -- 0.92971 0.95476 0.97601 1.00154 1.02150 Alpha virt. eigenvalues -- 1.09695 1.13274 1.15736 1.21810 1.22757 Alpha virt. eigenvalues -- 1.27133 1.29864 1.31020 1.33646 1.35881 Alpha virt. eigenvalues -- 1.36287 1.39987 1.44088 1.44893 1.46218 Alpha virt. eigenvalues -- 1.51519 1.59132 1.64487 1.65535 1.66725 Alpha virt. eigenvalues -- 1.72590 1.77827 1.82306 1.92657 1.93566 Alpha virt. eigenvalues -- 1.96683 2.05105 2.15180 2.17447 2.22526 Alpha virt. eigenvalues -- 2.23542 2.40427 2.51159 2.61130 2.61221 Alpha virt. eigenvalues -- 2.62036 2.66977 2.70598 2.72203 2.79256 Alpha virt. eigenvalues -- 2.79380 2.80204 2.82830 2.95842 3.03237 Alpha virt. eigenvalues -- 3.08423 3.10094 3.10662 3.20143 3.21927 Alpha virt. eigenvalues -- 3.23259 3.25184 3.31193 3.36881 3.38106 Alpha virt. eigenvalues -- 3.43752 3.44427 3.47777 3.52325 3.55112 Alpha virt. eigenvalues -- 3.55943 3.60890 3.62642 3.62888 3.71570 Alpha virt. eigenvalues -- 3.77330 3.80223 3.83268 3.87964 3.87975 Alpha virt. eigenvalues -- 3.97292 3.99364 4.00876 4.41915 4.49361 Alpha virt. eigenvalues -- 4.55715 4.66199 4.84477 4.94817 4.98271 Alpha virt. eigenvalues -- 5.00644 5.05577 5.12047 5.15920 5.17664 Alpha virt. eigenvalues -- 5.19624 5.39763 5.59401 5.87797 23.73520 Alpha virt. eigenvalues -- 23.96430 24.01306 24.07688 35.58878 35.58976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899967 0.521798 -0.017492 -0.055927 0.062317 0.289760 2 C 0.521798 4.899967 0.289760 0.062317 -0.055927 -0.017492 3 C -0.017492 0.289760 5.311115 0.228547 0.085709 -0.259952 4 N -0.055927 0.062317 0.228547 6.596271 0.301629 0.085709 5 N 0.062317 -0.055927 0.085709 0.301629 6.596271 0.228547 6 C 0.289760 -0.017492 -0.259952 0.085709 0.228547 5.311115 7 H -0.092030 0.016024 -0.004783 0.006004 -0.074838 0.466244 8 H 0.016024 -0.092030 0.466244 -0.074838 0.006004 -0.004783 9 H -0.040621 0.402169 -0.028715 0.001759 -0.000494 0.004750 10 H 0.402169 -0.040621 0.004750 -0.000494 0.001759 -0.028715 7 8 9 10 1 C -0.092030 0.016024 -0.040621 0.402169 2 C 0.016024 -0.092030 0.402169 -0.040621 3 C -0.004783 0.466244 -0.028715 0.004750 4 N 0.006004 -0.074838 0.001759 -0.000494 5 N -0.074838 0.006004 -0.000494 0.001759 6 C 0.466244 -0.004783 0.004750 -0.028715 7 H 0.576319 0.000142 -0.000384 -0.002565 8 H 0.000142 0.576319 -0.002565 -0.000384 9 H -0.000384 -0.002565 0.567558 -0.005708 10 H -0.002565 -0.000384 -0.005708 0.567558 Mulliken charges: 1 1 C 0.014037 2 C 0.014037 3 C -0.075181 4 N -0.150976 5 N -0.150976 6 C -0.075181 7 H 0.109868 8 H 0.109868 9 H 0.102252 10 H 0.102252 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116290 2 C 0.116290 3 C 0.034686 4 N -0.150976 5 N -0.150976 6 C 0.034686 APT charges: 1 1 C -0.002413 2 C -0.002413 3 C 0.116603 4 N -0.196466 5 N -0.196466 6 C 0.116603 7 H 0.035655 8 H 0.035655 9 H 0.046621 10 H 0.046621 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044208 2 C 0.044208 3 C 0.152258 4 N -0.196466 5 N -0.196466 6 C 0.152258 Electronic spatial extent (au): = 414.0850 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 4.3170 Tot= 4.3170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4562 YY= -29.8322 ZZ= -38.3679 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5708 YY= 5.0532 ZZ= -3.4824 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 19.9538 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6091 XZZ= -0.0000 YZZ= -0.0000 YYZ= 5.3386 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1635 YYYY= -230.3289 ZZZZ= -273.1705 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.4351 XXZZ= -53.8465 YYZZ= -90.5600 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.082187904743D+02 E-N=-1.031540999250D+03 KE= 2.633121432489D+02 Exact polarizability: 35.818 -0.000 70.033 0.000 -0.000 66.349 Approx polarizability: 54.549 -0.000 115.746 0.000 -0.000 114.078 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 0.000102568 -0.000735474 2 6 0.000000000 -0.000102568 -0.000735474 3 6 -0.000000000 -0.000883628 0.000100884 4 7 0.000000000 -0.001097528 0.000767270 5 7 -0.000000000 0.001097528 0.000767270 6 6 0.000000000 0.000883628 0.000100884 7 1 0.000000000 0.000085161 -0.000036519 8 1 -0.000000000 -0.000085161 -0.000036519 9 1 -0.000000000 0.000035343 -0.000096162 10 1 -0.000000000 -0.000035343 -0.000096162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097528 RMS 0.000458605 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608813246 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365265296 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.86587355D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.53D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44115 Alpha occ. eigenvalues -- -0.43997 -0.42610 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07555 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09793 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19121 0.19188 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22618 0.25030 0.25549 0.27280 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45493 0.45901 0.49990 Alpha virt. eigenvalues -- 0.50593 0.52986 0.54432 0.54679 0.54940 Alpha virt. eigenvalues -- 0.59450 0.59453 0.60122 0.60629 0.65367 Alpha virt. eigenvalues -- 0.67667 0.69165 0.71367 0.75902 0.76775 Alpha virt. eigenvalues -- 0.77846 0.77851 0.79799 0.79814 0.81289 Alpha virt. eigenvalues -- 0.81980 0.83117 0.83430 0.85550 0.89380 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97614 1.00164 1.02175 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21832 1.22810 Alpha virt. eigenvalues -- 1.27145 1.29923 1.31082 1.33669 1.35995 Alpha virt. eigenvalues -- 1.36377 1.40018 1.44072 1.44939 1.46250 Alpha virt. eigenvalues -- 1.51602 1.59213 1.64477 1.65679 1.66772 Alpha virt. eigenvalues -- 1.72615 1.77877 1.82434 1.92798 1.93621 Alpha virt. eigenvalues -- 1.96726 2.05153 2.15201 2.17546 2.22655 Alpha virt. eigenvalues -- 2.23678 2.40512 2.51289 2.61231 2.61236 Alpha virt. eigenvalues -- 2.62091 2.67022 2.70628 2.72201 2.79307 Alpha virt. eigenvalues -- 2.79393 2.80244 2.82964 2.95926 3.03309 Alpha virt. eigenvalues -- 3.08296 3.10098 3.10579 3.20169 3.21993 Alpha virt. eigenvalues -- 3.23243 3.25087 3.31203 3.36915 3.38155 Alpha virt. eigenvalues -- 3.43866 3.44485 3.47835 3.52465 3.55092 Alpha virt. eigenvalues -- 3.56001 3.60927 3.62744 3.62949 3.71673 Alpha virt. eigenvalues -- 3.77390 3.80239 3.83294 3.88080 3.88081 Alpha virt. eigenvalues -- 3.97358 3.99459 4.01070 4.41995 4.49474 Alpha virt. eigenvalues -- 4.55917 4.66311 4.84468 4.94737 4.98480 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11717 5.15936 5.17604 Alpha virt. eigenvalues -- 5.19728 5.39888 5.59676 5.88561 23.73534 Alpha virt. eigenvalues -- 23.96745 24.01379 24.07982 35.59035 35.59109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901755 0.519376 -0.015405 -0.056494 0.063306 0.287994 2 C 0.519376 4.901755 0.287994 0.063306 -0.056494 -0.015405 3 C -0.015405 0.287994 5.313474 0.227311 0.086189 -0.262320 4 N -0.056494 0.063306 0.227311 6.595552 0.302755 0.086189 5 N 0.063306 -0.056494 0.086189 0.302755 6.595552 0.227311 6 C 0.287994 -0.015405 -0.262320 0.086189 0.227311 5.313474 7 H -0.092372 0.016144 -0.004903 0.005994 -0.075108 0.466791 8 H 0.016144 -0.092372 0.466791 -0.075108 0.005994 -0.004903 9 H -0.040600 0.402281 -0.028790 0.001798 -0.000524 0.004701 10 H 0.402281 -0.040600 0.004701 -0.000524 0.001798 -0.028790 7 8 9 10 1 C -0.092372 0.016144 -0.040600 0.402281 2 C 0.016144 -0.092372 0.402281 -0.040600 3 C -0.004903 0.466791 -0.028790 0.004701 4 N 0.005994 -0.075108 0.001798 -0.000524 5 N -0.075108 0.005994 -0.000524 0.001798 6 C 0.466791 -0.004903 0.004701 -0.028790 7 H 0.576606 0.000142 -0.000386 -0.002592 8 H 0.000142 0.576606 -0.002592 -0.000386 9 H -0.000386 -0.002592 0.567694 -0.005708 10 H -0.002592 -0.000386 -0.005708 0.567694 Mulliken charges: 1 1 C 0.014014 2 C 0.014014 3 C -0.075042 4 N -0.150780 5 N -0.150780 6 C -0.075042 7 H 0.109683 8 H 0.109683 9 H 0.102125 10 H 0.102125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116139 2 C 0.116139 3 C 0.034641 4 N -0.150780 5 N -0.150780 6 C 0.034641 APT charges: 1 1 C -0.002067 2 C -0.002067 3 C 0.116568 4 N -0.196516 5 N -0.196516 6 C 0.116568 7 H 0.035502 8 H 0.035502 9 H 0.046513 10 H 0.046513 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152069 4 N -0.196516 5 N -0.196516 6 C 0.152069 Electronic spatial extent (au): = 413.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3635 XY= 0.0033 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5597 YY= 5.0405 ZZ= -3.4807 XY= 0.0033 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 19.9209 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3316 XYZ= -0.0315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1324 YYYY= -230.1416 ZZZZ= -272.8825 XXXY= -0.0008 XXXZ= 0.0000 YYYX= 0.0874 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3709 XXZZ= -53.7732 YYZZ= -90.4404 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0682 N-N= 2.083608813246D+02 E-N=-1.031835758461D+03 KE= 2.633274886354D+02 Exact polarizability: 35.793 0.003 69.956 -0.000 -0.000 66.281 Approx polarizability: 54.512 0.008 115.522 -0.000 0.000 113.871 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 0.000800755 -0.000005018 0.000007480 2 6 -0.000800755 0.000005018 0.000007480 3 6 0.000458320 0.000004456 -0.000000393 4 7 0.000141316 -0.000000198 -0.000000298 5 7 -0.000141316 0.000000198 -0.000000298 6 6 -0.000458320 -0.000004456 -0.000000393 7 1 0.000255630 0.000003627 -0.000000063 8 1 -0.000255630 -0.000003627 -0.000000063 9 1 0.000368276 -0.000004377 -0.000006726 10 1 -0.000368276 0.000004377 -0.000006726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800755 RMS 0.000267381 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3608813246 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000021 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365265296 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.86587352D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.53D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22515 -10.22512 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44115 Alpha occ. eigenvalues -- -0.43997 -0.42610 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07555 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09793 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19121 0.19188 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22618 0.25030 0.25549 0.27280 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45266 0.45493 0.45901 0.49990 Alpha virt. eigenvalues -- 0.50593 0.52986 0.54432 0.54679 0.54940 Alpha virt. eigenvalues -- 0.59450 0.59453 0.60122 0.60629 0.65367 Alpha virt. eigenvalues -- 0.67667 0.69165 0.71367 0.75902 0.76775 Alpha virt. eigenvalues -- 0.77846 0.77851 0.79799 0.79814 0.81289 Alpha virt. eigenvalues -- 0.81980 0.83117 0.83430 0.85550 0.89380 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97614 1.00164 1.02175 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21832 1.22810 Alpha virt. eigenvalues -- 1.27145 1.29923 1.31082 1.33669 1.35995 Alpha virt. eigenvalues -- 1.36377 1.40018 1.44072 1.44939 1.46250 Alpha virt. eigenvalues -- 1.51602 1.59213 1.64477 1.65679 1.66772 Alpha virt. eigenvalues -- 1.72615 1.77877 1.82434 1.92798 1.93621 Alpha virt. eigenvalues -- 1.96726 2.05153 2.15201 2.17546 2.22655 Alpha virt. eigenvalues -- 2.23678 2.40512 2.51289 2.61231 2.61236 Alpha virt. eigenvalues -- 2.62091 2.67022 2.70628 2.72201 2.79307 Alpha virt. eigenvalues -- 2.79393 2.80244 2.82964 2.95926 3.03309 Alpha virt. eigenvalues -- 3.08296 3.10098 3.10579 3.20169 3.21993 Alpha virt. eigenvalues -- 3.23243 3.25087 3.31203 3.36915 3.38155 Alpha virt. eigenvalues -- 3.43866 3.44485 3.47835 3.52465 3.55092 Alpha virt. eigenvalues -- 3.56001 3.60927 3.62744 3.62949 3.71673 Alpha virt. eigenvalues -- 3.77390 3.80239 3.83294 3.88080 3.88081 Alpha virt. eigenvalues -- 3.97358 3.99459 4.01070 4.41995 4.49474 Alpha virt. eigenvalues -- 4.55917 4.66311 4.84468 4.94737 4.98480 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11717 5.15936 5.17604 Alpha virt. eigenvalues -- 5.19728 5.39888 5.59676 5.88561 23.73534 Alpha virt. eigenvalues -- 23.96745 24.01379 24.07982 35.59035 35.59109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901755 0.519376 -0.015405 -0.056494 0.063306 0.287994 2 C 0.519376 4.901755 0.287994 0.063306 -0.056494 -0.015405 3 C -0.015405 0.287994 5.313474 0.227311 0.086189 -0.262320 4 N -0.056494 0.063306 0.227311 6.595552 0.302755 0.086189 5 N 0.063306 -0.056494 0.086189 0.302755 6.595552 0.227311 6 C 0.287994 -0.015405 -0.262320 0.086189 0.227311 5.313474 7 H -0.092372 0.016144 -0.004903 0.005994 -0.075108 0.466791 8 H 0.016144 -0.092372 0.466791 -0.075108 0.005994 -0.004903 9 H -0.040600 0.402281 -0.028790 0.001798 -0.000524 0.004701 10 H 0.402281 -0.040600 0.004701 -0.000524 0.001798 -0.028790 7 8 9 10 1 C -0.092372 0.016144 -0.040600 0.402281 2 C 0.016144 -0.092372 0.402281 -0.040600 3 C -0.004903 0.466791 -0.028790 0.004701 4 N 0.005994 -0.075108 0.001798 -0.000524 5 N -0.075108 0.005994 -0.000524 0.001798 6 C 0.466791 -0.004903 0.004701 -0.028790 7 H 0.576606 0.000142 -0.000386 -0.002592 8 H 0.000142 0.576606 -0.002592 -0.000386 9 H -0.000386 -0.002592 0.567694 -0.005708 10 H -0.002592 -0.000386 -0.005708 0.567694 Mulliken charges: 1 1 C 0.014014 2 C 0.014014 3 C -0.075042 4 N -0.150780 5 N -0.150780 6 C -0.075042 7 H 0.109683 8 H 0.109683 9 H 0.102125 10 H 0.102125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116139 2 C 0.116139 3 C 0.034641 4 N -0.150780 5 N -0.150780 6 C 0.034641 APT charges: 1 1 C -0.002067 2 C -0.002067 3 C 0.116568 4 N -0.196516 5 N -0.196516 6 C 0.116568 7 H 0.035502 8 H 0.035502 9 H 0.046513 10 H 0.046513 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044446 2 C 0.044446 3 C 0.152069 4 N -0.196516 5 N -0.196516 6 C 0.152069 Electronic spatial extent (au): = 413.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3635 XY= -0.0033 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5597 YY= 5.0405 ZZ= -3.4807 XY= -0.0033 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9209 XYY= 0.0000 XXY= -0.0000 XXZ= -1.6098 XZZ= -0.0000 YZZ= -0.0000 YYZ= 5.3316 XYZ= 0.0315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1324 YYYY= -230.1416 ZZZZ= -272.8825 XXXY= 0.0008 XXXZ= -0.0000 YYYX= -0.0874 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.3709 XXZZ= -53.7732 YYZZ= -90.4404 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0682 N-N= 2.083608813246D+02 E-N=-1.031835758461D+03 KE= 2.633274886354D+02 Exact polarizability: 35.793 -0.003 69.956 0.000 -0.000 66.281 Approx polarizability: 54.512 -0.008 115.522 0.000 0.000 113.871 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 -0.000800755 -0.000005018 0.000007480 2 6 0.000800755 0.000005018 0.000007480 3 6 -0.000458320 0.000004456 -0.000000393 4 7 -0.000141316 -0.000000198 -0.000000298 5 7 0.000141316 0.000000198 -0.000000298 6 6 0.000458320 -0.000004456 -0.000000393 7 1 -0.000255630 0.000003627 -0.000000063 8 1 0.000255630 -0.000003627 -0.000000063 9 1 -0.000368276 -0.000004377 -0.000006726 10 1 0.000368276 0.000004377 -0.000006726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800755 RMS 0.000267381 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610213004 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000067 0.000000 Rot= 1.000000 0.000022 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365264630 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88917423D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35421 -14.35367 -10.22524 -10.22503 -10.21419 Alpha occ. eigenvalues -- -10.21352 -1.02815 -0.83923 -0.83807 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44115 Alpha occ. eigenvalues -- -0.43998 -0.42609 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29145 0.30361 0.31000 0.32664 0.37687 Alpha virt. eigenvalues -- 0.44182 0.45263 0.45585 0.45820 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54419 0.54692 0.54940 Alpha virt. eigenvalues -- 0.59428 0.59477 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67668 0.69166 0.71366 0.75907 0.76778 Alpha virt. eigenvalues -- 0.77815 0.77884 0.79797 0.79827 0.81306 Alpha virt. eigenvalues -- 0.81958 0.83114 0.83429 0.85550 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95531 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33675 1.35991 Alpha virt. eigenvalues -- 1.36384 1.40023 1.44081 1.44948 1.46251 Alpha virt. eigenvalues -- 1.51603 1.59212 1.64562 1.65571 1.66777 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92795 1.93626 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15227 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23674 2.40515 2.51292 2.61215 2.61253 Alpha virt. eigenvalues -- 2.62112 2.67021 2.70635 2.72211 2.79288 Alpha virt. eigenvalues -- 2.79414 2.80242 2.82952 2.95925 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10647 3.20111 3.21995 Alpha virt. eigenvalues -- 3.23250 3.25082 3.31201 3.36918 3.38154 Alpha virt. eigenvalues -- 3.43858 3.44489 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62741 3.62950 3.71676 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83292 3.88039 3.88131 Alpha virt. eigenvalues -- 3.97362 3.99459 4.01072 4.41994 4.49480 Alpha virt. eigenvalues -- 4.55919 4.66315 4.84469 4.94737 4.98480 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11717 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88561 23.73534 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07985 35.59021 35.59129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902232 0.520454 -0.015769 -0.056442 0.063309 0.289195 2 C 0.520454 4.898974 0.288348 0.062702 -0.055975 -0.016411 3 C -0.015769 0.288348 5.314970 0.227495 0.086286 -0.261877 4 N -0.056442 0.062702 0.227495 6.594428 0.302904 0.085644 5 N 0.063309 -0.055975 0.086286 0.302904 6.596399 0.227602 6 C 0.289195 -0.016411 -0.261877 0.085644 0.227602 5.310823 7 H -0.092250 0.016253 -0.004914 0.006131 -0.075087 0.466458 8 H 0.016016 -0.092468 0.467108 -0.075122 0.005851 -0.004884 9 H -0.040577 0.402071 -0.029065 0.001840 -0.000540 0.004870 10 H 0.402443 -0.040576 0.004515 -0.000503 0.001751 -0.028486 7 8 9 10 1 C -0.092250 0.016016 -0.040577 0.402443 2 C 0.016253 -0.092468 0.402071 -0.040576 3 C -0.004914 0.467108 -0.029065 0.004515 4 N 0.006131 -0.075122 0.001840 -0.000503 5 N -0.075087 0.005851 -0.000540 0.001751 6 C 0.466458 -0.004884 0.004870 -0.028486 7 H 0.576744 0.000142 -0.000386 -0.002606 8 H 0.000142 0.576473 -0.002576 -0.000385 9 H -0.000386 -0.002576 0.568281 -0.005707 10 H -0.002606 -0.000385 -0.005707 0.567107 Mulliken charges: 1 1 C 0.011388 2 C 0.016627 3 C -0.077098 4 N -0.149077 5 N -0.152500 6 C -0.072934 7 H 0.109514 8 H 0.109846 9 H 0.101789 10 H 0.102447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113835 2 C 0.118416 3 C 0.032748 4 N -0.149077 5 N -0.152500 6 C 0.036580 APT charges: 1 1 C -0.003227 2 C -0.000903 3 C 0.116423 4 N -0.197827 5 N -0.195206 6 C 0.116722 7 H 0.035197 8 H 0.035800 9 H 0.045861 10 H 0.047159 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043932 2 C 0.044958 3 C 0.152223 4 N -0.197827 5 N -0.195206 6 C 0.151919 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0012 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0499 ZZZ= 19.9217 XYY= -0.0000 XXY= 0.0038 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0339 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1401 ZZZZ= -272.8801 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0106 ZZZX= 0.0000 ZZZY= -0.0884 XXYY= -54.3710 XXZZ= -53.7734 YYZZ= -90.4397 XXYZ= 0.0014 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610213004D+02 E-N=-1.031836073532D+03 KE= 2.633275346393D+02 Exact polarizability: 35.793 -0.000 69.955 0.000 0.010 66.281 Approx polarizability: 54.511 -0.000 115.520 -0.000 0.034 113.870 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 0.000354079 -0.001056867 2 6 0.000000000 0.000352105 0.001059720 3 6 -0.000000000 -0.000572034 -0.000039053 4 7 -0.000000000 0.000341056 -0.001474720 5 7 0.000000000 0.000343756 0.001471869 6 6 0.000000000 -0.000575191 0.000039325 7 1 -0.000000000 -0.000049921 0.000001153 8 1 -0.000000000 -0.000049432 -0.000001469 9 1 0.000000000 -0.000072710 0.000155274 10 1 -0.000000000 -0.000071710 -0.000155231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474720 RMS 0.000509566 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610213004 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000067 -0.000000 Rot= 1.000000 -0.000022 0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365264630 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88917420D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35421 -14.35367 -10.22524 -10.22503 -10.21419 Alpha occ. eigenvalues -- -10.21352 -1.02815 -0.83923 -0.83807 -0.67465 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44115 Alpha occ. eigenvalues -- -0.43998 -0.42609 -0.32345 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29145 0.30361 0.31000 0.32664 0.37687 Alpha virt. eigenvalues -- 0.44182 0.45263 0.45585 0.45820 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54419 0.54692 0.54940 Alpha virt. eigenvalues -- 0.59428 0.59477 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67668 0.69166 0.71366 0.75907 0.76778 Alpha virt. eigenvalues -- 0.77815 0.77884 0.79797 0.79827 0.81306 Alpha virt. eigenvalues -- 0.81958 0.83114 0.83429 0.85550 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95531 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33675 1.35991 Alpha virt. eigenvalues -- 1.36384 1.40023 1.44081 1.44948 1.46251 Alpha virt. eigenvalues -- 1.51603 1.59212 1.64562 1.65571 1.66777 Alpha virt. eigenvalues -- 1.72615 1.77874 1.82434 1.92795 1.93626 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15227 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23674 2.40515 2.51292 2.61215 2.61253 Alpha virt. eigenvalues -- 2.62112 2.67021 2.70635 2.72211 2.79288 Alpha virt. eigenvalues -- 2.79414 2.80242 2.82952 2.95925 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10099 3.10647 3.20111 3.21995 Alpha virt. eigenvalues -- 3.23250 3.25082 3.31201 3.36918 3.38154 Alpha virt. eigenvalues -- 3.43858 3.44489 3.47837 3.52466 3.55097 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62741 3.62950 3.71676 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83292 3.88039 3.88131 Alpha virt. eigenvalues -- 3.97362 3.99459 4.01072 4.41994 4.49480 Alpha virt. eigenvalues -- 4.55919 4.66315 4.84469 4.94737 4.98480 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11717 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88561 23.73534 Alpha virt. eigenvalues -- 23.96745 24.01380 24.07985 35.59021 35.59129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898974 0.520454 -0.016411 -0.055975 0.062702 0.288348 2 C 0.520454 4.902232 0.289195 0.063309 -0.056442 -0.015769 3 C -0.016411 0.289195 5.310823 0.227602 0.085644 -0.261877 4 N -0.055975 0.063309 0.227602 6.596399 0.302904 0.086286 5 N 0.062702 -0.056442 0.085644 0.302904 6.594428 0.227495 6 C 0.288348 -0.015769 -0.261877 0.086286 0.227495 5.314970 7 H -0.092468 0.016016 -0.004884 0.005851 -0.075122 0.467108 8 H 0.016253 -0.092250 0.466458 -0.075087 0.006131 -0.004914 9 H -0.040576 0.402443 -0.028486 0.001751 -0.000503 0.004515 10 H 0.402071 -0.040577 0.004870 -0.000540 0.001840 -0.029065 7 8 9 10 1 C -0.092468 0.016253 -0.040576 0.402071 2 C 0.016016 -0.092250 0.402443 -0.040577 3 C -0.004884 0.466458 -0.028486 0.004870 4 N 0.005851 -0.075087 0.001751 -0.000540 5 N -0.075122 0.006131 -0.000503 0.001840 6 C 0.467108 -0.004914 0.004515 -0.029065 7 H 0.576473 0.000142 -0.000385 -0.002576 8 H 0.000142 0.576744 -0.002606 -0.000386 9 H -0.000385 -0.002606 0.567107 -0.005707 10 H -0.002576 -0.000386 -0.005707 0.568281 Mulliken charges: 1 1 C 0.016627 2 C 0.011388 3 C -0.072934 4 N -0.152500 5 N -0.149077 6 C -0.077098 7 H 0.109846 8 H 0.109514 9 H 0.102447 10 H 0.101789 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118416 2 C 0.113835 3 C 0.036580 4 N -0.152500 5 N -0.149077 6 C 0.032748 APT charges: 1 1 C -0.000903 2 C -0.003227 3 C 0.116722 4 N -0.195206 5 N -0.197827 6 C 0.116423 7 H 0.035800 8 H 0.035197 9 H 0.047159 10 H 0.045861 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044958 2 C 0.043932 3 C 0.151919 4 N -0.195206 5 N -0.197827 6 C 0.152223 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0012 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= 0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= 0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0499 ZZZ= 19.9217 XYY= -0.0000 XXY= -0.0038 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0339 YYZ= 5.3318 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1401 ZZZZ= -272.8801 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0106 ZZZX= 0.0000 ZZZY= 0.0884 XXYY= -54.3710 XXZZ= -53.7734 YYZZ= -90.4397 XXYZ= -0.0014 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083610213004D+02 E-N=-1.031836073532D+03 KE= 2.633275346393D+02 Exact polarizability: 35.793 0.000 69.955 -0.000 -0.010 66.281 Approx polarizability: 54.511 -0.000 115.520 -0.000 -0.034 113.870 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 -0.000352105 0.001059720 2 6 -0.000000000 -0.000354079 -0.001056867 3 6 0.000000000 0.000575191 0.000039325 4 7 -0.000000000 -0.000343756 0.001471869 5 7 0.000000000 -0.000341056 -0.001474720 6 6 -0.000000000 0.000572034 -0.000039053 7 1 -0.000000000 0.000049432 -0.000001469 8 1 -0.000000000 0.000049921 0.000001153 9 1 -0.000000000 0.000071710 -0.000155231 10 1 0.000000000 0.000072710 0.000155274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474720 RMS 0.000509566 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610301320 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000112 -0.000000 Rot= 1.000000 0.000032 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365264289 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88996916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 9 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.56D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 190 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35408 -14.35380 -10.22544 -10.22483 -10.21423 Alpha occ. eigenvalues -- -10.21348 -1.02815 -0.83922 -0.83808 -0.67466 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20435 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29146 0.30361 0.30999 0.32664 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45260 0.45585 0.45820 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59439 0.59466 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71367 0.75907 0.76779 Alpha virt. eigenvalues -- 0.77828 0.77869 0.79798 0.79826 0.81305 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95531 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15762 1.21829 1.22812 Alpha virt. eigenvalues -- 1.27146 1.29923 1.31082 1.33676 1.35991 Alpha virt. eigenvalues -- 1.36384 1.40023 1.44078 1.44946 1.46256 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65569 1.66775 Alpha virt. eigenvalues -- 1.72615 1.77873 1.82435 1.92797 1.93626 Alpha virt. eigenvalues -- 1.96728 2.05157 2.15227 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40514 2.51288 2.61157 2.61300 Alpha virt. eigenvalues -- 2.62122 2.67021 2.70635 2.72212 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80242 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08298 3.10100 3.10647 3.20111 3.21967 Alpha virt. eigenvalues -- 3.23278 3.25083 3.31201 3.36918 3.38153 Alpha virt. eigenvalues -- 3.43863 3.44486 3.47839 3.52464 3.55097 Alpha virt. eigenvalues -- 3.56002 3.60931 3.62742 3.62951 3.71676 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83294 3.88031 3.88139 Alpha virt. eigenvalues -- 3.97360 3.99459 4.01071 4.41994 4.49476 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84468 4.94737 4.98483 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88562 23.73532 Alpha virt. eigenvalues -- 23.96740 24.01381 24.07991 35.58996 35.59154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898686 0.520442 -0.016146 -0.056095 0.062504 0.290358 2 C 0.520442 4.902540 0.287161 0.063520 -0.056326 -0.016010 3 C -0.016146 0.287161 5.313258 0.227392 0.086016 -0.261896 4 N -0.056095 0.063520 0.227392 6.595808 0.302897 0.085932 5 N 0.062504 -0.056326 0.086016 0.302897 6.595035 0.227678 6 C 0.290358 -0.016010 -0.261896 0.085932 0.227678 5.312581 7 H -0.091648 0.015750 -0.004786 0.005892 -0.074807 0.466346 8 H 0.016523 -0.093070 0.467221 -0.075402 0.006090 -0.005012 9 H -0.040380 0.402706 -0.029253 0.001814 -0.000537 0.004683 10 H 0.401803 -0.040769 0.004698 -0.000505 0.001777 -0.028294 7 8 9 10 1 C -0.091648 0.016523 -0.040380 0.401803 2 C 0.015750 -0.093070 0.402706 -0.040769 3 C -0.004786 0.467221 -0.029253 0.004698 4 N 0.005892 -0.075402 0.001814 -0.000505 5 N -0.074807 0.006090 -0.000537 0.001777 6 C 0.466346 -0.005012 0.004683 -0.028294 7 H 0.575909 0.000142 -0.000382 -0.002535 8 H 0.000142 0.577305 -0.002648 -0.000390 9 H -0.000382 -0.002648 0.567580 -0.005707 10 H -0.002535 -0.000390 -0.005707 0.567806 Mulliken charges: 1 1 C 0.013953 2 C 0.014056 3 C -0.073665 4 N -0.151255 5 N -0.150326 6 C -0.076364 7 H 0.110120 8 H 0.109241 9 H 0.102125 10 H 0.102116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116069 2 C 0.116181 3 C 0.035576 4 N -0.151255 5 N -0.150326 6 C 0.033755 APT charges: 1 1 C -0.001494 2 C -0.002635 3 C 0.117259 4 N -0.196817 5 N -0.196211 6 C 0.115879 7 H 0.036137 8 H 0.034863 9 H 0.046749 10 H 0.046272 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044778 2 C 0.044113 3 C 0.152121 4 N -0.196817 5 N -0.196211 6 C 0.152015 Electronic spatial extent (au): = 413.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0019 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= 0.0000 YZ= 0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4807 XY= 0.0000 XZ= 0.0000 YZ= 0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0414 ZZZ= 19.9216 XYY= -0.0000 XXY= 0.0088 XXZ= -1.6099 XZZ= 0.0000 YZZ= 0.0172 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1397 ZZZZ= -272.8807 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0949 ZZZX= 0.0000 ZZZY= -0.0562 XXYY= -54.3711 XXZZ= -53.7734 YYZZ= -90.4398 XXYZ= -0.0181 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610301320D+02 E-N=-1.031836086621D+03 KE= 2.633275342363D+02 Exact polarizability: 35.793 -0.000 69.955 -0.000 0.016 66.281 Approx polarizability: 54.511 -0.000 115.521 -0.000 0.001 113.870 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 -0.000487094 -0.000195274 2 6 0.000000000 -0.000486115 0.000207893 3 6 -0.000000000 0.001243766 -0.000391571 4 7 0.000000000 -0.000542457 -0.000199613 5 7 0.000000000 -0.000542190 0.000197610 6 6 -0.000000000 0.001239362 0.000386933 7 1 -0.000000000 0.000098904 0.000161909 8 1 -0.000000000 0.000098343 -0.000163095 9 1 0.000000000 -0.000312969 0.000187985 10 1 0.000000000 -0.000309550 -0.000192777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243766 RMS 0.000406062 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610301320 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000112 0.000000 Rot= 1.000000 -0.000032 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365264289 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88996919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.56D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35408 -14.35380 -10.22544 -10.22483 -10.21423 Alpha occ. eigenvalues -- -10.21348 -1.02815 -0.83922 -0.83808 -0.67466 Alpha occ. eigenvalues -- -0.66937 -0.54783 -0.52774 -0.49044 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18220 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20435 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29146 0.30361 0.30999 0.32664 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45260 0.45585 0.45820 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54432 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59439 0.59466 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71367 0.75907 0.76779 Alpha virt. eigenvalues -- 0.77828 0.77869 0.79798 0.79826 0.81305 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95531 0.97613 1.00173 1.02180 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15762 1.21829 1.22812 Alpha virt. eigenvalues -- 1.27146 1.29923 1.31082 1.33676 1.35991 Alpha virt. eigenvalues -- 1.36384 1.40023 1.44078 1.44946 1.46256 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65569 1.66775 Alpha virt. eigenvalues -- 1.72615 1.77873 1.82435 1.92797 1.93626 Alpha virt. eigenvalues -- 1.96728 2.05157 2.15227 2.17528 2.22657 Alpha virt. eigenvalues -- 2.23673 2.40514 2.51288 2.61157 2.61300 Alpha virt. eigenvalues -- 2.62122 2.67021 2.70635 2.72212 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80242 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08298 3.10100 3.10647 3.20111 3.21967 Alpha virt. eigenvalues -- 3.23278 3.25083 3.31201 3.36918 3.38153 Alpha virt. eigenvalues -- 3.43863 3.44486 3.47839 3.52464 3.55097 Alpha virt. eigenvalues -- 3.56002 3.60931 3.62742 3.62951 3.71676 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83294 3.88031 3.88139 Alpha virt. eigenvalues -- 3.97360 3.99459 4.01071 4.41994 4.49476 Alpha virt. eigenvalues -- 4.55920 4.66313 4.84468 4.94737 4.98483 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39888 5.59678 5.88562 23.73532 Alpha virt. eigenvalues -- 23.96740 24.01381 24.07991 35.58996 35.59154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902540 0.520442 -0.016010 -0.056326 0.063520 0.287161 2 C 0.520442 4.898686 0.290358 0.062504 -0.056095 -0.016146 3 C -0.016010 0.290358 5.312581 0.227678 0.085932 -0.261896 4 N -0.056326 0.062504 0.227678 6.595035 0.302897 0.086016 5 N 0.063520 -0.056095 0.085932 0.302897 6.595808 0.227392 6 C 0.287161 -0.016146 -0.261896 0.086016 0.227392 5.313258 7 H -0.093070 0.016523 -0.005012 0.006090 -0.075402 0.467221 8 H 0.015750 -0.091648 0.466346 -0.074807 0.005892 -0.004786 9 H -0.040769 0.401803 -0.028294 0.001777 -0.000505 0.004698 10 H 0.402706 -0.040380 0.004683 -0.000537 0.001814 -0.029253 7 8 9 10 1 C -0.093070 0.015750 -0.040769 0.402706 2 C 0.016523 -0.091648 0.401803 -0.040380 3 C -0.005012 0.466346 -0.028294 0.004683 4 N 0.006090 -0.074807 0.001777 -0.000537 5 N -0.075402 0.005892 -0.000505 0.001814 6 C 0.467221 -0.004786 0.004698 -0.029253 7 H 0.577305 0.000142 -0.000390 -0.002648 8 H 0.000142 0.575909 -0.002535 -0.000382 9 H -0.000390 -0.002535 0.567806 -0.005707 10 H -0.002648 -0.000382 -0.005707 0.567580 Mulliken charges: 1 1 C 0.014056 2 C 0.013953 3 C -0.076364 4 N -0.150326 5 N -0.151255 6 C -0.073665 7 H 0.109241 8 H 0.110120 9 H 0.102116 10 H 0.102125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116181 2 C 0.116069 3 C 0.033755 4 N -0.150326 5 N -0.151255 6 C 0.035576 APT charges: 1 1 C -0.002635 2 C -0.001494 3 C 0.115879 4 N -0.196211 5 N -0.196817 6 C 0.117259 7 H 0.034863 8 H 0.036137 9 H 0.046272 10 H 0.046749 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044113 2 C 0.044778 3 C 0.152015 4 N -0.196211 5 N -0.196817 6 C 0.152121 Electronic spatial extent (au): = 413.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0019 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= 0.0000 YZ= -0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0406 ZZ= -3.4807 XY= 0.0000 XZ= 0.0000 YZ= -0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0414 ZZZ= 19.9216 XYY= -0.0000 XXY= -0.0088 XXZ= -1.6099 XZZ= 0.0000 YZZ= -0.0172 YYZ= 5.3318 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1397 ZZZZ= -272.8807 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0949 ZZZX= 0.0000 ZZZY= 0.0562 XXYY= -54.3711 XXZZ= -53.7734 YYZZ= -90.4398 XXYZ= 0.0181 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610301320D+02 E-N=-1.031836086621D+03 KE= 2.633275342363D+02 Exact polarizability: 35.793 0.000 69.955 -0.000 -0.016 66.281 Approx polarizability: 54.511 -0.000 115.521 -0.000 -0.001 113.870 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 0.000486115 0.000207893 2 6 0.000000000 0.000487094 -0.000195274 3 6 0.000000000 -0.001239362 0.000386933 4 7 -0.000000000 0.000542190 0.000197610 5 7 0.000000000 0.000542457 -0.000199613 6 6 -0.000000000 -0.001243766 -0.000391571 7 1 -0.000000000 -0.000098343 -0.000163095 8 1 -0.000000000 -0.000098904 0.000161909 9 1 -0.000000000 0.000309550 -0.000192777 10 1 0.000000000 0.000312969 0.000187985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243766 RMS 0.000406062 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3109243011 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000000 -0.000164 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365264259 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88312094D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.25D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.09D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.78D-04 6.60D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.98D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.60D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.08D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.38 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 -- -14.35398 -14.35372 -10.22523 -10.22519 -10.21455 Alpha occ. eigenvalues -- -10.21393 -1.02851 -0.83897 -0.83778 -0.67448 Alpha occ. eigenvalues -- -0.66948 -0.54765 -0.52750 -0.49049 -0.44123 Alpha occ. eigenvalues -- -0.43998 -0.42618 -0.32364 -0.32075 -0.30596 Alpha occ. eigenvalues -- -0.24653 Alpha virt. eigenvalues -- -0.06688 -0.04582 -0.00638 0.01446 0.02931 Alpha virt. eigenvalues -- 0.04686 0.04986 0.05197 0.07556 0.07827 Alpha virt. eigenvalues -- 0.09316 0.09450 0.09785 0.10966 0.12887 Alpha virt. eigenvalues -- 0.14576 0.14777 0.15703 0.15996 0.18247 Alpha virt. eigenvalues -- 0.18910 0.19120 0.19174 0.20421 0.21664 Alpha virt. eigenvalues -- 0.22645 0.25029 0.25549 0.27284 0.28158 Alpha virt. eigenvalues -- 0.29110 0.30316 0.30973 0.32679 0.37716 Alpha virt. eigenvalues -- 0.44197 0.45251 0.45598 0.45785 0.49890 Alpha virt. eigenvalues -- 0.50600 0.52995 0.54438 0.54711 0.54949 Alpha virt. eigenvalues -- 0.59444 0.59455 0.60115 0.60629 0.65334 Alpha virt. eigenvalues -- 0.67616 0.69178 0.71292 0.75922 0.76748 Alpha virt. eigenvalues -- 0.77830 0.77847 0.79763 0.79813 0.81295 Alpha virt. eigenvalues -- 0.81920 0.83101 0.83425 0.85530 0.89373 Alpha virt. eigenvalues -- 0.92984 0.95526 0.97592 1.00205 1.02231 Alpha virt. eigenvalues -- 1.09646 1.13290 1.15710 1.21769 1.22780 Alpha virt. eigenvalues -- 1.27083 1.29924 1.31045 1.33599 1.35945 Alpha virt. eigenvalues -- 1.36343 1.39989 1.44016 1.44934 1.46150 Alpha virt. eigenvalues -- 1.51551 1.59261 1.64577 1.65595 1.66741 Alpha virt. eigenvalues -- 1.72598 1.77745 1.82461 1.92870 1.93550 Alpha virt. eigenvalues -- 1.96719 2.05134 2.15210 2.17560 2.22753 Alpha virt. eigenvalues -- 2.23727 2.40444 2.51225 2.61212 2.61254 Alpha virt. eigenvalues -- 2.61872 2.66989 2.70635 2.72120 2.79270 Alpha virt. eigenvalues -- 2.79361 2.80232 2.82904 2.95870 3.03246 Alpha virt. eigenvalues -- 3.08429 3.10086 3.10741 3.20281 3.22012 Alpha virt. eigenvalues -- 3.23209 3.25099 3.31260 3.36920 3.38195 Alpha virt. eigenvalues -- 3.43695 3.44378 3.47766 3.52411 3.55048 Alpha virt. eigenvalues -- 3.55919 3.60973 3.62529 3.62907 3.71616 Alpha virt. eigenvalues -- 3.77303 3.80223 3.83278 3.88043 3.88066 Alpha virt. eigenvalues -- 3.97361 3.99499 4.01182 4.41993 4.49207 Alpha virt. eigenvalues -- 4.55916 4.66154 4.84421 4.94665 4.98158 Alpha virt. eigenvalues -- 5.00861 5.05650 5.11463 5.15930 5.17488 Alpha virt. eigenvalues -- 5.19804 5.39807 5.59758 5.88926 23.73541 Alpha virt. eigenvalues -- 23.96629 24.00952 24.07815 35.58959 35.59236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899885 0.520263 -0.014401 -0.056281 0.063135 0.288323 2 C 0.520263 4.899885 0.288323 0.063135 -0.056281 -0.014401 3 C -0.014401 0.288323 5.313178 0.227468 0.085622 -0.262811 4 N -0.056281 0.063135 0.227468 6.593515 0.305118 0.085622 5 N 0.063135 -0.056281 0.085622 0.305118 6.593515 0.227468 6 C 0.288323 -0.014401 -0.262811 0.085622 0.227468 5.313178 7 H -0.091973 0.016044 -0.004908 0.005931 -0.075169 0.466660 8 H 0.016044 -0.091973 0.466660 -0.075169 0.005931 -0.004908 9 H -0.040230 0.401869 -0.028587 0.001806 -0.000528 0.004508 10 H 0.401869 -0.040230 0.004508 -0.000528 0.001806 -0.028587 7 8 9 10 1 C -0.091973 0.016044 -0.040230 0.401869 2 C 0.016044 -0.091973 0.401869 -0.040230 3 C -0.004908 0.466660 -0.028587 0.004508 4 N 0.005931 -0.075169 0.001806 -0.000528 5 N -0.075169 0.005931 -0.000528 0.001806 6 C 0.466660 -0.004908 0.004508 -0.028587 7 H 0.576308 0.000141 -0.000382 -0.002561 8 H 0.000141 0.576308 -0.002561 -0.000382 9 H -0.000382 -0.002561 0.567350 -0.005636 10 H -0.002561 -0.000382 -0.005636 0.567350 Mulliken charges: 1 1 C 0.013368 2 C 0.013368 3 C -0.075051 4 N -0.150617 5 N -0.150617 6 C -0.075051 7 H 0.109909 8 H 0.109909 9 H 0.102392 10 H 0.102392 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115760 2 C 0.115760 3 C 0.034858 4 N -0.150617 5 N -0.150617 6 C 0.034858 APT charges: 1 1 C -0.001991 2 C -0.001991 3 C 0.115873 4 N -0.196404 5 N -0.196404 6 C 0.115873 7 H 0.035822 8 H 0.035822 9 H 0.046699 10 H 0.046699 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044709 2 C 0.044709 3 C 0.151695 4 N -0.196404 5 N -0.196404 6 C 0.151695 Electronic spatial extent (au): = 413.8270 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3076 Tot= 4.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4514 YY= -29.8317 ZZ= -38.3631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5693 YY= 5.0504 ZZ= -3.4810 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9196 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6212 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3079 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1586 YYYY= -230.2388 ZZZZ= -273.0393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4152 XXZZ= -53.8030 YYZZ= -90.4202 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083109243011D+02 E-N=-1.031729858506D+03 KE= 2.633203485625D+02 Exact polarizability: 35.818 -0.000 70.005 -0.000 -0.000 66.329 Approx polarizability: 54.546 -0.000 115.637 -0.000 -0.000 113.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000990178 -0.000684772 2 6 0.000000000 -0.000990178 -0.000684772 3 6 0.000000000 -0.000520871 0.000323111 4 7 -0.000000000 0.000991376 0.000047344 5 7 0.000000000 -0.000991376 0.000047344 6 6 0.000000000 0.000520871 0.000323111 7 1 -0.000000000 0.000025750 0.000309389 8 1 -0.000000000 -0.000025750 0.000309389 9 1 0.000000000 -0.000201710 0.000004929 10 1 -0.000000000 0.000201710 0.000004929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991376 RMS 0.000443263 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.4112515244 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000000 0.000164 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365264245 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89463146D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.23D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.07D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.75D-04 6.58D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.96D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.63D-09 1.48D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.03D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.29D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.30 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 -- -14.35416 -14.35390 -10.22507 -10.22504 -10.21379 Alpha occ. eigenvalues -- -10.21315 -1.02780 -0.83944 -0.83840 -0.67482 Alpha occ. eigenvalues -- -0.66926 -0.54802 -0.52798 -0.49038 -0.44105 Alpha occ. eigenvalues -- -0.43997 -0.42602 -0.32325 -0.32091 -0.30631 Alpha occ. eigenvalues -- -0.24729 Alpha virt. eigenvalues -- -0.06690 -0.04551 -0.00650 0.01443 0.02936 Alpha virt. eigenvalues -- 0.04702 0.04977 0.05193 0.07556 0.07834 Alpha virt. eigenvalues -- 0.09308 0.09447 0.09803 0.10974 0.12897 Alpha virt. eigenvalues -- 0.14573 0.14808 0.15722 0.15999 0.18192 Alpha virt. eigenvalues -- 0.18907 0.19129 0.19196 0.20450 0.21671 Alpha virt. eigenvalues -- 0.22596 0.25032 0.25548 0.27277 0.28162 Alpha virt. eigenvalues -- 0.29183 0.30405 0.31025 0.32649 0.37659 Alpha virt. eigenvalues -- 0.44171 0.45281 0.45573 0.45846 0.50092 Alpha virt. eigenvalues -- 0.50584 0.52977 0.54426 0.54648 0.54931 Alpha virt. eigenvalues -- 0.59445 0.59467 0.60129 0.60626 0.65400 Alpha virt. eigenvalues -- 0.67724 0.69151 0.71442 0.75893 0.76808 Alpha virt. eigenvalues -- 0.77858 0.77860 0.79833 0.79839 0.81316 Alpha virt. eigenvalues -- 0.81997 0.83126 0.83434 0.85569 0.89386 Alpha virt. eigenvalues -- 0.92973 0.95535 0.97634 1.00142 1.02128 Alpha virt. eigenvalues -- 1.09726 1.13295 1.15816 1.21891 1.22842 Alpha virt. eigenvalues -- 1.27208 1.29924 1.31118 1.33751 1.36046 Alpha virt. eigenvalues -- 1.36417 1.40056 1.44146 1.44962 1.46350 Alpha virt. eigenvalues -- 1.51658 1.59167 1.64554 1.65543 1.66806 Alpha virt. eigenvalues -- 1.72632 1.78004 1.82409 1.92726 1.93697 Alpha virt. eigenvalues -- 1.96735 2.05178 2.15246 2.17497 2.22562 Alpha virt. eigenvalues -- 2.23620 2.40585 2.51356 2.61220 2.61259 Alpha virt. eigenvalues -- 2.62346 2.67053 2.70635 2.72301 2.79324 Alpha virt. eigenvalues -- 2.79451 2.80256 2.82992 2.95982 3.03373 Alpha virt. eigenvalues -- 3.08167 3.10110 3.10555 3.19933 3.21988 Alpha virt. eigenvalues -- 3.23291 3.25065 3.31143 3.36916 3.38111 Alpha virt. eigenvalues -- 3.44037 3.44586 3.47910 3.52522 3.55147 Alpha virt. eigenvalues -- 3.56081 3.60889 3.62954 3.62995 3.71735 Alpha virt. eigenvalues -- 3.77485 3.80252 3.83308 3.88097 3.88134 Alpha virt. eigenvalues -- 3.97360 3.99420 4.00962 4.41997 4.49747 Alpha virt. eigenvalues -- 4.55928 4.66471 4.84515 4.94808 4.98805 Alpha virt. eigenvalues -- 5.00691 5.05615 5.11968 5.15948 5.17726 Alpha virt. eigenvalues -- 5.19656 5.39967 5.59594 5.88206 23.73523 Alpha virt. eigenvalues -- 23.96863 24.01811 24.08156 35.58995 35.59112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901357 0.520601 -0.017764 -0.056127 0.062877 0.289208 2 C 0.520601 4.901357 0.289208 0.062877 -0.056127 -0.017764 3 C -0.017764 0.289208 5.312659 0.227610 0.086317 -0.260981 4 N -0.056127 0.062877 0.227610 6.597315 0.300692 0.086317 5 N 0.062877 -0.056127 0.086317 0.300692 6.597315 0.227610 6 C 0.289208 -0.017764 -0.260981 0.086317 0.227610 5.312659 7 H -0.092747 0.016229 -0.004892 0.006051 -0.075041 0.466909 8 H 0.016229 -0.092747 0.466909 -0.075041 0.006051 -0.004892 9 H -0.040921 0.402642 -0.028959 0.001785 -0.000515 0.004875 10 H 0.402642 -0.040921 0.004875 -0.000515 0.001785 -0.028959 7 8 9 10 1 C -0.092747 0.016229 -0.040921 0.402642 2 C 0.016229 -0.092747 0.402642 -0.040921 3 C -0.004892 0.466909 -0.028959 0.004875 4 N 0.006051 -0.075041 0.001785 -0.000515 5 N -0.075041 0.006051 -0.000515 0.001785 6 C 0.466909 -0.004892 0.004875 -0.028959 7 H 0.576906 0.000143 -0.000389 -0.002622 8 H 0.000143 0.576906 -0.002622 -0.000389 9 H -0.000389 -0.002622 0.568036 -0.005778 10 H -0.002622 -0.000389 -0.005778 0.568036 Mulliken charges: 1 1 C 0.014646 2 C 0.014646 3 C -0.074981 4 N -0.150964 5 N -0.150964 6 C -0.074981 7 H 0.109454 8 H 0.109454 9 H 0.101845 10 H 0.101845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116491 2 C 0.116491 3 C 0.034473 4 N -0.150964 5 N -0.150964 6 C 0.034473 APT charges: 1 1 C -0.002138 2 C -0.002138 3 C 0.117262 4 N -0.196624 5 N -0.196624 6 C 0.117262 7 H 0.035179 8 H 0.035179 9 H 0.046321 10 H 0.046321 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044182 2 C 0.044182 3 C 0.152442 4 N -0.196624 5 N -0.196624 6 C 0.152442 Electronic spatial extent (au): = 413.4418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3179 Tot= 4.3179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4337 YY= -29.8525 ZZ= -38.3634 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5505 YY= 5.0307 ZZ= -3.4802 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9237 XYY= -0.0000 XXY= -0.0000 XXZ= -1.5984 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3558 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1058 YYYY= -230.0423 ZZZZ= -272.7216 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3270 XXZZ= -53.7436 YYZZ= -90.4588 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.084112515244D+02 E-N=-1.031942589790D+03 KE= 2.633347674404D+02 Exact polarizability: 35.768 0.000 69.905 -0.000 -0.000 66.232 Approx polarizability: 54.476 -0.000 115.404 -0.000 0.000 113.767 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 -0.001007561 0.000686160 2 6 0.000000000 0.001007561 0.000686160 3 6 0.000000000 0.000528870 -0.000322685 4 7 0.000000000 -0.000978693 -0.000048225 5 7 0.000000000 0.000978693 -0.000048225 6 6 0.000000000 -0.000528870 -0.000322685 7 1 -0.000000000 -0.000021255 -0.000309629 8 1 -0.000000000 0.000021255 -0.000309629 9 1 0.000000000 0.000201381 -0.000005620 10 1 0.000000000 -0.000201381 -0.000005620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007561 RMS 0.000444739 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3834086416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365262923 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88730866D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.22D+01 6.03D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.70D-01 1.07D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.69D-04 6.48D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.54D-09 1.47D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.59D-12 6.03D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.55D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.32 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 -- -14.35384 -14.35358 -10.22509 -10.22506 -10.21428 Alpha occ. eigenvalues -- -10.21364 -1.02796 -0.83997 -0.83781 -0.67484 Alpha occ. eigenvalues -- -0.66919 -0.54781 -0.52768 -0.49048 -0.44097 Alpha occ. eigenvalues -- -0.44000 -0.42644 -0.32297 -0.32061 -0.30649 Alpha occ. eigenvalues -- -0.24711 Alpha virt. eigenvalues -- -0.06701 -0.04538 -0.00641 0.01436 0.02939 Alpha virt. eigenvalues -- 0.04693 0.04980 0.05188 0.07565 0.07830 Alpha virt. eigenvalues -- 0.09314 0.09445 0.09803 0.10962 0.12893 Alpha virt. eigenvalues -- 0.14581 0.14792 0.15712 0.15999 0.18184 Alpha virt. eigenvalues -- 0.18910 0.19138 0.19184 0.20456 0.21653 Alpha virt. eigenvalues -- 0.22611 0.25010 0.25550 0.27291 0.28169 Alpha virt. eigenvalues -- 0.29154 0.30440 0.30980 0.32619 0.37668 Alpha virt. eigenvalues -- 0.44258 0.45260 0.45584 0.45821 0.49944 Alpha virt. eigenvalues -- 0.50589 0.52994 0.54447 0.54760 0.54929 Alpha virt. eigenvalues -- 0.59438 0.59464 0.60115 0.60649 0.65366 Alpha virt. eigenvalues -- 0.67658 0.69149 0.71364 0.75911 0.76768 Alpha virt. eigenvalues -- 0.77847 0.77869 0.79794 0.79851 0.81325 Alpha virt. eigenvalues -- 0.81973 0.83126 0.83435 0.85599 0.89390 Alpha virt. eigenvalues -- 0.92969 0.95517 0.97632 1.00155 1.02175 Alpha virt. eigenvalues -- 1.09692 1.13294 1.15734 1.21854 1.22838 Alpha virt. eigenvalues -- 1.27164 1.29882 1.31101 1.33672 1.35990 Alpha virt. eigenvalues -- 1.36432 1.40091 1.44036 1.44978 1.46201 Alpha virt. eigenvalues -- 1.51662 1.59205 1.64625 1.65590 1.66818 Alpha virt. eigenvalues -- 1.72697 1.77826 1.82436 1.92872 1.93591 Alpha virt. eigenvalues -- 1.96755 2.05116 2.15243 2.17629 2.22691 Alpha virt. eigenvalues -- 2.23601 2.40464 2.51429 2.61195 2.61343 Alpha virt. eigenvalues -- 2.62018 2.67046 2.70696 2.72134 2.79319 Alpha virt. eigenvalues -- 2.79359 2.80212 2.82875 2.95947 3.03243 Alpha virt. eigenvalues -- 3.08390 3.10215 3.10620 3.20085 3.22049 Alpha virt. eigenvalues -- 3.23207 3.25154 3.31116 3.36907 3.38213 Alpha virt. eigenvalues -- 3.43842 3.44491 3.47993 3.52347 3.55109 Alpha virt. eigenvalues -- 3.55973 3.60843 3.62695 3.62862 3.71682 Alpha virt. eigenvalues -- 3.77528 3.80334 3.83325 3.88025 3.88150 Alpha virt. eigenvalues -- 3.97405 3.99470 4.00999 4.41949 4.49407 Alpha virt. eigenvalues -- 4.55811 4.66269 4.84549 4.94886 4.98468 Alpha virt. eigenvalues -- 5.00715 5.05669 5.12008 5.15894 5.17808 Alpha virt. eigenvalues -- 5.19625 5.40237 5.59771 5.88413 23.73708 Alpha virt. eigenvalues -- 23.96586 24.01562 24.07957 35.59048 35.59292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900876 0.521671 -0.016187 -0.056260 0.062794 0.288130 2 C 0.521671 4.900876 0.288130 0.062794 -0.056260 -0.016187 3 C -0.016187 0.288130 5.308556 0.229877 0.085212 -0.258946 4 N -0.056260 0.062794 0.229877 6.595304 0.302039 0.085212 5 N 0.062794 -0.056260 0.085212 0.302039 6.595304 0.229877 6 C 0.288130 -0.016187 -0.258946 0.085212 0.229877 5.308556 7 H -0.092775 0.016219 -0.004921 0.006024 -0.075463 0.467143 8 H 0.016219 -0.092775 0.467143 -0.075463 0.006024 -0.004921 9 H -0.039941 0.402154 -0.029372 0.001800 -0.000541 0.004799 10 H 0.402154 -0.039941 0.004799 -0.000541 0.001800 -0.029372 7 8 9 10 1 C -0.092775 0.016219 -0.039941 0.402154 2 C 0.016219 -0.092775 0.402154 -0.039941 3 C -0.004921 0.467143 -0.029372 0.004799 4 N 0.006024 -0.075463 0.001800 -0.000541 5 N -0.075463 0.006024 -0.000541 0.001800 6 C 0.467143 -0.004921 0.004799 -0.029372 7 H 0.577027 0.000143 -0.000385 -0.002559 8 H 0.000143 0.577027 -0.002559 -0.000385 9 H -0.000385 -0.002559 0.567484 -0.005654 10 H -0.002559 -0.000385 -0.005654 0.567484 Mulliken charges: 1 1 C 0.013318 2 C 0.013318 3 C -0.074292 4 N -0.150787 5 N -0.150787 6 C -0.074292 7 H 0.109547 8 H 0.109547 9 H 0.102214 10 H 0.102214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115532 2 C 0.115532 3 C 0.035255 4 N -0.150787 5 N -0.150787 6 C 0.035255 APT charges: 1 1 C -0.002497 2 C -0.002497 3 C 0.118738 4 N -0.197848 5 N -0.197848 6 C 0.118738 7 H 0.035027 8 H 0.035027 9 H 0.046580 10 H 0.046580 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044083 2 C 0.044083 3 C 0.153765 4 N -0.197848 5 N -0.197848 6 C 0.153765 Electronic spatial extent (au): = 413.5684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3125 Tot= 4.3125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4386 YY= -29.8251 ZZ= -38.3817 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5568 YY= 5.0567 ZZ= -3.4999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.8639 XYY= -0.0000 XXY= -0.0000 XXZ= -1.6070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3692 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1207 YYYY= -230.1971 ZZZZ= -272.8909 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3676 XXZZ= -53.7530 YYZZ= -90.3637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083834086416D+02 E-N=-1.031883730286D+03 KE= 2.633306946849D+02 Exact polarizability: 35.782 -0.000 69.967 -0.000 -0.000 66.225 Approx polarizability: 54.494 -0.000 115.505 -0.000 -0.000 113.726 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 -0.000248517 -0.000217074 2 6 0.000000000 0.000248517 -0.000217074 3 6 0.000000000 0.000322247 0.001114354 4 7 0.000000000 -0.001262907 -0.001154345 5 7 0.000000000 0.001262907 -0.001154345 6 6 -0.000000000 -0.000322247 0.001114354 7 1 -0.000000000 -0.000016582 0.000052955 8 1 -0.000000000 0.000016582 0.000052955 9 1 -0.000000000 -0.000340066 0.000204109 10 1 0.000000000 0.000340066 0.000204109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262907 RMS 0.000550293 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3388849364 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 0.000117 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365262979 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89049322D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.26D+01 6.06D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.72D-01 1.09D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.84D-04 6.70D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 3.00D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.69D-09 1.51D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.51D-12 6.08D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.51D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.36 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 -- -14.35430 -14.35403 -10.22520 -10.22517 -10.21407 Alpha occ. eigenvalues -- -10.21344 -1.02836 -0.83845 -0.83837 -0.67446 Alpha occ. eigenvalues -- -0.66954 -0.54786 -0.52780 -0.49039 -0.44131 Alpha occ. eigenvalues -- -0.43995 -0.42577 -0.32392 -0.32105 -0.30578 Alpha occ. eigenvalues -- -0.24671 Alpha virt. eigenvalues -- -0.06677 -0.04595 -0.00647 0.01453 0.02929 Alpha virt. eigenvalues -- 0.04696 0.04982 0.05203 0.07547 0.07832 Alpha virt. eigenvalues -- 0.09311 0.09452 0.09785 0.10978 0.12891 Alpha virt. eigenvalues -- 0.14567 0.14794 0.15713 0.15996 0.18255 Alpha virt. eigenvalues -- 0.18907 0.19111 0.19186 0.20415 0.21683 Alpha virt. eigenvalues -- 0.22627 0.25051 0.25548 0.27270 0.28151 Alpha virt. eigenvalues -- 0.29140 0.30277 0.31023 0.32709 0.37708 Alpha virt. eigenvalues -- 0.44109 0.45273 0.45587 0.45808 0.50039 Alpha virt. eigenvalues -- 0.50595 0.52978 0.54416 0.54599 0.54951 Alpha virt. eigenvalues -- 0.59437 0.59472 0.60130 0.60607 0.65369 Alpha virt. eigenvalues -- 0.67680 0.69180 0.71370 0.75904 0.76789 Alpha virt. eigenvalues -- 0.77836 0.77843 0.79745 0.79857 0.81287 Alpha virt. eigenvalues -- 0.81944 0.83101 0.83423 0.85500 0.89368 Alpha virt. eigenvalues -- 0.92988 0.95544 0.97595 1.00191 1.02185 Alpha virt. eigenvalues -- 1.09679 1.13291 1.15792 1.21805 1.22784 Alpha virt. eigenvalues -- 1.27127 1.29965 1.31062 1.33681 1.36002 Alpha virt. eigenvalues -- 1.36327 1.39955 1.44125 1.44919 1.46301 Alpha virt. eigenvalues -- 1.51547 1.59223 1.64504 1.65549 1.66731 Alpha virt. eigenvalues -- 1.72533 1.77923 1.82434 1.92724 1.93656 Alpha virt. eigenvalues -- 1.96700 2.05198 2.15212 2.17429 2.22624 Alpha virt. eigenvalues -- 2.23745 2.40565 2.51157 2.61118 2.61275 Alpha virt. eigenvalues -- 2.62200 2.66996 2.70574 2.72288 2.79275 Alpha virt. eigenvalues -- 2.79453 2.80276 2.83021 2.95905 3.03378 Alpha virt. eigenvalues -- 3.08208 3.09986 3.10675 3.20125 3.21946 Alpha virt. eigenvalues -- 3.23298 3.25011 3.31286 3.36929 3.38087 Alpha virt. eigenvalues -- 3.43893 3.44472 3.47687 3.52586 3.55086 Alpha virt. eigenvalues -- 3.56026 3.61018 3.62788 3.63039 3.71668 Alpha virt. eigenvalues -- 3.77260 3.80142 3.83257 3.88029 3.88143 Alpha virt. eigenvalues -- 3.97319 3.99450 4.01146 4.42040 4.49547 Alpha virt. eigenvalues -- 4.56028 4.66353 4.84387 4.94587 4.98495 Alpha virt. eigenvalues -- 5.00839 5.05596 5.11423 5.15984 5.17407 Alpha virt. eigenvalues -- 5.19837 5.39541 5.59574 5.88726 23.73356 Alpha virt. eigenvalues -- 23.96910 24.01198 24.08016 35.58781 35.59186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900329 0.519223 -0.015963 -0.056163 0.063230 0.289387 2 C 0.519223 4.900329 0.289387 0.063230 -0.056163 -0.015963 3 C -0.015963 0.289387 5.317326 0.225179 0.086752 -0.264881 4 N -0.056163 0.063230 0.225179 6.595543 0.303746 0.086752 5 N 0.063230 -0.056163 0.086752 0.303746 6.595543 0.225179 6 C 0.289387 -0.015963 -0.264881 0.086752 0.225179 5.317326 7 H -0.091943 0.016053 -0.004877 0.005959 -0.074748 0.466423 8 H 0.016053 -0.091943 0.466423 -0.074748 0.005959 -0.004877 9 H -0.041202 0.402345 -0.028169 0.001790 -0.000502 0.004581 10 H 0.402345 -0.041202 0.004581 -0.000502 0.001790 -0.028169 7 8 9 10 1 C -0.091943 0.016053 -0.041202 0.402345 2 C 0.016053 -0.091943 0.402345 -0.041202 3 C -0.004877 0.466423 -0.028169 0.004581 4 N 0.005959 -0.074748 0.001790 -0.000502 5 N -0.074748 0.005959 -0.000502 0.001790 6 C 0.466423 -0.004877 0.004581 -0.028169 7 H 0.576191 0.000141 -0.000387 -0.002624 8 H 0.000141 0.576191 -0.002624 -0.000387 9 H -0.000387 -0.002624 0.567903 -0.005760 10 H -0.002624 -0.000387 -0.005760 0.567903 Mulliken charges: 1 1 C 0.014704 2 C 0.014704 3 C -0.075756 4 N -0.150786 5 N -0.150786 6 C -0.075756 7 H 0.109812 8 H 0.109812 9 H 0.102025 10 H 0.102025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116730 2 C 0.116730 3 C 0.034057 4 N -0.150786 5 N -0.150786 6 C 0.034057 APT charges: 1 1 C -0.001635 2 C -0.001635 3 C 0.114405 4 N -0.195176 5 N -0.195176 6 C 0.114405 7 H 0.035967 8 H 0.035967 9 H 0.046440 10 H 0.046440 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044804 2 C 0.044804 3 C 0.150372 4 N -0.195176 5 N -0.195176 6 C 0.150372 Electronic spatial extent (au): = 413.7004 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3129 Tot= 4.3129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4464 YY= -29.8591 ZZ= -38.3449 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5630 YY= 5.0244 ZZ= -3.4614 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9787 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6129 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2942 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1435 YYYY= -230.0830 ZZZZ= -272.8705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3744 XXZZ= -53.7937 YYZZ= -90.5161 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083388849364D+02 E-N=-1.031789016134D+03 KE= 2.633244897834D+02 Exact polarizability: 35.803 -0.000 69.942 -0.000 -0.000 66.335 Approx polarizability: 54.528 -0.000 115.535 -0.000 0.000 114.009 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 0.000243961 0.000227329 2 6 -0.000000000 -0.000243961 0.000227329 3 6 0.000000000 -0.000308169 -0.001095037 4 7 -0.000000000 0.001262938 0.001131929 5 7 0.000000000 -0.001262938 0.001131929 6 6 -0.000000000 0.000308169 -0.001095037 7 1 -0.000000000 0.000016033 -0.000053209 8 1 -0.000000000 -0.000016033 -0.000053209 9 1 0.000000000 0.000335935 -0.000211012 10 1 0.000000000 -0.000335935 -0.000211012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262938 RMS 0.000544182 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3317343983 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365262898 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88884688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.25D+01 6.06D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.78D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.09D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.82D-04 6.65D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.18D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.92D-12 6.07D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.60D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.48D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.36 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 -- -14.35429 -14.35403 -10.22509 -10.22506 -10.21420 Alpha occ. eigenvalues -- -10.21358 -1.02794 -0.83890 -0.83812 -0.67507 Alpha occ. eigenvalues -- -0.66905 -0.54785 -0.52762 -0.49044 -0.44117 Alpha occ. eigenvalues -- -0.43986 -0.42606 -0.32363 -0.32080 -0.30609 Alpha occ. eigenvalues -- -0.24695 Alpha virt. eigenvalues -- -0.06708 -0.04565 -0.00644 0.01436 0.02942 Alpha virt. eigenvalues -- 0.04696 0.04981 0.05185 0.07570 0.07826 Alpha virt. eigenvalues -- 0.09305 0.09456 0.09783 0.10961 0.12895 Alpha virt. eigenvalues -- 0.14580 0.14791 0.15709 0.16002 0.18202 Alpha virt. eigenvalues -- 0.18899 0.19119 0.19187 0.20463 0.21668 Alpha virt. eigenvalues -- 0.22600 0.25034 0.25547 0.27267 0.28157 Alpha virt. eigenvalues -- 0.29126 0.30328 0.31015 0.32676 0.37688 Alpha virt. eigenvalues -- 0.44145 0.45277 0.45586 0.45840 0.49933 Alpha virt. eigenvalues -- 0.50591 0.52971 0.54426 0.54630 0.54953 Alpha virt. eigenvalues -- 0.59411 0.59471 0.60125 0.60641 0.65366 Alpha virt. eigenvalues -- 0.67669 0.69167 0.71366 0.75921 0.76788 Alpha virt. eigenvalues -- 0.77861 0.77867 0.79792 0.79805 0.81262 Alpha virt. eigenvalues -- 0.81950 0.83134 0.83429 0.85526 0.89388 Alpha virt. eigenvalues -- 0.92985 0.95523 0.97598 1.00176 1.02114 Alpha virt. eigenvalues -- 1.09684 1.13282 1.15747 1.21814 1.22814 Alpha virt. eigenvalues -- 1.27115 1.29909 1.31094 1.33714 1.35981 Alpha virt. eigenvalues -- 1.36408 1.39982 1.44066 1.44986 1.46199 Alpha virt. eigenvalues -- 1.51639 1.59163 1.64533 1.65563 1.66763 Alpha virt. eigenvalues -- 1.72542 1.77864 1.82472 1.92810 1.93603 Alpha virt. eigenvalues -- 1.96728 2.05108 2.15234 2.17523 2.22586 Alpha virt. eigenvalues -- 2.23627 2.40382 2.51454 2.61179 2.61221 Alpha virt. eigenvalues -- 2.62057 2.66999 2.70741 2.72142 2.79328 Alpha virt. eigenvalues -- 2.79372 2.80262 2.82823 2.95910 3.03338 Alpha virt. eigenvalues -- 3.08223 3.10139 3.10681 3.20047 3.22076 Alpha virt. eigenvalues -- 3.23059 3.24943 3.31305 3.36908 3.38214 Alpha virt. eigenvalues -- 3.43807 3.44483 3.47907 3.52617 3.55060 Alpha virt. eigenvalues -- 3.56006 3.60940 3.62740 3.63048 3.71543 Alpha virt. eigenvalues -- 3.77399 3.80186 3.83228 3.88079 3.88102 Alpha virt. eigenvalues -- 3.97342 3.99422 4.00978 4.42050 4.49366 Alpha virt. eigenvalues -- 4.55949 4.66519 4.84437 4.94693 4.98474 Alpha virt. eigenvalues -- 5.00748 5.05607 5.11713 5.15953 5.17549 Alpha virt. eigenvalues -- 5.19735 5.39699 5.59529 5.88393 23.73475 Alpha virt. eigenvalues -- 23.96975 24.01121 24.07979 35.58906 35.59097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901324 0.519423 -0.016383 -0.056438 0.063079 0.289451 2 C 0.519423 4.901324 0.289451 0.063079 -0.056438 -0.016383 3 C -0.016383 0.289451 5.313553 0.226168 0.086537 -0.262058 4 N -0.056438 0.063079 0.226168 6.596771 0.302283 0.086537 5 N 0.063079 -0.056438 0.086537 0.302283 6.596771 0.226168 6 C 0.289451 -0.016383 -0.262058 0.086537 0.226168 5.313553 7 H -0.092453 0.016296 -0.004885 0.005977 -0.074730 0.466581 8 H 0.016296 -0.092453 0.466581 -0.074730 0.005977 -0.004885 9 H -0.040173 0.402213 -0.029175 0.001818 -0.000521 0.004644 10 H 0.402213 -0.040173 0.004644 -0.000521 0.001818 -0.029175 7 8 9 10 1 C -0.092453 0.016296 -0.040173 0.402213 2 C 0.016296 -0.092453 0.402213 -0.040173 3 C -0.004885 0.466581 -0.029175 0.004644 4 N 0.005977 -0.074730 0.001818 -0.000521 5 N -0.074730 0.005977 -0.000521 0.001818 6 C 0.466581 -0.004885 0.004644 -0.029175 7 H 0.576565 0.000142 -0.000385 -0.002663 8 H 0.000142 0.576565 -0.002663 -0.000385 9 H -0.000385 -0.002663 0.567700 -0.005621 10 H -0.002663 -0.000385 -0.005621 0.567700 Mulliken charges: 1 1 C 0.013662 2 C 0.013662 3 C -0.074433 4 N -0.150945 5 N -0.150945 6 C -0.074433 7 H 0.109554 8 H 0.109554 9 H 0.102161 10 H 0.102161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115824 2 C 0.115824 3 C 0.035121 4 N -0.150945 5 N -0.150945 6 C 0.035121 APT charges: 1 1 C -0.001655 2 C -0.001655 3 C 0.115253 4 N -0.195757 5 N -0.195757 6 C 0.115253 7 H 0.035644 8 H 0.035644 9 H 0.046514 10 H 0.046514 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044859 2 C 0.044859 3 C 0.150898 4 N -0.195757 5 N -0.195757 6 C 0.150898 Electronic spatial extent (au): = 413.7107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4458 YY= -29.8234 ZZ= -38.3824 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5620 YY= 5.0605 ZZ= -3.4985 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.8640 XYY= -0.0000 XXY= -0.0000 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3942 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1406 YYYY= -230.2093 ZZZZ= -273.0062 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4117 XXZZ= -53.7576 YYZZ= -90.4153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083317343983D+02 E-N=-1.031774503744D+03 KE= 2.633238793167D+02 Exact polarizability: 35.802 0.000 69.993 0.000 -0.000 66.287 Approx polarizability: 54.525 -0.000 115.617 -0.000 0.000 113.939 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 0.000653321 0.000471865 2 6 0.000000000 -0.000653321 0.000471865 3 6 0.000000000 -0.000325728 -0.000947532 4 7 -0.000000000 0.000022803 0.000558114 5 7 -0.000000000 -0.000022803 0.000558114 6 6 -0.000000000 0.000325728 -0.000947532 7 1 -0.000000000 0.000048249 -0.000332878 8 1 -0.000000000 -0.000048249 -0.000332878 9 1 0.000000000 -0.000396710 0.000250431 10 1 0.000000000 0.000396710 0.000250431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947532 RMS 0.000391462 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3904071159 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 -0.000036 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365262899 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88890418D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.23D+01 6.03D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.70D-01 1.07D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.71D-04 6.54D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.23D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.62D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.19D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.46D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.28D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.32 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 -- -14.35385 -14.35359 -10.22520 -10.22517 -10.21414 Alpha occ. eigenvalues -- -10.21351 -1.02837 -0.83952 -0.83806 -0.67424 Alpha occ. eigenvalues -- -0.66968 -0.54783 -0.52784 -0.49043 -0.44111 Alpha occ. eigenvalues -- -0.44009 -0.42615 -0.32326 -0.32086 -0.30618 Alpha occ. eigenvalues -- -0.24687 Alpha virt. eigenvalues -- -0.06670 -0.04569 -0.00644 0.01453 0.02925 Alpha virt. eigenvalues -- 0.04693 0.04981 0.05205 0.07542 0.07835 Alpha virt. eigenvalues -- 0.09319 0.09441 0.09805 0.10978 0.12889 Alpha virt. eigenvalues -- 0.14569 0.14794 0.15716 0.15994 0.18238 Alpha virt. eigenvalues -- 0.18918 0.19130 0.19183 0.20408 0.21667 Alpha virt. eigenvalues -- 0.22639 0.25026 0.25550 0.27294 0.28163 Alpha virt. eigenvalues -- 0.29168 0.30394 0.30982 0.32651 0.37688 Alpha virt. eigenvalues -- 0.44223 0.45255 0.45584 0.45788 0.50052 Alpha virt. eigenvalues -- 0.50593 0.53001 0.54438 0.54730 0.54928 Alpha virt. eigenvalues -- 0.59440 0.59488 0.60120 0.60615 0.65368 Alpha virt. eigenvalues -- 0.67669 0.69162 0.71369 0.75894 0.76768 Alpha virt. eigenvalues -- 0.77829 0.77837 0.79790 0.79859 0.81350 Alpha virt. eigenvalues -- 0.81967 0.83094 0.83430 0.85573 0.89370 Alpha virt. eigenvalues -- 0.92972 0.95538 0.97628 1.00170 1.02245 Alpha virt. eigenvalues -- 1.09687 1.13303 1.15779 1.21845 1.22809 Alpha virt. eigenvalues -- 1.27176 1.29937 1.31070 1.33638 1.36011 Alpha virt. eigenvalues -- 1.36349 1.40063 1.44097 1.44910 1.46304 Alpha virt. eigenvalues -- 1.51570 1.59265 1.64598 1.65575 1.66785 Alpha virt. eigenvalues -- 1.72689 1.77884 1.82400 1.92784 1.93644 Alpha virt. eigenvalues -- 1.96727 2.05207 2.15225 2.17534 2.22730 Alpha virt. eigenvalues -- 2.23719 2.40644 2.51128 2.61248 2.61267 Alpha virt. eigenvalues -- 2.62158 2.67043 2.70529 2.72284 2.79223 Alpha virt. eigenvalues -- 2.79483 2.80224 2.83068 2.95941 3.03282 Alpha virt. eigenvalues -- 3.08373 3.10061 3.10614 3.20177 3.21924 Alpha virt. eigenvalues -- 3.23443 3.25221 3.31097 3.36928 3.38094 Alpha virt. eigenvalues -- 3.43929 3.44484 3.47774 3.52316 3.55134 Alpha virt. eigenvalues -- 3.55993 3.60920 3.62744 3.62853 3.71809 Alpha virt. eigenvalues -- 3.77390 3.80290 3.83357 3.88073 3.88084 Alpha virt. eigenvalues -- 3.97380 3.99496 4.01164 4.41938 4.49585 Alpha virt. eigenvalues -- 4.55892 4.66105 4.84500 4.94781 4.98490 Alpha virt. eigenvalues -- 5.00804 5.05656 5.11723 5.15924 5.17660 Alpha virt. eigenvalues -- 5.19725 5.40078 5.59827 5.88734 23.73588 Alpha virt. eigenvalues -- 23.96521 24.01639 24.07993 35.59131 35.59166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899876 0.521478 -0.015789 -0.055973 0.062932 0.288092 2 C 0.521478 4.899876 0.288092 0.062932 -0.055973 -0.015789 3 C -0.015789 0.288092 5.312284 0.228915 0.085402 -0.261727 4 N -0.055973 0.062932 0.228915 6.594057 0.303525 0.085402 5 N 0.062932 -0.055973 0.085402 0.303525 6.594057 0.228915 6 C 0.288092 -0.015789 -0.261727 0.085402 0.228915 5.312284 7 H -0.092263 0.015975 -0.004914 0.006005 -0.075482 0.466985 8 H 0.015975 -0.092263 0.466985 -0.075482 0.006005 -0.004914 9 H -0.040977 0.402293 -0.028372 0.001773 -0.000522 0.004739 10 H 0.402293 -0.040977 0.004739 -0.000522 0.001773 -0.028372 7 8 9 10 1 C -0.092263 0.015975 -0.040977 0.402293 2 C 0.015975 -0.092263 0.402293 -0.040977 3 C -0.004914 0.466985 -0.028372 0.004739 4 N 0.006005 -0.075482 0.001773 -0.000522 5 N -0.075482 0.006005 -0.000522 0.001773 6 C 0.466985 -0.004914 0.004739 -0.028372 7 H 0.576651 0.000142 -0.000387 -0.002521 8 H 0.000142 0.576651 -0.002521 -0.000387 9 H -0.000387 -0.002521 0.567689 -0.005795 10 H -0.002521 -0.000387 -0.005795 0.567689 Mulliken charges: 1 1 C 0.014356 2 C 0.014356 3 C -0.075614 4 N -0.150630 5 N -0.150630 6 C -0.075614 7 H 0.109809 8 H 0.109809 9 H 0.102079 10 H 0.102079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116435 2 C 0.116435 3 C 0.034195 4 N -0.150630 5 N -0.150630 6 C 0.034195 APT charges: 1 1 C -0.002479 2 C -0.002479 3 C 0.117893 4 N -0.197273 5 N -0.197273 6 C 0.117893 7 H 0.035354 8 H 0.035354 9 H 0.046505 10 H 0.046505 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044026 2 C 0.044026 3 C 0.153247 4 N -0.197273 5 N -0.197273 6 C 0.153247 Electronic spatial extent (au): = 413.5583 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4392 YY= -29.8608 ZZ= -38.3442 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5578 YY= 5.0206 ZZ= -3.4628 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9789 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6100 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.2693 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1237 YYYY= -230.0711 ZZZZ= -272.7556 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3304 XXZZ= -53.7892 YYZZ= -90.4643 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083904071159D+02 E-N=-1.031897861277D+03 KE= 2.633312210451D+02 Exact polarizability: 35.784 0.000 69.916 -0.000 -0.000 66.274 Approx polarizability: 54.497 -0.000 115.422 -0.000 0.000 113.798 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 -0.000661454 -0.000460189 2 6 -0.000000000 0.000661454 -0.000460189 3 6 0.000000000 0.000336704 0.000947996 4 7 -0.000000000 -0.000028586 -0.000565218 5 7 0.000000000 0.000028586 -0.000565218 6 6 -0.000000000 -0.000336704 0.000947996 7 1 -0.000000000 -0.000046278 0.000332742 8 1 -0.000000000 0.000046278 0.000332742 9 1 -0.000000000 0.000393147 -0.000255330 10 1 0.000000000 -0.000393147 -0.000255330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947996 RMS 0.000392791 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610287398 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000056 0.000000 Rot= 1.000000 -0.000070 -0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365260585 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89121001D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35412 -14.35376 -10.22527 -10.22500 -10.21418 Alpha occ. eigenvalues -- -10.21353 -1.02815 -0.83922 -0.83808 -0.67468 Alpha occ. eigenvalues -- -0.66934 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04566 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30360 0.30998 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44181 0.45266 0.45585 0.45816 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54426 0.54687 0.54940 Alpha virt. eigenvalues -- 0.59443 0.59463 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71367 0.75907 0.76779 Alpha virt. eigenvalues -- 0.77831 0.77866 0.79799 0.79826 0.81306 Alpha virt. eigenvalues -- 0.81958 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95531 0.97612 1.00173 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33676 1.35993 Alpha virt. eigenvalues -- 1.36381 1.40022 1.44079 1.44947 1.46254 Alpha virt. eigenvalues -- 1.51604 1.59213 1.64563 1.65570 1.66775 Alpha virt. eigenvalues -- 1.72617 1.77874 1.82437 1.92787 1.93636 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15227 2.17526 2.22657 Alpha virt. eigenvalues -- 2.23676 2.40510 2.51293 2.60976 2.61480 Alpha virt. eigenvalues -- 2.62111 2.67021 2.70635 2.72213 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80240 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10098 3.10647 3.20110 3.21997 Alpha virt. eigenvalues -- 3.23248 3.25082 3.31201 3.36918 3.38155 Alpha virt. eigenvalues -- 3.43862 3.44482 3.47843 3.52466 3.55098 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62953 3.71675 Alpha virt. eigenvalues -- 3.77392 3.80238 3.83295 3.88016 3.88154 Alpha virt. eigenvalues -- 3.97359 3.99459 4.01073 4.41995 4.49479 Alpha virt. eigenvalues -- 4.55919 4.66312 4.84468 4.94737 4.98480 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11717 5.15940 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39887 5.59677 5.88563 23.73532 Alpha virt. eigenvalues -- 23.96746 24.01382 24.07984 35.59007 35.59142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901409 0.520444 -0.015651 -0.056342 0.063426 0.287996 2 C 0.520444 4.899794 0.289563 0.062593 -0.056068 -0.016529 3 C -0.015651 0.289563 5.312506 0.227532 0.085822 -0.261882 4 N -0.056342 0.062593 0.227532 6.596121 0.302918 0.086092 5 N 0.063426 -0.056068 0.085822 0.302918 6.594697 0.227554 6 C 0.287996 -0.016529 -0.261882 0.086092 0.227554 5.313316 7 H -0.092268 0.016074 -0.004928 0.005990 -0.075685 0.467143 8 H 0.016198 -0.092449 0.466421 -0.074534 0.005993 -0.004872 9 H -0.040439 0.402313 -0.028961 0.001801 -0.000516 0.004609 10 H 0.402204 -0.040713 0.004773 -0.000527 0.001791 -0.028588 7 8 9 10 1 C -0.092268 0.016198 -0.040439 0.402204 2 C 0.016074 -0.092449 0.402313 -0.040713 3 C -0.004928 0.466421 -0.028961 0.004773 4 N 0.005990 -0.074534 0.001801 -0.000527 5 N -0.075685 0.005993 -0.000516 0.001791 6 C 0.467143 -0.004872 0.004609 -0.028588 7 H 0.576757 0.000142 -0.000385 -0.002553 8 H 0.000142 0.576460 -0.002631 -0.000386 9 H -0.000385 -0.002631 0.567898 -0.005707 10 H -0.002553 -0.000386 -0.005707 0.567487 Mulliken charges: 1 1 C 0.013024 2 C 0.014979 3 C -0.075195 4 N -0.151643 5 N -0.149930 6 C -0.074841 7 H 0.109712 8 H 0.109657 9 H 0.102018 10 H 0.102219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115243 2 C 0.116997 3 C 0.034463 4 N -0.151643 5 N -0.149930 6 C 0.034871 APT charges: 1 1 C -0.002099 2 C -0.002031 3 C 0.116309 4 N -0.196539 5 N -0.196486 6 C 0.116821 7 H 0.035407 8 H 0.035597 9 H 0.046344 10 H 0.046677 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044578 2 C 0.044313 3 C 0.151905 4 N -0.196539 5 N -0.196486 6 C 0.152229 Electronic spatial extent (au): = 413.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0025 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8422 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= 0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0404 ZZ= -3.4805 XY= 0.0000 XZ= 0.0000 YZ= 0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0423 ZZZ= 19.9217 XYY= -0.0000 XXY= -0.0077 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0241 YYZ= 5.3319 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1422 ZZZZ= -272.8805 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0860 ZZZX= 0.0000 ZZZY= -0.0857 XXYY= -54.3712 XXZZ= -53.7733 YYZZ= -90.4392 XXYZ= -0.0265 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083610287398D+02 E-N=-1.031836084442D+03 KE= 2.633275362366D+02 Exact polarizability: 35.793 0.000 69.955 -0.000 0.027 66.281 Approx polarizability: 54.511 -0.000 115.521 -0.000 0.033 113.870 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 -0.000223655 -0.000164600 2 6 -0.000000000 -0.000226084 0.000164768 3 6 0.000000000 -0.000813587 -0.000544460 4 7 -0.000000000 0.001200298 0.000852678 5 7 0.000000000 0.001208722 -0.000864883 6 6 -0.000000000 -0.000835093 0.000553738 7 1 -0.000000000 -0.000122139 0.000712716 8 1 -0.000000000 -0.000130602 -0.000710070 9 1 -0.000000000 -0.000029131 0.000016747 10 1 0.000000000 -0.000028728 -0.000016634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208722 RMS 0.000501362 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610287398 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000056 -0.000000 Rot= 1.000000 0.000070 0.000000 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365260585 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89120998D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35412 -14.35376 -10.22527 -10.22500 -10.21418 Alpha occ. eigenvalues -- -10.21353 -1.02815 -0.83922 -0.83808 -0.67468 Alpha occ. eigenvalues -- -0.66934 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04566 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30360 0.30998 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44181 0.45266 0.45585 0.45816 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54426 0.54687 0.54940 Alpha virt. eigenvalues -- 0.59443 0.59463 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71367 0.75907 0.76779 Alpha virt. eigenvalues -- 0.77831 0.77866 0.79799 0.79826 0.81306 Alpha virt. eigenvalues -- 0.81958 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95531 0.97612 1.00173 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33676 1.35993 Alpha virt. eigenvalues -- 1.36381 1.40022 1.44079 1.44947 1.46254 Alpha virt. eigenvalues -- 1.51604 1.59213 1.64563 1.65570 1.66775 Alpha virt. eigenvalues -- 1.72617 1.77874 1.82437 1.92787 1.93636 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15227 2.17526 2.22657 Alpha virt. eigenvalues -- 2.23676 2.40510 2.51293 2.60976 2.61480 Alpha virt. eigenvalues -- 2.62111 2.67021 2.70635 2.72213 2.79297 Alpha virt. eigenvalues -- 2.79406 2.80240 2.82949 2.95926 3.03310 Alpha virt. eigenvalues -- 3.08300 3.10098 3.10647 3.20110 3.21997 Alpha virt. eigenvalues -- 3.23248 3.25082 3.31201 3.36918 3.38155 Alpha virt. eigenvalues -- 3.43862 3.44482 3.47843 3.52466 3.55098 Alpha virt. eigenvalues -- 3.56000 3.60930 3.62740 3.62953 3.71675 Alpha virt. eigenvalues -- 3.77392 3.80238 3.83295 3.88016 3.88154 Alpha virt. eigenvalues -- 3.97359 3.99459 4.01073 4.41995 4.49479 Alpha virt. eigenvalues -- 4.55919 4.66312 4.84468 4.94737 4.98480 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11717 5.15940 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39887 5.59677 5.88563 23.73532 Alpha virt. eigenvalues -- 23.96746 24.01382 24.07984 35.59007 35.59142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899794 0.520444 -0.016529 -0.056068 0.062593 0.289563 2 C 0.520444 4.901409 0.287996 0.063426 -0.056342 -0.015651 3 C -0.016529 0.287996 5.313316 0.227554 0.086092 -0.261882 4 N -0.056068 0.063426 0.227554 6.594697 0.302918 0.085822 5 N 0.062593 -0.056342 0.086092 0.302918 6.596121 0.227532 6 C 0.289563 -0.015651 -0.261882 0.085822 0.227532 5.312506 7 H -0.092449 0.016198 -0.004872 0.005993 -0.074534 0.466421 8 H 0.016074 -0.092268 0.467143 -0.075685 0.005990 -0.004928 9 H -0.040713 0.402204 -0.028588 0.001791 -0.000527 0.004773 10 H 0.402313 -0.040439 0.004609 -0.000516 0.001801 -0.028961 7 8 9 10 1 C -0.092449 0.016074 -0.040713 0.402313 2 C 0.016198 -0.092268 0.402204 -0.040439 3 C -0.004872 0.467143 -0.028588 0.004609 4 N 0.005993 -0.075685 0.001791 -0.000516 5 N -0.074534 0.005990 -0.000527 0.001801 6 C 0.466421 -0.004928 0.004773 -0.028961 7 H 0.576460 0.000142 -0.000386 -0.002631 8 H 0.000142 0.576757 -0.002553 -0.000385 9 H -0.000386 -0.002553 0.567487 -0.005707 10 H -0.002631 -0.000385 -0.005707 0.567898 Mulliken charges: 1 1 C 0.014979 2 C 0.013024 3 C -0.074841 4 N -0.149930 5 N -0.151643 6 C -0.075195 7 H 0.109657 8 H 0.109712 9 H 0.102219 10 H 0.102018 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116997 2 C 0.115243 3 C 0.034871 4 N -0.149930 5 N -0.151643 6 C 0.034463 APT charges: 1 1 C -0.002031 2 C -0.002099 3 C 0.116821 4 N -0.196486 5 N -0.196539 6 C 0.116309 7 H 0.035597 8 H 0.035407 9 H 0.046677 10 H 0.046344 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044313 2 C 0.044578 3 C 0.152229 4 N -0.196486 5 N -0.196539 6 C 0.151905 Electronic spatial extent (au): = 413.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0025 Z= 4.3128 Tot= 4.3128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8422 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= -0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0404 ZZ= -3.4805 XY= 0.0000 XZ= 0.0000 YZ= -0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0423 ZZZ= 19.9217 XYY= -0.0000 XXY= 0.0077 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0241 YYZ= 5.3319 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1422 ZZZZ= -272.8805 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0860 ZZZX= 0.0000 ZZZY= 0.0857 XXYY= -54.3712 XXZZ= -53.7733 YYZZ= -90.4392 XXYZ= 0.0265 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610287398D+02 E-N=-1.031836084442D+03 KE= 2.633275362366D+02 Exact polarizability: 35.793 0.000 69.955 -0.000 -0.027 66.281 Approx polarizability: 54.511 -0.000 115.521 -0.000 -0.033 113.870 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 0.000226084 0.000164768 2 6 0.000000000 0.000223655 -0.000164600 3 6 0.000000000 0.000835093 0.000553738 4 7 -0.000000000 -0.001208722 -0.000864883 5 7 0.000000000 -0.001200298 0.000852678 6 6 0.000000000 0.000813587 -0.000544460 7 1 -0.000000000 0.000130602 -0.000710070 8 1 -0.000000000 0.000122139 0.000712716 9 1 -0.000000000 0.000028728 -0.000016634 10 1 0.000000000 0.000029131 0.000016747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208722 RMS 0.000501362 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610023555 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000197 0.000000 Rot= 1.000000 0.000086 0.000000 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365258149 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88972609D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.54D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35410 -14.35378 -10.22523 -10.22504 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67466 Alpha occ. eigenvalues -- -0.66936 -0.54783 -0.52775 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20435 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29146 0.30360 0.30999 0.32664 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45585 0.45816 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54431 0.54681 0.54940 Alpha virt. eigenvalues -- 0.59437 0.59469 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71366 0.75908 0.76779 Alpha virt. eigenvalues -- 0.77823 0.77874 0.79796 0.79827 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00172 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13294 1.15763 1.21828 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31081 1.33673 1.35995 Alpha virt. eigenvalues -- 1.36382 1.40023 1.44081 1.44943 1.46256 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65570 1.66776 Alpha virt. eigenvalues -- 1.72615 1.77875 1.82436 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15225 2.17528 2.22658 Alpha virt. eigenvalues -- 2.23674 2.40511 2.51287 2.60976 2.61371 Alpha virt. eigenvalues -- 2.62229 2.67021 2.70633 2.72210 2.79296 Alpha virt. eigenvalues -- 2.79407 2.80243 2.82947 2.95926 3.03311 Alpha virt. eigenvalues -- 3.08300 3.10104 3.10647 3.20062 3.22040 Alpha virt. eigenvalues -- 3.23250 3.25082 3.31201 3.36918 3.38155 Alpha virt. eigenvalues -- 3.43864 3.44485 3.47839 3.52466 3.55094 Alpha virt. eigenvalues -- 3.56001 3.60930 3.62740 3.62951 3.71673 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83299 3.87974 3.88196 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01071 4.41993 4.49473 Alpha virt. eigenvalues -- 4.55918 4.66310 4.84468 4.94737 4.98481 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39886 5.59680 5.88564 23.73531 Alpha virt. eigenvalues -- 23.96742 24.01381 24.07988 35.58968 35.59182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901624 0.520457 -0.016545 -0.056131 0.063380 0.288326 2 C 0.520457 4.899566 0.289219 0.062643 -0.056285 -0.015622 3 C -0.016545 0.289219 5.312456 0.227897 0.086193 -0.261897 4 N -0.056131 0.062643 0.227897 6.595406 0.302897 0.085757 5 N 0.063380 -0.056285 0.086193 0.302897 6.595434 0.227168 6 C 0.288326 -0.015622 -0.261897 0.085757 0.227168 5.313388 7 H -0.092847 0.016124 -0.004909 0.006008 -0.075422 0.467278 8 H 0.016148 -0.091874 0.466291 -0.074789 0.005973 -0.004890 9 H -0.040397 0.402236 -0.029106 0.001823 -0.000527 0.004781 10 H 0.402252 -0.040747 0.004599 -0.000515 0.001766 -0.028431 7 8 9 10 1 C -0.092847 0.016148 -0.040397 0.402252 2 C 0.016124 -0.091874 0.402236 -0.040747 3 C -0.004909 0.466291 -0.029106 0.004599 4 N 0.006008 -0.074789 0.001823 -0.000515 5 N -0.075422 0.005973 -0.000527 0.001766 6 C 0.467278 -0.004890 0.004781 -0.028431 7 H 0.577160 0.000142 -0.000385 -0.002590 8 H 0.000142 0.576055 -0.002592 -0.000386 9 H -0.000385 -0.002592 0.567763 -0.005707 10 H -0.002590 -0.000386 -0.005707 0.567620 Mulliken charges: 1 1 C 0.013733 2 C 0.014282 3 C -0.074197 4 N -0.150996 5 N -0.150578 6 C -0.075857 7 H 0.109442 8 H 0.109922 9 H 0.102111 10 H 0.102139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115872 2 C 0.116392 3 C 0.035725 4 N -0.150996 5 N -0.150578 6 C 0.033585 APT charges: 1 1 C -0.001984 2 C -0.002151 3 C 0.115467 4 N -0.195723 5 N -0.197309 6 C 0.117676 7 H 0.035084 8 H 0.035914 9 H 0.046484 10 H 0.046543 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044559 2 C 0.044333 3 C 0.151381 4 N -0.195723 5 N -0.197309 6 C 0.152759 Electronic spatial extent (au): = 413.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0063 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0590 ZZZ= 19.9214 XYY= -0.0000 XXY= -0.0145 XXZ= -1.6099 XZZ= 0.0000 YZZ= -0.0009 YYZ= 5.3317 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1405 ZZZZ= -272.8813 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0014 ZZZX= 0.0000 ZZZY= -0.0088 XXYY= -54.3711 XXZZ= -53.7735 YYZZ= -90.4401 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610023555D+02 E-N=-1.031836012297D+03 KE= 2.633275210838D+02 Exact polarizability: 35.793 -0.000 69.955 -0.000 -0.008 66.281 Approx polarizability: 54.511 -0.000 115.521 -0.000 -0.016 113.870 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 0.001255438 0.001132715 2 6 0.000000000 0.001262739 -0.001119605 3 6 0.000000000 -0.001133976 -0.001097813 4 7 -0.000000000 0.000542203 0.001009972 5 7 0.000000000 0.000547531 -0.001019896 6 6 -0.000000000 -0.001143105 0.001104348 7 1 -0.000000000 -0.000070676 -0.000326804 8 1 -0.000000000 -0.000072836 0.000325724 9 1 -0.000000000 -0.000596432 0.000333681 10 1 0.000000000 -0.000590884 -0.000342321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262739 RMS 0.000696064 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3610023555 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000197 -0.000000 Rot= 1.000000 -0.000086 -0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365258149 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88972610D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.54D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35410 -14.35378 -10.22523 -10.22504 -10.21418 Alpha occ. eigenvalues -- -10.21354 -1.02815 -0.83921 -0.83809 -0.67466 Alpha occ. eigenvalues -- -0.66936 -0.54783 -0.52775 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42610 -0.32344 -0.32083 -0.30613 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06689 -0.04567 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15713 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20435 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29146 0.30360 0.30999 0.32664 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45585 0.45816 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54431 0.54681 0.54940 Alpha virt. eigenvalues -- 0.59437 0.59469 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67669 0.69165 0.71366 0.75908 0.76779 Alpha virt. eigenvalues -- 0.77823 0.77874 0.79796 0.79827 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00172 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13294 1.15763 1.21828 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31081 1.33673 1.35995 Alpha virt. eigenvalues -- 1.36382 1.40023 1.44081 1.44943 1.46256 Alpha virt. eigenvalues -- 1.51604 1.59214 1.64564 1.65570 1.66776 Alpha virt. eigenvalues -- 1.72615 1.77875 1.82436 1.92798 1.93623 Alpha virt. eigenvalues -- 1.96727 2.05157 2.15225 2.17528 2.22658 Alpha virt. eigenvalues -- 2.23674 2.40511 2.51287 2.60976 2.61371 Alpha virt. eigenvalues -- 2.62229 2.67021 2.70633 2.72210 2.79296 Alpha virt. eigenvalues -- 2.79407 2.80243 2.82947 2.95926 3.03311 Alpha virt. eigenvalues -- 3.08300 3.10104 3.10647 3.20062 3.22040 Alpha virt. eigenvalues -- 3.23250 3.25082 3.31201 3.36918 3.38155 Alpha virt. eigenvalues -- 3.43864 3.44485 3.47839 3.52466 3.55094 Alpha virt. eigenvalues -- 3.56001 3.60930 3.62740 3.62951 3.71673 Alpha virt. eigenvalues -- 3.77393 3.80238 3.83299 3.87974 3.88196 Alpha virt. eigenvalues -- 3.97361 3.99459 4.01071 4.41993 4.49473 Alpha virt. eigenvalues -- 4.55918 4.66310 4.84468 4.94737 4.98481 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39886 5.59680 5.88564 23.73531 Alpha virt. eigenvalues -- 23.96742 24.01381 24.07988 35.58968 35.59182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899566 0.520457 -0.015622 -0.056285 0.062643 0.289219 2 C 0.520457 4.901624 0.288326 0.063380 -0.056131 -0.016545 3 C -0.015622 0.288326 5.313388 0.227168 0.085757 -0.261897 4 N -0.056285 0.063380 0.227168 6.595434 0.302897 0.086193 5 N 0.062643 -0.056131 0.085757 0.302897 6.595406 0.227897 6 C 0.289219 -0.016545 -0.261897 0.086193 0.227897 5.312456 7 H -0.091874 0.016148 -0.004890 0.005973 -0.074789 0.466291 8 H 0.016124 -0.092847 0.467278 -0.075422 0.006008 -0.004909 9 H -0.040747 0.402252 -0.028431 0.001766 -0.000515 0.004599 10 H 0.402236 -0.040397 0.004781 -0.000527 0.001823 -0.029106 7 8 9 10 1 C -0.091874 0.016124 -0.040747 0.402236 2 C 0.016148 -0.092847 0.402252 -0.040397 3 C -0.004890 0.467278 -0.028431 0.004781 4 N 0.005973 -0.075422 0.001766 -0.000527 5 N -0.074789 0.006008 -0.000515 0.001823 6 C 0.466291 -0.004909 0.004599 -0.029106 7 H 0.576055 0.000142 -0.000386 -0.002592 8 H 0.000142 0.577160 -0.002590 -0.000385 9 H -0.000386 -0.002590 0.567620 -0.005707 10 H -0.002592 -0.000385 -0.005707 0.567763 Mulliken charges: 1 1 C 0.014282 2 C 0.013733 3 C -0.075857 4 N -0.150578 5 N -0.150996 6 C -0.074197 7 H 0.109922 8 H 0.109442 9 H 0.102139 10 H 0.102111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116392 2 C 0.115872 3 C 0.033585 4 N -0.150578 5 N -0.150996 6 C 0.035725 APT charges: 1 1 C -0.002151 2 C -0.001984 3 C 0.117676 4 N -0.197309 5 N -0.195723 6 C 0.115467 7 H 0.035914 8 H 0.035084 9 H 0.046543 10 H 0.046484 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044333 2 C 0.044559 3 C 0.152759 4 N -0.197309 5 N -0.195723 6 C 0.151381 Electronic spatial extent (au): = 413.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0063 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4426 YY= -29.8421 ZZ= -38.3633 XY= 0.0000 XZ= 0.0000 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0590 ZZZ= 19.9214 XYY= -0.0000 XXY= 0.0145 XXZ= -1.6099 XZZ= 0.0000 YZZ= 0.0009 YYZ= 5.3317 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1405 ZZZZ= -272.8813 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= 0.0000 ZZZY= 0.0088 XXYY= -54.3711 XXZZ= -53.7735 YYZZ= -90.4401 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083610023555D+02 E-N=-1.031836012297D+03 KE= 2.633275210838D+02 Exact polarizability: 35.793 0.000 69.955 -0.000 0.008 66.281 Approx polarizability: 54.511 -0.000 115.521 -0.000 0.016 113.870 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 -0.001262739 -0.001119605 2 6 0.000000000 -0.001255438 0.001132715 3 6 -0.000000000 0.001143105 0.001104348 4 7 0.000000000 -0.000547531 -0.001019896 5 7 0.000000000 -0.000542203 0.001009972 6 6 0.000000000 0.001133976 -0.001097813 7 1 -0.000000000 0.000072836 0.000325724 8 1 -0.000000000 0.000070676 -0.000326804 9 1 -0.000000000 0.000590884 -0.000342321 10 1 0.000000000 0.000596432 0.000333681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262739 RMS 0.000696064 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3607678301 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 -0.000240 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365257459 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88855252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.25D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.69D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.75D-04 6.51D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.96D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.57D-09 1.47D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.53D-12 6.02D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.19D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.33 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 -- -14.35413 -14.35387 -10.22501 -10.22497 -10.21418 Alpha occ. eigenvalues -- -10.21355 -1.02755 -0.83923 -0.83826 -0.67492 Alpha occ. eigenvalues -- -0.66912 -0.54794 -0.52756 -0.49019 -0.44154 Alpha occ. eigenvalues -- -0.43980 -0.42599 -0.32323 -0.32080 -0.30625 Alpha occ. eigenvalues -- -0.24735 Alpha virt. eigenvalues -- -0.06714 -0.04546 -0.00644 0.01449 0.02934 Alpha virt. eigenvalues -- 0.04690 0.04980 0.05200 0.07554 0.07831 Alpha virt. eigenvalues -- 0.09322 0.09451 0.09790 0.10971 0.12888 Alpha virt. eigenvalues -- 0.14575 0.14798 0.15709 0.15986 0.18244 Alpha virt. eigenvalues -- 0.18924 0.19127 0.19171 0.20430 0.21658 Alpha virt. eigenvalues -- 0.22627 0.25044 0.25544 0.27310 0.28153 Alpha virt. eigenvalues -- 0.29111 0.30320 0.31031 0.32635 0.37695 Alpha virt. eigenvalues -- 0.44231 0.45247 0.45577 0.45815 0.49926 Alpha virt. eigenvalues -- 0.50584 0.52971 0.54441 0.54674 0.54945 Alpha virt. eigenvalues -- 0.59451 0.59476 0.60122 0.60623 0.65377 Alpha virt. eigenvalues -- 0.67695 0.69162 0.71396 0.75899 0.76795 Alpha virt. eigenvalues -- 0.77831 0.77863 0.79775 0.79820 0.81288 Alpha virt. eigenvalues -- 0.81972 0.83159 0.83436 0.85562 0.89398 Alpha virt. eigenvalues -- 0.92978 0.95551 0.97621 1.00159 1.02254 Alpha virt. eigenvalues -- 1.09688 1.13277 1.15755 1.21854 1.22784 Alpha virt. eigenvalues -- 1.27147 1.29974 1.31116 1.33573 1.36031 Alpha virt. eigenvalues -- 1.36440 1.40032 1.43979 1.44969 1.46270 Alpha virt. eigenvalues -- 1.51670 1.59275 1.64639 1.65638 1.66699 Alpha virt. eigenvalues -- 1.72610 1.77697 1.82437 1.92836 1.93598 Alpha virt. eigenvalues -- 1.96730 2.05066 2.15266 2.17548 2.22563 Alpha virt. eigenvalues -- 2.23700 2.40653 2.51243 2.61165 2.61280 Alpha virt. eigenvalues -- 2.62138 2.67045 2.70610 2.72160 2.79314 Alpha virt. eigenvalues -- 2.79462 2.80194 2.83111 2.95961 3.03407 Alpha virt. eigenvalues -- 3.08158 3.10073 3.10646 3.20196 3.22058 Alpha virt. eigenvalues -- 3.23297 3.24935 3.31233 3.36894 3.38176 Alpha virt. eigenvalues -- 3.43941 3.44455 3.47766 3.52635 3.55069 Alpha virt. eigenvalues -- 3.56057 3.61034 3.62819 3.62877 3.71603 Alpha virt. eigenvalues -- 3.77393 3.80236 3.83301 3.88117 3.88211 Alpha virt. eigenvalues -- 3.97437 3.99388 4.00982 4.42119 4.49490 Alpha virt. eigenvalues -- 4.56000 4.66465 4.84492 4.94797 4.98544 Alpha virt. eigenvalues -- 5.00690 5.05604 5.11898 5.15958 5.17666 Alpha virt. eigenvalues -- 5.19735 5.39735 5.59518 5.87997 23.73435 Alpha virt. eigenvalues -- 23.97117 24.01331 24.08166 35.58935 35.59005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902148 0.520708 -0.016897 -0.056406 0.063032 0.287794 2 C 0.520708 4.902148 0.287794 0.063032 -0.056406 -0.016897 3 C -0.016897 0.287794 5.313594 0.228116 0.085402 -0.261086 4 N -0.056406 0.063032 0.228116 6.594882 0.304104 0.085402 5 N 0.063032 -0.056406 0.085402 0.304104 6.594882 0.228116 6 C 0.287794 -0.016897 -0.261086 0.085402 0.228116 5.313594 7 H -0.092162 0.016065 -0.004833 0.006049 -0.075368 0.466807 8 H 0.016065 -0.092162 0.466807 -0.075368 0.006049 -0.004833 9 H -0.040729 0.402302 -0.028717 0.001805 -0.000503 0.004722 10 H 0.402302 -0.040729 0.004722 -0.000503 0.001805 -0.028717 7 8 9 10 1 C -0.092162 0.016065 -0.040729 0.402302 2 C 0.016065 -0.092162 0.402302 -0.040729 3 C -0.004833 0.466807 -0.028717 0.004722 4 N 0.006049 -0.075368 0.001805 -0.000503 5 N -0.075368 0.006049 -0.000503 0.001805 6 C 0.466807 -0.004833 0.004722 -0.028717 7 H 0.576558 0.000143 -0.000382 -0.002631 8 H 0.000143 0.576558 -0.002631 -0.000382 9 H -0.000382 -0.002631 0.567711 -0.005694 10 H -0.002631 -0.000382 -0.005694 0.567711 Mulliken charges: 1 1 C 0.014144 2 C 0.014144 3 C -0.074900 4 N -0.151114 5 N -0.151114 6 C -0.074900 7 H 0.109754 8 H 0.109754 9 H 0.102116 10 H 0.102116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116260 2 C 0.116260 3 C 0.034854 4 N -0.151114 5 N -0.151114 6 C 0.034854 APT charges: 1 1 C -0.001670 2 C -0.001670 3 C 0.115365 4 N -0.196104 5 N -0.196104 6 C 0.115365 7 H 0.035671 8 H 0.035671 9 H 0.046738 10 H 0.046738 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045068 2 C 0.045068 3 C 0.151037 4 N -0.196104 5 N -0.196104 6 C 0.151037 Electronic spatial extent (au): = 413.5978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3113 Tot= 4.3113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4413 YY= -29.8490 ZZ= -38.3593 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5581 YY= 5.0342 ZZ= -3.4761 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9457 XYY= -0.0000 XXY= 0.0000 XXZ= -1.5950 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.2912 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1242 YYYY= -230.2173 ZZZZ= -272.8321 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3675 XXZZ= -53.7597 YYZZ= -90.3992 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083607678301D+02 E-N=-1.031838111847D+03 KE= 2.633292692387D+02 Exact polarizability: 35.784 -0.000 69.929 -0.000 -0.000 66.283 Approx polarizability: 54.501 -0.000 115.484 -0.000 0.000 113.923 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 0.000135324 0.000863781 2 6 0.000000000 -0.000135324 0.000863781 3 6 -0.000000000 0.000493615 -0.002093968 4 7 0.000000000 -0.001677508 0.000381046 5 7 0.000000000 0.001677508 0.000381046 6 6 0.000000000 -0.000493615 -0.002093968 7 1 -0.000000000 -0.000117786 0.000737521 8 1 -0.000000000 0.000117786 0.000737521 9 1 0.000000000 -0.000042311 0.000111619 10 1 0.000000000 0.000042311 0.000111619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093968 RMS 0.000771323 NDeriv= 24 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) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3613049895 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 0.000240 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365257462 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88917310D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.23D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.78D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.73D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.67D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.98D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.65D-09 1.51D-05. 11 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.56D-12 6.08D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.35D-15 Solved reduced A of dimension 192 with 33 vectors. Isotropic polarizability for W= 0.000000 57.35 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 -- -14.35401 -14.35375 -10.22530 -10.22526 -10.21416 Alpha occ. eigenvalues -- -10.21353 -1.02876 -0.83919 -0.83792 -0.67439 Alpha occ. eigenvalues -- -0.66961 -0.54773 -0.52792 -0.49067 -0.44074 Alpha occ. eigenvalues -- -0.44016 -0.42621 -0.32366 -0.32086 -0.30602 Alpha occ. eigenvalues -- -0.24647 Alpha virt. eigenvalues -- -0.06664 -0.04587 -0.00643 0.01440 0.02933 Alpha virt. eigenvalues -- 0.04699 0.04983 0.05190 0.07558 0.07830 Alpha virt. eigenvalues -- 0.09302 0.09446 0.09797 0.10968 0.12896 Alpha virt. eigenvalues -- 0.14574 0.14788 0.15717 0.16009 0.18195 Alpha virt. eigenvalues -- 0.18893 0.19122 0.19199 0.20441 0.21678 Alpha virt. eigenvalues -- 0.22612 0.25016 0.25553 0.27251 0.28167 Alpha virt. eigenvalues -- 0.29183 0.30401 0.30968 0.32691 0.37680 Alpha virt. eigenvalues -- 0.44134 0.45286 0.45594 0.45815 0.50057 Alpha virt. eigenvalues -- 0.50599 0.53001 0.54423 0.54684 0.54936 Alpha virt. eigenvalues -- 0.59435 0.59450 0.60122 0.60632 0.65358 Alpha virt. eigenvalues -- 0.67645 0.69168 0.71338 0.75914 0.76762 Alpha virt. eigenvalues -- 0.77827 0.77873 0.79821 0.79832 0.81323 Alpha virt. eigenvalues -- 0.81945 0.83069 0.83422 0.85536 0.89360 Alpha virt. eigenvalues -- 0.92979 0.95510 0.97603 1.00184 1.02107 Alpha virt. eigenvalues -- 1.09684 1.13310 1.15771 1.21806 1.22838 Alpha virt. eigenvalues -- 1.27144 1.29874 1.31048 1.33771 1.35960 Alpha virt. eigenvalues -- 1.36324 1.40013 1.44183 1.44928 1.46231 Alpha virt. eigenvalues -- 1.51538 1.59153 1.64491 1.65502 1.66847 Alpha virt. eigenvalues -- 1.72621 1.78053 1.82434 1.92760 1.93649 Alpha virt. eigenvalues -- 1.96722 2.05251 2.15189 2.17509 2.22753 Alpha virt. eigenvalues -- 2.23646 2.40370 2.51322 2.61182 2.61314 Alpha virt. eigenvalues -- 2.62078 2.66997 2.70660 2.72261 2.79280 Alpha virt. eigenvalues -- 2.79350 2.80296 2.82785 2.95892 3.03213 Alpha virt. eigenvalues -- 3.08439 3.10123 3.10649 3.20025 3.21941 Alpha virt. eigenvalues -- 3.23195 3.25229 3.31170 3.36943 3.38130 Alpha virt. eigenvalues -- 3.43784 3.44508 3.47910 3.52298 3.55138 Alpha virt. eigenvalues -- 3.55942 3.60827 3.62665 3.63023 3.71745 Alpha virt. eigenvalues -- 3.77396 3.80240 3.83282 3.87953 3.88063 Alpha virt. eigenvalues -- 3.97285 3.99530 4.01163 4.41870 4.49467 Alpha virt. eigenvalues -- 4.55840 4.66157 4.84444 4.94676 4.98414 Alpha virt. eigenvalues -- 5.00862 5.05661 5.11534 5.15919 5.17546 Alpha virt. eigenvalues -- 5.19726 5.40039 5.59834 5.89131 23.73628 Alpha virt. eigenvalues -- 23.96379 24.01423 24.07810 35.59064 35.59296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899104 0.520195 -0.015273 -0.056013 0.063000 0.289693 2 C 0.520195 4.899104 0.289693 0.063000 -0.056013 -0.015273 3 C -0.015273 0.289693 5.312312 0.226940 0.086541 -0.262697 4 N -0.056013 0.063000 0.226940 6.595973 0.301685 0.086541 5 N 0.063000 -0.056013 0.086541 0.301685 6.595973 0.226940 6 C 0.289693 -0.015273 -0.262697 0.086541 0.226940 5.312312 7 H -0.092561 0.016207 -0.004966 0.005934 -0.074849 0.466762 8 H 0.016207 -0.092561 0.466762 -0.074849 0.005934 -0.004966 9 H -0.040423 0.402209 -0.028828 0.001786 -0.000540 0.004660 10 H 0.402209 -0.040423 0.004660 -0.000540 0.001786 -0.028828 7 8 9 10 1 C -0.092561 0.016207 -0.040423 0.402209 2 C 0.016207 -0.092561 0.402209 -0.040423 3 C -0.004966 0.466762 -0.028828 0.004660 4 N 0.005934 -0.074849 0.001786 -0.000540 5 N -0.074849 0.005934 -0.000540 0.001786 6 C 0.466762 -0.004966 0.004660 -0.028828 7 H 0.576656 0.000141 -0.000389 -0.002552 8 H 0.000141 0.576656 -0.002552 -0.000389 9 H -0.000389 -0.002552 0.567676 -0.005720 10 H -0.002552 -0.000389 -0.005720 0.567676 Mulliken charges: 1 1 C 0.013862 2 C 0.013862 3 C -0.075144 4 N -0.150456 5 N -0.150456 6 C -0.075144 7 H 0.109617 8 H 0.109617 9 H 0.102121 10 H 0.102121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115983 2 C 0.115983 3 C 0.034473 4 N -0.150456 5 N -0.150456 6 C 0.034473 APT charges: 1 1 C -0.002466 2 C -0.002466 3 C 0.117780 4 N -0.196930 5 N -0.196930 6 C 0.117780 7 H 0.035336 8 H 0.035336 9 H 0.046281 10 H 0.046281 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043815 2 C 0.043815 3 C 0.153115 4 N -0.196930 5 N -0.196930 6 C 0.153115 Electronic spatial extent (au): = 413.6712 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3142 Tot= 4.3142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4439 YY= -29.8354 ZZ= -38.3672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5617 YY= 5.0467 ZZ= -3.4850 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.8975 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6247 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3725 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1402 YYYY= -230.0676 ZZZZ= -272.9290 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.3749 XXZZ= -53.7869 YYZZ= -90.4796 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083613049895D+02 E-N=-1.031834080682D+03 KE= 2.633258055470D+02 Exact polarizability: 35.802 0.000 69.982 -0.000 0.000 66.279 Approx polarizability: 54.521 -0.000 115.559 -0.000 -0.000 113.817 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 -0.000129778 -0.000854787 2 6 0.000000000 0.000129778 -0.000854787 3 6 0.000000000 -0.000471029 0.002086307 4 7 -0.000000000 0.001686968 -0.000384384 5 7 0.000000000 -0.001686968 -0.000384384 6 6 -0.000000000 0.000471029 0.002086307 7 1 -0.000000000 0.000129325 -0.000736175 8 1 -0.000000000 -0.000129325 -0.000736175 9 1 -0.000000000 0.000042094 -0.000110961 10 1 0.000000000 -0.000042094 -0.000110961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086307 RMS 0.000769780 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3611284180 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000098 -0.000000 Rot= 1.000000 -0.000006 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365254916 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89247266D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35415 -14.35373 -10.22520 -10.22506 -10.21423 Alpha occ. eigenvalues -- -10.21348 -1.02815 -0.83927 -0.83803 -0.67468 Alpha occ. eigenvalues -- -0.66934 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42609 -0.32344 -0.32084 -0.30612 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06691 -0.04565 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15712 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29142 0.30366 0.30998 0.32664 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45265 0.45585 0.45815 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54414 0.54698 0.54940 Alpha virt. eigenvalues -- 0.59419 0.59486 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76779 Alpha virt. eigenvalues -- 0.77839 0.77858 0.79798 0.79826 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85550 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00173 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35994 Alpha virt. eigenvalues -- 1.36382 1.40023 1.44078 1.44940 1.46262 Alpha virt. eigenvalues -- 1.51605 1.59213 1.64565 1.65570 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77873 1.82435 1.92795 1.93629 Alpha virt. eigenvalues -- 1.96727 2.05156 2.15228 2.17529 2.22657 Alpha virt. eigenvalues -- 2.23674 2.40514 2.51294 2.61144 2.61314 Alpha virt. eigenvalues -- 2.62116 2.67021 2.70636 2.72210 2.79295 Alpha virt. eigenvalues -- 2.79408 2.80242 2.82951 2.95926 3.03309 Alpha virt. eigenvalues -- 3.08296 3.10099 3.10647 3.20109 3.21986 Alpha virt. eigenvalues -- 3.23263 3.25085 3.31201 3.36918 3.38152 Alpha virt. eigenvalues -- 3.43844 3.44499 3.47841 3.52457 3.55100 Alpha virt. eigenvalues -- 3.56007 3.60924 3.62745 3.62956 3.71673 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83294 3.88035 3.88139 Alpha virt. eigenvalues -- 3.97358 3.99459 4.01077 4.41991 4.49477 Alpha virt. eigenvalues -- 4.55922 4.66313 4.84468 4.94737 4.98479 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15940 5.17604 Alpha virt. eigenvalues -- 5.19730 5.39886 5.59680 5.88564 23.73531 Alpha virt. eigenvalues -- 23.96731 24.01389 24.07999 35.58975 35.59176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899706 0.520449 -0.014124 -0.056884 0.063644 0.287381 2 C 0.520449 4.901556 0.290085 0.062385 -0.055540 -0.018030 3 C -0.014124 0.290085 5.309522 0.228708 0.085132 -0.261907 4 N -0.056884 0.062385 0.228708 6.594330 0.302893 0.086826 5 N 0.063644 -0.055540 0.085132 0.302893 6.596517 0.226349 6 C 0.287381 -0.018030 -0.261907 0.086826 0.226349 5.316405 7 H -0.091946 0.015962 -0.004794 0.006024 -0.074918 0.466568 8 H 0.016313 -0.092777 0.467000 -0.075293 0.005958 -0.005006 9 H -0.040143 0.402394 -0.029152 0.001782 -0.000517 0.004761 10 H 0.402109 -0.041008 0.004622 -0.000526 0.001808 -0.028389 7 8 9 10 1 C -0.091946 0.016313 -0.040143 0.402109 2 C 0.015962 -0.092777 0.402394 -0.041008 3 C -0.004794 0.467000 -0.029152 0.004622 4 N 0.006024 -0.075293 0.001782 -0.000526 5 N -0.074918 0.005958 -0.000517 0.001808 6 C 0.466568 -0.005006 0.004761 -0.028389 7 H 0.576225 0.000142 -0.000380 -0.002681 8 H 0.000142 0.576993 -0.002501 -0.000392 9 H -0.000380 -0.002501 0.567041 -0.005707 10 H -0.002681 -0.000392 -0.005707 0.568346 Mulliken charges: 1 1 C 0.013496 2 C 0.014524 3 C -0.075092 4 N -0.150245 5 N -0.151326 6 C -0.074958 7 H 0.109799 8 H 0.109563 9 H 0.102422 10 H 0.101818 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115314 2 C 0.116945 3 C 0.034471 4 N -0.150245 5 N -0.151326 6 C 0.034840 APT charges: 1 1 C -0.001637 2 C -0.002498 3 C 0.117563 4 N -0.197655 5 N -0.195382 6 C 0.115592 7 H 0.035983 8 H 0.035015 9 H 0.046947 10 H 0.046072 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044435 2 C 0.044450 3 C 0.152578 4 N -0.197655 5 N -0.195382 6 C 0.151574 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0030 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8422 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= 0.0180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= 0.0180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0013 ZZZ= 19.9215 XYY= -0.0000 XXY= -0.0043 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0220 YYZ= 5.3318 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1411 ZZZZ= -272.8807 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.1329 ZZZX= 0.0000 ZZZY= 0.0460 XXYY= -54.3711 XXZZ= -53.7734 YYZZ= -90.4396 XXYZ= -0.0063 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083611284180D+02 E-N=-1.031836316835D+03 KE= 2.633275861614D+02 Exact polarizability: 35.793 -0.000 69.955 -0.000 0.045 66.281 Approx polarizability: 54.511 0.000 115.520 -0.000 0.140 113.873 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 0.000888227 0.002231768 2 6 -0.000000000 0.000877258 -0.002208069 3 6 0.000000000 -0.000146616 0.003109342 4 7 -0.000000000 -0.000322524 -0.001395910 5 7 0.000000000 -0.000313447 0.001382860 6 6 -0.000000000 -0.000173210 -0.003118197 7 1 -0.000000000 -0.000086247 0.000382625 8 1 -0.000000000 -0.000090713 -0.000382982 9 1 -0.000000000 -0.000316738 0.000040811 10 1 0.000000000 -0.000315992 -0.000042248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118197 RMS 0.001086785 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3611284180 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000098 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365254916 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89247268D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.59D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.61D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.55D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35415 -14.35373 -10.22520 -10.22506 -10.21423 Alpha occ. eigenvalues -- -10.21348 -1.02815 -0.83927 -0.83803 -0.67468 Alpha occ. eigenvalues -- -0.66934 -0.54783 -0.52774 -0.49043 -0.44114 Alpha occ. eigenvalues -- -0.43998 -0.42609 -0.32344 -0.32084 -0.30612 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06691 -0.04565 -0.00644 0.01445 0.02934 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07831 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15712 0.15998 0.18219 Alpha virt. eigenvalues -- 0.18909 0.19124 0.19185 0.20436 0.21668 Alpha virt. eigenvalues -- 0.22619 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29142 0.30366 0.30998 0.32664 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45265 0.45585 0.45815 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54414 0.54698 0.54940 Alpha virt. eigenvalues -- 0.59419 0.59486 0.60122 0.60628 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69165 0.71367 0.75908 0.76779 Alpha virt. eigenvalues -- 0.77839 0.77858 0.79798 0.79826 0.81306 Alpha virt. eigenvalues -- 0.81959 0.83114 0.83429 0.85550 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00173 1.02179 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21830 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35994 Alpha virt. eigenvalues -- 1.36382 1.40023 1.44078 1.44940 1.46262 Alpha virt. eigenvalues -- 1.51605 1.59213 1.64565 1.65570 1.66774 Alpha virt. eigenvalues -- 1.72615 1.77873 1.82435 1.92795 1.93629 Alpha virt. eigenvalues -- 1.96727 2.05156 2.15228 2.17529 2.22657 Alpha virt. eigenvalues -- 2.23674 2.40514 2.51294 2.61144 2.61314 Alpha virt. eigenvalues -- 2.62116 2.67021 2.70636 2.72210 2.79295 Alpha virt. eigenvalues -- 2.79408 2.80242 2.82951 2.95926 3.03309 Alpha virt. eigenvalues -- 3.08296 3.10099 3.10647 3.20109 3.21986 Alpha virt. eigenvalues -- 3.23263 3.25085 3.31201 3.36918 3.38152 Alpha virt. eigenvalues -- 3.43844 3.44499 3.47841 3.52457 3.55100 Alpha virt. eigenvalues -- 3.56007 3.60924 3.62745 3.62956 3.71673 Alpha virt. eigenvalues -- 3.77394 3.80238 3.83294 3.88035 3.88139 Alpha virt. eigenvalues -- 3.97358 3.99459 4.01077 4.41991 4.49477 Alpha virt. eigenvalues -- 4.55922 4.66313 4.84468 4.94737 4.98479 Alpha virt. eigenvalues -- 5.00776 5.05632 5.11718 5.15940 5.17604 Alpha virt. eigenvalues -- 5.19730 5.39886 5.59680 5.88564 23.73531 Alpha virt. eigenvalues -- 23.96731 24.01389 24.07999 35.58975 35.59176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901556 0.520449 -0.018030 -0.055540 0.062385 0.290085 2 C 0.520449 4.899706 0.287381 0.063644 -0.056884 -0.014124 3 C -0.018030 0.287381 5.316405 0.226349 0.086826 -0.261907 4 N -0.055540 0.063644 0.226349 6.596517 0.302893 0.085132 5 N 0.062385 -0.056884 0.086826 0.302893 6.594330 0.228708 6 C 0.290085 -0.014124 -0.261907 0.085132 0.228708 5.309522 7 H -0.092777 0.016313 -0.005006 0.005958 -0.075293 0.467000 8 H 0.015962 -0.091946 0.466568 -0.074918 0.006024 -0.004794 9 H -0.041008 0.402109 -0.028389 0.001808 -0.000526 0.004622 10 H 0.402394 -0.040143 0.004761 -0.000517 0.001782 -0.029152 7 8 9 10 1 C -0.092777 0.015962 -0.041008 0.402394 2 C 0.016313 -0.091946 0.402109 -0.040143 3 C -0.005006 0.466568 -0.028389 0.004761 4 N 0.005958 -0.074918 0.001808 -0.000517 5 N -0.075293 0.006024 -0.000526 0.001782 6 C 0.467000 -0.004794 0.004622 -0.029152 7 H 0.576993 0.000142 -0.000392 -0.002501 8 H 0.000142 0.576225 -0.002681 -0.000380 9 H -0.000392 -0.002681 0.568346 -0.005707 10 H -0.002501 -0.000380 -0.005707 0.567041 Mulliken charges: 1 1 C 0.014524 2 C 0.013496 3 C -0.074958 4 N -0.151326 5 N -0.150245 6 C -0.075092 7 H 0.109563 8 H 0.109799 9 H 0.101818 10 H 0.102422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116945 2 C 0.115314 3 C 0.034840 4 N -0.151326 5 N -0.150245 6 C 0.034471 APT charges: 1 1 C -0.002498 2 C -0.001637 3 C 0.115592 4 N -0.195382 5 N -0.197655 6 C 0.117563 7 H 0.035015 8 H 0.035983 9 H 0.046072 10 H 0.046947 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044450 2 C 0.044435 3 C 0.151574 4 N -0.195382 5 N -0.197655 6 C 0.152578 Electronic spatial extent (au): = 413.6344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0030 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8422 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= -0.0180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= 5.0405 ZZ= -3.4806 XY= 0.0000 XZ= 0.0000 YZ= -0.0180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0013 ZZZ= 19.9215 XYY= -0.0000 XXY= 0.0043 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0220 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1322 YYYY= -230.1411 ZZZZ= -272.8807 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1329 ZZZX= 0.0000 ZZZY= -0.0460 XXYY= -54.3711 XXZZ= -53.7734 YYZZ= -90.4396 XXYZ= 0.0063 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083611284180D+02 E-N=-1.031836316835D+03 KE= 2.633275861614D+02 Exact polarizability: 35.793 -0.000 69.955 0.000 -0.045 66.281 Approx polarizability: 54.511 -0.000 115.520 -0.000 -0.140 113.873 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 -0.000877258 -0.002208069 2 6 0.000000000 -0.000888227 0.002231768 3 6 -0.000000000 0.000173210 -0.003118197 4 7 0.000000000 0.000313447 0.001382860 5 7 0.000000000 0.000322524 -0.001395910 6 6 0.000000000 0.000146616 0.003109342 7 1 -0.000000000 0.000090713 -0.000382982 8 1 -0.000000000 0.000086247 0.000382625 9 1 -0.000000000 0.000315992 -0.000042248 10 1 0.000000000 0.000316738 0.000040811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118197 RMS 0.001086785 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3625195279 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000000 -0.000130 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365254732 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89157845D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.23D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.70D-01 1.07D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.67D-04 6.68D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.95D-06 4.18D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.53D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.54D-12 6.08D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.54D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35402 -14.35376 -10.22531 -10.22528 -10.21398 Alpha occ. eigenvalues -- -10.21334 -1.02818 -0.83873 -0.83849 -0.67429 Alpha occ. eigenvalues -- -0.66964 -0.54790 -0.52759 -0.49046 -0.44062 Alpha occ. eigenvalues -- -0.43993 -0.42680 -0.32371 -0.32123 -0.30574 Alpha occ. eigenvalues -- -0.24651 Alpha virt. eigenvalues -- -0.06641 -0.04612 -0.00642 0.01445 0.02937 Alpha virt. eigenvalues -- 0.04693 0.04982 0.05188 0.07563 0.07833 Alpha virt. eigenvalues -- 0.09316 0.09447 0.09793 0.10965 0.12893 Alpha virt. eigenvalues -- 0.14582 0.14799 0.15724 0.15990 0.18237 Alpha virt. eigenvalues -- 0.18901 0.19117 0.19183 0.20427 0.21675 Alpha virt. eigenvalues -- 0.22646 0.25017 0.25547 0.27276 0.28156 Alpha virt. eigenvalues -- 0.29241 0.30297 0.30950 0.32687 0.37711 Alpha virt. eigenvalues -- 0.44173 0.45221 0.45586 0.45806 0.49980 Alpha virt. eigenvalues -- 0.50595 0.52994 0.54420 0.54693 0.54929 Alpha virt. eigenvalues -- 0.59412 0.59496 0.60130 0.60624 0.65368 Alpha virt. eigenvalues -- 0.67696 0.69174 0.71413 0.75933 0.76768 Alpha virt. eigenvalues -- 0.77854 0.77873 0.79776 0.79800 0.81284 Alpha virt. eigenvalues -- 0.81979 0.83113 0.83433 0.85545 0.89391 Alpha virt. eigenvalues -- 0.92988 0.95531 0.97592 1.00215 1.02180 Alpha virt. eigenvalues -- 1.09657 1.13262 1.15775 1.21828 1.22763 Alpha virt. eigenvalues -- 1.27203 1.29890 1.31143 1.33663 1.35979 Alpha virt. eigenvalues -- 1.36386 1.39980 1.43992 1.44951 1.46217 Alpha virt. eigenvalues -- 1.51720 1.59220 1.64551 1.65616 1.66711 Alpha virt. eigenvalues -- 1.72568 1.77760 1.82473 1.92890 1.93572 Alpha virt. eigenvalues -- 1.96728 2.05057 2.15261 2.17705 2.22682 Alpha virt. eigenvalues -- 2.23670 2.40427 2.51386 2.61139 2.61160 Alpha virt. eigenvalues -- 2.62231 2.66999 2.70707 2.72146 2.79331 Alpha virt. eigenvalues -- 2.79415 2.80254 2.82893 2.95953 3.03311 Alpha virt. eigenvalues -- 3.08308 3.10227 3.10522 3.20000 3.21939 Alpha virt. eigenvalues -- 3.23259 3.25218 3.31110 3.36952 3.38231 Alpha virt. eigenvalues -- 3.44001 3.44611 3.47784 3.52323 3.55238 Alpha virt. eigenvalues -- 3.56060 3.60868 3.62760 3.62944 3.71540 Alpha virt. eigenvalues -- 3.77567 3.80203 3.83242 3.87972 3.88178 Alpha virt. eigenvalues -- 3.97523 3.99470 4.01100 4.41951 4.49668 Alpha virt. eigenvalues -- 4.55955 4.66139 4.84424 4.94675 4.98593 Alpha virt. eigenvalues -- 5.00819 5.05629 5.11561 5.15934 5.17508 Alpha virt. eigenvalues -- 5.19821 5.39728 5.59661 5.88679 23.73457 Alpha virt. eigenvalues -- 23.96415 24.02113 24.07803 35.58912 35.59166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900156 0.521719 -0.016753 -0.056189 0.062787 0.288675 2 C 0.521719 4.900156 0.288675 0.062787 -0.056189 -0.016753 3 C -0.016753 0.288675 5.314924 0.227404 0.086179 -0.263091 4 N -0.056189 0.062787 0.227404 6.594967 0.303509 0.086179 5 N 0.062787 -0.056189 0.086179 0.303509 6.594967 0.227404 6 C 0.288675 -0.016753 -0.263091 0.086179 0.227404 5.314924 7 H -0.091890 0.016217 -0.004888 0.005925 -0.074812 0.466311 8 H 0.016217 -0.091890 0.466311 -0.074812 0.005925 -0.004888 9 H -0.040361 0.402034 -0.028990 0.001825 -0.000536 0.004704 10 H 0.402034 -0.040361 0.004704 -0.000536 0.001825 -0.028990 7 8 9 10 1 C -0.091890 0.016217 -0.040361 0.402034 2 C 0.016217 -0.091890 0.402034 -0.040361 3 C -0.004888 0.466311 -0.028990 0.004704 4 N 0.005925 -0.074812 0.001825 -0.000536 5 N -0.074812 0.005925 -0.000536 0.001825 6 C 0.466311 -0.004888 0.004704 -0.028990 7 H 0.575906 0.000140 -0.000384 -0.002567 8 H 0.000140 0.575906 -0.002567 -0.000384 9 H -0.000384 -0.002567 0.568178 -0.005792 10 H -0.002567 -0.000384 -0.005792 0.568178 Mulliken charges: 1 1 C 0.013605 2 C 0.013605 3 C -0.074476 4 N -0.151059 5 N -0.151059 6 C -0.074476 7 H 0.110041 8 H 0.110041 9 H 0.101889 10 H 0.101889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115494 2 C 0.115494 3 C 0.035565 4 N -0.151059 5 N -0.151059 6 C 0.035565 APT charges: 1 1 C -0.001571 2 C -0.001571 3 C 0.115726 4 N -0.196484 5 N -0.196484 6 C 0.115726 7 H 0.036094 8 H 0.036094 9 H 0.046235 10 H 0.046235 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044664 2 C 0.044664 3 C 0.151820 4 N -0.196484 5 N -0.196484 6 C 0.151820 Electronic spatial extent (au): = 413.6271 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3095 Tot= 4.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4423 YY= -29.8173 ZZ= -38.3862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5604 YY= 5.0647 ZZ= -3.5043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.8833 XYY= -0.0000 XXY= 0.0000 XXZ= -1.5994 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1306 YYYY= -229.9008 ZZZZ= -273.1300 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.3718 XXZZ= -53.7716 YYZZ= -90.4286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083625195279D+02 E-N=-1.031840052760D+03 KE= 2.633278714885D+02 Exact polarizability: 35.792 -0.000 69.983 -0.000 -0.000 66.251 Approx polarizability: 54.509 -0.000 115.582 -0.000 -0.000 113.752 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 -0.003678147 -0.000711887 2 6 0.000000000 0.003678147 -0.000711887 3 6 -0.000000000 -0.001317406 -0.000512749 4 7 -0.000000000 0.001311150 0.000683628 5 7 0.000000000 -0.001311150 0.000683628 6 6 -0.000000000 0.001317406 -0.000512749 7 1 -0.000000000 0.000096914 0.000216032 8 1 -0.000000000 -0.000096914 0.000216032 9 1 0.000000000 -0.000271970 0.000324976 10 1 0.000000000 0.000271970 0.000324976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678147 RMS 0.001109238 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3597343272 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000000 0.000130 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365254824 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88625575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.25D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.72D-01 1.09D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.86D-04 6.50D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.99D-06 4.24D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.70D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.56D-12 6.04D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.52D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.85D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35412 -14.35386 -10.22499 -10.22496 -10.21436 Alpha occ. eigenvalues -- -10.21375 -1.02813 -0.83969 -0.83769 -0.67502 Alpha occ. eigenvalues -- -0.66909 -0.54776 -0.52789 -0.49041 -0.44165 Alpha occ. eigenvalues -- -0.44003 -0.42540 -0.32317 -0.32044 -0.30653 Alpha occ. eigenvalues -- -0.24731 Alpha virt. eigenvalues -- -0.06737 -0.04522 -0.00646 0.01444 0.02930 Alpha virt. eigenvalues -- 0.04696 0.04981 0.05203 0.07549 0.07828 Alpha virt. eigenvalues -- 0.09308 0.09450 0.09794 0.10974 0.12891 Alpha virt. eigenvalues -- 0.14567 0.14786 0.15702 0.16005 0.18202 Alpha virt. eigenvalues -- 0.18916 0.19132 0.19187 0.20444 0.21661 Alpha virt. eigenvalues -- 0.22593 0.25043 0.25550 0.27286 0.28164 Alpha virt. eigenvalues -- 0.29053 0.30423 0.31048 0.32639 0.37664 Alpha virt. eigenvalues -- 0.44194 0.45311 0.45585 0.45823 0.50002 Alpha virt. eigenvalues -- 0.50589 0.52978 0.54444 0.54666 0.54951 Alpha virt. eigenvalues -- 0.59404 0.59499 0.60114 0.60632 0.65367 Alpha virt. eigenvalues -- 0.67643 0.69156 0.71323 0.75882 0.76789 Alpha virt. eigenvalues -- 0.77816 0.77851 0.79820 0.79852 0.81327 Alpha virt. eigenvalues -- 0.81938 0.83114 0.83426 0.85554 0.89367 Alpha virt. eigenvalues -- 0.92969 0.95530 0.97634 1.00131 1.02180 Alpha virt. eigenvalues -- 1.09715 1.13323 1.15751 1.21832 1.22859 Alpha virt. eigenvalues -- 1.27088 1.29957 1.31021 1.33688 1.36014 Alpha virt. eigenvalues -- 1.36372 1.40066 1.44168 1.44946 1.46284 Alpha virt. eigenvalues -- 1.51490 1.59207 1.64580 1.65523 1.66838 Alpha virt. eigenvalues -- 1.72662 1.77989 1.82396 1.92706 1.93675 Alpha virt. eigenvalues -- 1.96727 2.05257 2.15194 2.17353 2.22633 Alpha virt. eigenvalues -- 2.23676 2.40602 2.51194 2.61305 2.61333 Alpha virt. eigenvalues -- 2.61985 2.67043 2.70563 2.72274 2.79263 Alpha virt. eigenvalues -- 2.79397 2.80237 2.83004 2.95900 3.03311 Alpha virt. eigenvalues -- 3.08277 3.09966 3.10781 3.20206 3.22065 Alpha virt. eigenvalues -- 3.23250 3.24946 3.31295 3.36883 3.38076 Alpha virt. eigenvalues -- 3.43728 3.44352 3.47895 3.52609 3.54959 Alpha virt. eigenvalues -- 3.55931 3.60993 3.62551 3.63141 3.71809 Alpha virt. eigenvalues -- 3.77219 3.80273 3.83345 3.88003 3.88191 Alpha virt. eigenvalues -- 3.97205 3.99449 4.01043 4.42037 4.49283 Alpha virt. eigenvalues -- 4.55884 4.66482 4.84513 4.94798 4.98372 Alpha virt. eigenvalues -- 5.00734 5.05635 5.11873 5.15944 5.17703 Alpha virt. eigenvalues -- 5.19638 5.40048 5.59692 5.88450 23.73607 Alpha virt. eigenvalues -- 23.97077 24.00653 24.08174 35.59064 35.59160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901060 0.519172 -0.015423 -0.056232 0.063239 0.288871 2 C 0.519172 4.901060 0.288871 0.063239 -0.056232 -0.015423 3 C -0.015423 0.288871 5.310907 0.227662 0.085772 -0.260699 4 N -0.056232 0.063239 0.227662 6.595885 0.302279 0.085772 5 N 0.063239 -0.056232 0.085772 0.302279 6.595885 0.227662 6 C 0.288871 -0.015423 -0.260699 0.085772 0.227662 5.310907 7 H -0.092835 0.016056 -0.004911 0.006057 -0.075399 0.467261 8 H 0.016056 -0.092835 0.467261 -0.075399 0.006057 -0.004911 9 H -0.040784 0.402468 -0.028555 0.001765 -0.000506 0.004677 10 H 0.402468 -0.040784 0.004677 -0.000506 0.001765 -0.028555 7 8 9 10 1 C -0.092835 0.016056 -0.040784 0.402468 2 C 0.016056 -0.092835 0.402468 -0.040784 3 C -0.004911 0.467261 -0.028555 0.004677 4 N 0.006057 -0.075399 0.001765 -0.000506 5 N -0.075399 0.006057 -0.000506 0.001765 6 C 0.467261 -0.004911 0.004677 -0.028555 7 H 0.577310 0.000144 -0.000388 -0.002616 8 H 0.000144 0.577310 -0.002616 -0.000388 9 H -0.000388 -0.002616 0.567210 -0.005622 10 H -0.002616 -0.000388 -0.005622 0.567210 Mulliken charges: 1 1 C 0.014409 2 C 0.014409 3 C -0.075560 4 N -0.150522 5 N -0.150522 6 C -0.075560 7 H 0.109322 8 H 0.109322 9 H 0.102352 10 H 0.102352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116761 2 C 0.116761 3 C 0.033761 4 N -0.150522 5 N -0.150522 6 C 0.033761 APT charges: 1 1 C -0.002558 2 C -0.002558 3 C 0.117407 4 N -0.196542 5 N -0.196542 6 C 0.117407 7 H 0.034905 8 H 0.034905 9 H 0.046787 10 H 0.046787 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044229 2 C 0.044229 3 C 0.152312 4 N -0.196542 5 N -0.196542 6 C 0.152312 Electronic spatial extent (au): = 413.6416 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3160 Tot= 4.3160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4428 YY= -29.8669 ZZ= -38.3404 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5594 YY= 5.0164 ZZ= -3.4570 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9600 XYY= -0.0000 XXY= -0.0000 XXZ= -1.6202 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3318 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1337 YYYY= -230.3798 ZZZZ= -272.6309 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.3703 XXZZ= -53.7751 YYZZ= -90.4512 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083597343272D+02 E-N=-1.031832568156D+03 KE= 2.633272998648D+02 Exact polarizability: 35.794 -0.000 69.928 -0.000 -0.000 66.310 Approx polarizability: 54.513 -0.000 115.465 -0.000 0.000 113.986 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 0.003625410 0.000722705 2 6 0.000000000 -0.003625410 0.000722705 3 6 -0.000000000 0.001322075 0.000513293 4 7 -0.000000000 -0.001308229 -0.000689299 5 7 0.000000000 0.001308229 -0.000689299 6 6 -0.000000000 -0.001322075 0.000513293 7 1 -0.000000000 -0.000097222 -0.000217326 8 1 -0.000000000 0.000097222 -0.000217326 9 1 -0.000000000 0.000268594 -0.000329372 10 1 0.000000000 -0.000268594 -0.000329372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625410 RMS 0.001098519 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3613889197 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000166 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365204652 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89366828D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.57D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.62D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.58D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.54D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22567 -10.22459 -10.21433 Alpha occ. eigenvalues -- -10.21339 -1.02816 -0.83921 -0.83809 -0.67469 Alpha occ. eigenvalues -- -0.66934 -0.54786 -0.52774 -0.49042 -0.44118 Alpha occ. eigenvalues -- -0.43998 -0.42607 -0.32344 -0.32083 -0.30614 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01444 0.02933 Alpha virt. eigenvalues -- 0.04693 0.04981 0.05196 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15712 0.15997 0.18213 Alpha virt. eigenvalues -- 0.18911 0.19124 0.19185 0.20439 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32664 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45265 0.45585 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54424 0.54686 0.54940 Alpha virt. eigenvalues -- 0.59425 0.59475 0.60122 0.60634 0.65367 Alpha virt. eigenvalues -- 0.67668 0.69166 0.71366 0.75906 0.76778 Alpha virt. eigenvalues -- 0.77816 0.77882 0.79793 0.79830 0.81303 Alpha virt. eigenvalues -- 0.81959 0.83119 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00174 1.02181 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33676 1.35991 Alpha virt. eigenvalues -- 1.36384 1.40022 1.44079 1.44948 1.46251 Alpha virt. eigenvalues -- 1.51603 1.59212 1.64564 1.65569 1.66773 Alpha virt. eigenvalues -- 1.72615 1.77869 1.82433 1.92729 1.93700 Alpha virt. eigenvalues -- 1.96726 2.05156 2.15230 2.17523 2.22652 Alpha virt. eigenvalues -- 2.23675 2.40510 2.51270 2.61193 2.61300 Alpha virt. eigenvalues -- 2.62108 2.67020 2.70643 2.72226 2.79238 Alpha virt. eigenvalues -- 2.79464 2.80222 2.82965 2.95926 3.03309 Alpha virt. eigenvalues -- 3.08300 3.10098 3.10649 3.20102 3.21991 Alpha virt. eigenvalues -- 3.23248 3.25080 3.31202 3.36919 3.38155 Alpha virt. eigenvalues -- 3.43857 3.44487 3.47837 3.52466 3.55098 Alpha virt. eigenvalues -- 3.55999 3.60915 3.62740 3.62959 3.71673 Alpha virt. eigenvalues -- 3.77381 3.80238 3.83230 3.88020 3.88212 Alpha virt. eigenvalues -- 3.97395 3.99459 4.01078 4.42000 4.49480 Alpha virt. eigenvalues -- 4.55923 4.66316 4.84468 4.94737 4.98483 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11718 5.15939 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59678 5.88563 23.73532 Alpha virt. eigenvalues -- 23.96738 24.01394 24.07993 35.59023 35.59126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898608 0.520475 -0.015452 -0.056466 0.063071 0.290074 2 C 0.520475 4.902495 0.287519 0.062930 -0.055930 -0.016730 3 C -0.015452 0.287519 5.314805 0.227930 0.085555 -0.261895 4 N -0.056466 0.062930 0.227930 6.594371 0.302895 0.086387 5 N 0.063071 -0.055930 0.085555 0.302895 6.596464 0.227147 6 C 0.290074 -0.016730 -0.261895 0.086387 0.227147 5.310961 7 H -0.091664 0.015763 -0.004707 0.005923 -0.074877 0.466782 8 H 0.016502 -0.093006 0.466738 -0.075323 0.006050 -0.005086 9 H -0.041120 0.403700 -0.029368 0.001819 -0.000523 0.004804 10 H 0.400787 -0.040013 0.004574 -0.000519 0.001770 -0.028167 7 8 9 10 1 C -0.091664 0.016502 -0.041120 0.400787 2 C 0.015763 -0.093006 0.403700 -0.040013 3 C -0.004707 0.466738 -0.029368 0.004574 4 N 0.005923 -0.075323 0.001819 -0.000519 5 N -0.074877 0.006050 -0.000523 0.001770 6 C 0.466782 -0.005086 0.004804 -0.028167 7 H 0.576667 0.000142 -0.000387 -0.002560 8 H 0.000142 0.576574 -0.002623 -0.000384 9 H -0.000387 -0.002623 0.567804 -0.005707 10 H -0.002560 -0.000384 -0.005707 0.567592 Mulliken charges: 1 1 C 0.015185 2 C 0.012798 3 C -0.075698 4 N -0.149947 5 N -0.151622 6 C -0.074278 7 H 0.108918 8 H 0.110417 9 H 0.101601 10 H 0.102626 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117811 2 C 0.114400 3 C 0.034718 4 N -0.149947 5 N -0.151622 6 C 0.034641 APT charges: 1 1 C 0.000764 2 C -0.004892 3 C 0.119999 4 N -0.198088 5 N -0.194946 6 C 0.113160 7 H 0.036762 8 H 0.034226 9 H 0.047554 10 H 0.045462 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046226 2 C 0.042662 3 C 0.154225 4 N -0.198088 5 N -0.194946 6 C 0.149922 Electronic spatial extent (au): = 413.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0040 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0404 ZZ= -3.4805 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0356 ZZZ= 19.9214 XYY= -0.0000 XXY= -0.0231 XXZ= -1.6098 XZZ= 0.0000 YZZ= -0.0177 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1321 YYYY= -230.1424 ZZZZ= -272.8805 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0378 ZZZX= -0.0000 ZZZY= 0.0428 XXYY= -54.3713 XXZZ= -53.7733 YYZZ= -90.4399 XXYZ= 0.0380 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.083613889197D+02 E-N=-1.031836791089D+03 KE= 2.633277455368D+02 Exact polarizability: 35.793 -0.000 69.957 -0.000 -0.086 66.281 Approx polarizability: 54.511 -0.000 115.523 0.000 -0.078 113.870 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 -0.001461047 0.002130134 2 6 0.000000000 -0.001492818 -0.002182547 3 6 -0.000000000 0.004128851 -0.000414418 4 7 -0.000000000 -0.000044340 0.000060579 5 7 0.000000000 -0.000045808 -0.000059343 6 6 0.000000000 0.004278244 0.000426157 7 1 -0.000000000 -0.004165452 -0.000342263 8 1 -0.000000000 -0.004019183 0.000330799 9 1 0.000000000 0.001426560 0.002234910 10 1 -0.000000000 0.001394992 -0.002184008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278244 RMS 0.001796819 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3613889197 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000166 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365204652 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89366828D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.57D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.20D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.62D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.58D-12 6.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.54D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22567 -10.22459 -10.21433 Alpha occ. eigenvalues -- -10.21339 -1.02816 -0.83921 -0.83809 -0.67469 Alpha occ. eigenvalues -- -0.66934 -0.54786 -0.52774 -0.49042 -0.44118 Alpha occ. eigenvalues -- -0.43998 -0.42607 -0.32344 -0.32083 -0.30614 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01444 0.02933 Alpha virt. eigenvalues -- 0.04693 0.04981 0.05196 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14574 0.14793 0.15712 0.15997 0.18213 Alpha virt. eigenvalues -- 0.18911 0.19124 0.19185 0.20439 0.21668 Alpha virt. eigenvalues -- 0.22620 0.25030 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32664 0.37687 Alpha virt. eigenvalues -- 0.44184 0.45265 0.45585 0.45815 0.49991 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54424 0.54686 0.54940 Alpha virt. eigenvalues -- 0.59425 0.59475 0.60122 0.60634 0.65367 Alpha virt. eigenvalues -- 0.67668 0.69166 0.71366 0.75906 0.76778 Alpha virt. eigenvalues -- 0.77816 0.77882 0.79793 0.79830 0.81303 Alpha virt. eigenvalues -- 0.81959 0.83119 0.83429 0.85549 0.89379 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00174 1.02181 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27145 1.29924 1.31082 1.33676 1.35991 Alpha virt. eigenvalues -- 1.36384 1.40022 1.44079 1.44948 1.46251 Alpha virt. eigenvalues -- 1.51603 1.59212 1.64564 1.65569 1.66773 Alpha virt. eigenvalues -- 1.72615 1.77869 1.82433 1.92729 1.93700 Alpha virt. eigenvalues -- 1.96726 2.05156 2.15230 2.17523 2.22652 Alpha virt. eigenvalues -- 2.23675 2.40510 2.51270 2.61193 2.61300 Alpha virt. eigenvalues -- 2.62108 2.67020 2.70643 2.72226 2.79238 Alpha virt. eigenvalues -- 2.79464 2.80222 2.82965 2.95926 3.03309 Alpha virt. eigenvalues -- 3.08300 3.10098 3.10649 3.20102 3.21991 Alpha virt. eigenvalues -- 3.23248 3.25080 3.31202 3.36919 3.38155 Alpha virt. eigenvalues -- 3.43857 3.44487 3.47837 3.52466 3.55098 Alpha virt. eigenvalues -- 3.55999 3.60915 3.62740 3.62959 3.71673 Alpha virt. eigenvalues -- 3.77381 3.80238 3.83230 3.88020 3.88212 Alpha virt. eigenvalues -- 3.97395 3.99459 4.01078 4.42000 4.49480 Alpha virt. eigenvalues -- 4.55923 4.66316 4.84468 4.94737 4.98483 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11718 5.15939 5.17604 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59678 5.88563 23.73532 Alpha virt. eigenvalues -- 23.96738 24.01394 24.07993 35.59023 35.59126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902495 0.520475 -0.016730 -0.055930 0.062930 0.287519 2 C 0.520475 4.898608 0.290074 0.063071 -0.056466 -0.015452 3 C -0.016730 0.290074 5.310961 0.227147 0.086387 -0.261895 4 N -0.055930 0.063071 0.227147 6.596464 0.302895 0.085555 5 N 0.062930 -0.056466 0.086387 0.302895 6.594371 0.227930 6 C 0.287519 -0.015452 -0.261895 0.085555 0.227930 5.314805 7 H -0.093006 0.016502 -0.005086 0.006050 -0.075323 0.466738 8 H 0.015763 -0.091664 0.466782 -0.074877 0.005923 -0.004707 9 H -0.040013 0.400787 -0.028167 0.001770 -0.000519 0.004574 10 H 0.403700 -0.041120 0.004804 -0.000523 0.001819 -0.029368 7 8 9 10 1 C -0.093006 0.015763 -0.040013 0.403700 2 C 0.016502 -0.091664 0.400787 -0.041120 3 C -0.005086 0.466782 -0.028167 0.004804 4 N 0.006050 -0.074877 0.001770 -0.000523 5 N -0.075323 0.005923 -0.000519 0.001819 6 C 0.466738 -0.004707 0.004574 -0.029368 7 H 0.576574 0.000142 -0.000384 -0.002623 8 H 0.000142 0.576667 -0.002560 -0.000387 9 H -0.000384 -0.002560 0.567592 -0.005707 10 H -0.002623 -0.000387 -0.005707 0.567804 Mulliken charges: 1 1 C 0.012798 2 C 0.015185 3 C -0.074278 4 N -0.151622 5 N -0.149947 6 C -0.075698 7 H 0.110417 8 H 0.108918 9 H 0.102626 10 H 0.101601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114400 2 C 0.117811 3 C 0.034641 4 N -0.151622 5 N -0.149947 6 C 0.034718 APT charges: 1 1 C -0.004892 2 C 0.000764 3 C 0.113160 4 N -0.194946 5 N -0.198088 6 C 0.119999 7 H 0.034226 8 H 0.036762 9 H 0.045462 10 H 0.047554 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042662 2 C 0.046226 3 C 0.149922 4 N -0.194946 5 N -0.198088 6 C 0.154225 Electronic spatial extent (au): = 413.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0040 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8423 ZZ= -38.3632 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0404 ZZ= -3.4805 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0356 ZZZ= 19.9214 XYY= -0.0000 XXY= 0.0231 XXZ= -1.6098 XZZ= 0.0000 YZZ= 0.0177 YYZ= 5.3318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1321 YYYY= -230.1424 ZZZZ= -272.8805 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0378 ZZZX= 0.0000 ZZZY= -0.0428 XXYY= -54.3713 XXZZ= -53.7733 YYZZ= -90.4399 XXYZ= -0.0380 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083613889197D+02 E-N=-1.031836791089D+03 KE= 2.633277455368D+02 Exact polarizability: 35.793 -0.000 69.957 0.000 0.086 66.281 Approx polarizability: 54.511 -0.000 115.523 -0.000 0.078 113.870 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 0.001492818 -0.002182547 2 6 0.000000000 0.001461047 0.002130134 3 6 0.000000000 -0.004278244 0.000426157 4 7 -0.000000000 0.000045808 -0.000059343 5 7 0.000000000 0.000044340 0.000060579 6 6 -0.000000000 -0.004128851 -0.000414418 7 1 -0.000000000 0.004019183 0.000330799 8 1 -0.000000000 0.004165452 -0.000342263 9 1 0.000000000 -0.001394992 -0.002184008 10 1 0.000000000 -0.001426560 0.002234910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278244 RMS 0.001796819 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3912194957 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000000 0.000099 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365203659 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88755963D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.78D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.09D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.63D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.98D-06 4.17D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.67D-09 1.54D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.67D-12 6.12D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.55D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.27 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 -- -14.35400 -14.35374 -10.22454 -10.22450 -10.21430 Alpha occ. eigenvalues -- -10.21366 -1.02799 -0.83936 -0.83795 -0.67442 Alpha occ. eigenvalues -- -0.66991 -0.54805 -0.52768 -0.49167 -0.44104 Alpha occ. eigenvalues -- -0.43987 -0.42635 -0.32367 -0.32077 -0.30609 Alpha occ. eigenvalues -- -0.24678 Alpha virt. eigenvalues -- -0.06680 -0.04578 -0.00643 0.01455 0.02940 Alpha virt. eigenvalues -- 0.04705 0.04983 0.05210 0.07559 0.07837 Alpha virt. eigenvalues -- 0.09323 0.09450 0.09788 0.10968 0.12901 Alpha virt. eigenvalues -- 0.14571 0.14791 0.15722 0.16005 0.18290 Alpha virt. eigenvalues -- 0.18923 0.19126 0.19210 0.20498 0.21664 Alpha virt. eigenvalues -- 0.22614 0.25030 0.25549 0.27316 0.28160 Alpha virt. eigenvalues -- 0.29162 0.30357 0.31004 0.32672 0.37686 Alpha virt. eigenvalues -- 0.44182 0.45258 0.45587 0.45818 0.50010 Alpha virt. eigenvalues -- 0.50596 0.52995 0.54514 0.54689 0.54949 Alpha virt. eigenvalues -- 0.59433 0.59552 0.60127 0.60687 0.65364 Alpha virt. eigenvalues -- 0.67673 0.69150 0.71406 0.75934 0.76758 Alpha virt. eigenvalues -- 0.77788 0.77798 0.79809 0.79847 0.81396 Alpha virt. eigenvalues -- 0.81972 0.83179 0.83433 0.85538 0.89364 Alpha virt. eigenvalues -- 0.92984 0.95525 0.97740 1.00158 1.02207 Alpha virt. eigenvalues -- 1.09688 1.13299 1.15761 1.21818 1.22821 Alpha virt. eigenvalues -- 1.27153 1.29911 1.31087 1.33695 1.35976 Alpha virt. eigenvalues -- 1.36410 1.39998 1.44099 1.44980 1.46288 Alpha virt. eigenvalues -- 1.51618 1.59309 1.64626 1.65622 1.66767 Alpha virt. eigenvalues -- 1.72658 1.77972 1.82607 1.92832 1.93920 Alpha virt. eigenvalues -- 1.96754 2.05246 2.15393 2.17558 2.22830 Alpha virt. eigenvalues -- 2.23837 2.40818 2.51836 2.61251 2.61786 Alpha virt. eigenvalues -- 2.62066 2.67009 2.70783 2.72102 2.79336 Alpha virt. eigenvalues -- 2.79480 2.80270 2.82966 2.95913 3.03274 Alpha virt. eigenvalues -- 3.08290 3.10104 3.10707 3.20025 3.21956 Alpha virt. eigenvalues -- 3.23265 3.25116 3.31153 3.36803 3.37975 Alpha virt. eigenvalues -- 3.44080 3.44501 3.47796 3.52433 3.55084 Alpha virt. eigenvalues -- 3.56015 3.61092 3.62757 3.62951 3.71679 Alpha virt. eigenvalues -- 3.77134 3.80234 3.83605 3.88285 3.88292 Alpha virt. eigenvalues -- 3.98053 3.99463 4.01110 4.42327 4.49337 Alpha virt. eigenvalues -- 4.56040 4.66292 4.84478 4.94742 4.98557 Alpha virt. eigenvalues -- 5.00803 5.05631 5.11735 5.15944 5.17614 Alpha virt. eigenvalues -- 5.19752 5.39868 5.59754 5.88561 23.73792 Alpha virt. eigenvalues -- 23.96857 24.01372 24.08261 35.59004 35.59109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896821 0.524610 -0.017410 -0.055575 0.062492 0.290188 2 C 0.524610 4.896821 0.290188 0.062492 -0.055575 -0.017410 3 C -0.017410 0.290188 5.311286 0.226972 0.086463 -0.262823 4 N -0.055575 0.062492 0.226972 6.596186 0.302950 0.086463 5 N 0.062492 -0.055575 0.086463 0.302950 6.596186 0.226972 6 C 0.290188 -0.017410 -0.262823 0.086463 0.226972 5.311286 7 H -0.091772 0.015786 -0.004645 0.005845 -0.074816 0.466886 8 H 0.015786 -0.091772 0.466886 -0.074816 0.005845 -0.004645 9 H -0.040159 0.401372 -0.028376 0.001738 -0.000509 0.004540 10 H 0.401372 -0.040159 0.004540 -0.000509 0.001738 -0.028376 7 8 9 10 1 C -0.091772 0.015786 -0.040159 0.401372 2 C 0.015786 -0.091772 0.401372 -0.040159 3 C -0.004645 0.466886 -0.028376 0.004540 4 N 0.005845 -0.074816 0.001738 -0.000509 5 N -0.074816 0.005845 -0.000509 0.001738 6 C 0.466886 -0.004645 0.004540 -0.028376 7 H 0.576711 0.000144 -0.000388 -0.002537 8 H 0.000144 0.576711 -0.002537 -0.000388 9 H -0.000388 -0.002537 0.567703 -0.005779 10 H -0.002537 -0.000388 -0.005779 0.567703 Mulliken charges: 1 1 C 0.013648 2 C 0.013648 3 C -0.073081 4 N -0.151747 5 N -0.151747 6 C -0.073081 7 H 0.108785 8 H 0.108785 9 H 0.102395 10 H 0.102395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116043 2 C 0.116043 3 C 0.035704 4 N -0.151747 5 N -0.151747 6 C 0.035704 APT charges: 1 1 C -0.000977 2 C -0.000977 3 C 0.113702 4 N -0.195608 5 N -0.195608 6 C 0.113702 7 H 0.036818 8 H 0.036818 9 H 0.046065 10 H 0.046065 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045087 2 C 0.045087 3 C 0.150520 4 N -0.195608 5 N -0.195608 6 C 0.150520 Electronic spatial extent (au): = 413.5153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3123 Tot= 4.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4343 YY= -29.8270 ZZ= -38.3697 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5573 YY= 5.0500 ZZ= -3.4927 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9021 XYY= -0.0000 XXY= 0.0000 XXZ= -1.6226 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3384 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1230 YYYY= -229.8202 ZZZZ= -273.0517 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.2552 XXZZ= -53.8075 YYZZ= -90.3684 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083912194957D+02 E-N=-1.031905499146D+03 KE= 2.633393810279D+02 Exact polarizability: 35.785 0.000 69.704 -0.000 -0.000 66.329 Approx polarizability: 54.495 0.000 115.302 -0.000 -0.000 113.877 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 -0.000927986 0.001124150 2 6 -0.000000000 0.000927986 0.001124150 3 6 -0.000000000 -0.004895647 0.000487285 4 7 -0.000000000 -0.000124934 -0.000014295 5 7 0.000000000 0.000124934 -0.000014295 6 6 -0.000000000 0.004895647 0.000487285 7 1 -0.000000000 -0.004735905 -0.000385833 8 1 -0.000000000 0.004735905 -0.000385833 9 1 -0.000000000 -0.000791406 -0.001211307 10 1 0.000000000 0.000791406 -0.001211307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004895647 RMS 0.001844211 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3315630714 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.24D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000000 -0.000099 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365205269 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88829905D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.77D-04 6.54D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.96D-06 4.24D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.56D-09 1.44D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.42D-12 5.98D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.51D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 190 with 33 vectors. Isotropic polarizability for W= 0.000000 57.41 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 -- -14.35414 -14.35388 -10.22576 -10.22573 -10.21405 Alpha occ. eigenvalues -- -10.21342 -1.02832 -0.83906 -0.83824 -0.67489 Alpha occ. eigenvalues -- -0.66884 -0.54763 -0.52779 -0.48925 -0.44121 Alpha occ. eigenvalues -- -0.44009 -0.42585 -0.32322 -0.32090 -0.30619 Alpha occ. eigenvalues -- -0.24704 Alpha virt. eigenvalues -- -0.06699 -0.04556 -0.00645 0.01434 0.02926 Alpha virt. eigenvalues -- 0.04684 0.04980 0.05180 0.07553 0.07824 Alpha virt. eigenvalues -- 0.09301 0.09447 0.09799 0.10971 0.12883 Alpha virt. eigenvalues -- 0.14577 0.14794 0.15703 0.15989 0.18140 Alpha virt. eigenvalues -- 0.18894 0.19123 0.19166 0.20374 0.21673 Alpha virt. eigenvalues -- 0.22627 0.25030 0.25548 0.27246 0.28160 Alpha virt. eigenvalues -- 0.29133 0.30363 0.30996 0.32655 0.37689 Alpha virt. eigenvalues -- 0.44184 0.45275 0.45584 0.45811 0.49973 Alpha virt. eigenvalues -- 0.50588 0.52977 0.54347 0.54670 0.54932 Alpha virt. eigenvalues -- 0.59347 0.59478 0.60118 0.60569 0.65371 Alpha virt. eigenvalues -- 0.67667 0.69179 0.71329 0.75878 0.76799 Alpha virt. eigenvalues -- 0.77892 0.77913 0.79788 0.79806 0.81218 Alpha virt. eigenvalues -- 0.81945 0.83053 0.83425 0.85561 0.89395 Alpha virt. eigenvalues -- 0.92972 0.95536 0.97490 1.00188 1.02154 Alpha virt. eigenvalues -- 1.09684 1.13287 1.15765 1.21843 1.22801 Alpha virt. eigenvalues -- 1.27139 1.29938 1.31077 1.33656 1.36014 Alpha virt. eigenvalues -- 1.36348 1.40047 1.44062 1.44917 1.46212 Alpha virt. eigenvalues -- 1.51589 1.59118 1.64503 1.65511 1.66777 Alpha virt. eigenvalues -- 1.72570 1.77775 1.82261 1.92761 1.93334 Alpha virt. eigenvalues -- 1.96698 2.05067 2.15071 2.17494 2.22483 Alpha virt. eigenvalues -- 2.23505 2.40198 2.50756 2.60691 2.61218 Alpha virt. eigenvalues -- 2.62156 2.67032 2.70498 2.72328 2.79257 Alpha virt. eigenvalues -- 2.79332 2.80223 2.82923 2.95938 3.03343 Alpha virt. eigenvalues -- 3.08309 3.10093 3.10592 3.20187 3.22036 Alpha virt. eigenvalues -- 3.23224 3.25048 3.31249 3.37033 3.38330 Alpha virt. eigenvalues -- 3.43652 3.44460 3.47877 3.52499 3.55105 Alpha virt. eigenvalues -- 3.55985 3.60761 3.62724 3.62938 3.71670 Alpha virt. eigenvalues -- 3.77651 3.80241 3.82905 3.87843 3.87969 Alpha virt. eigenvalues -- 3.96750 3.99455 4.01040 4.41677 4.49623 Alpha virt. eigenvalues -- 4.55805 4.66336 4.84459 4.94731 4.98410 Alpha virt. eigenvalues -- 5.00749 5.05632 5.11701 5.15933 5.17594 Alpha virt. eigenvalues -- 5.19707 5.39910 5.59602 5.88565 23.73267 Alpha virt. eigenvalues -- 23.96654 24.01386 24.07726 35.59066 35.59119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904317 0.516306 -0.014744 -0.056836 0.063526 0.287383 2 C 0.516306 4.904317 0.287383 0.063526 -0.056836 -0.014744 3 C -0.014744 0.287383 5.314504 0.228077 0.085501 -0.260999 4 N -0.056836 0.063526 0.228077 6.594677 0.302818 0.085501 5 N 0.063526 -0.056836 0.085501 0.302818 6.594677 0.228077 6 C 0.287383 -0.014744 -0.260999 0.085501 0.228077 5.314504 7 H -0.092891 0.016480 -0.005152 0.006130 -0.075388 0.466630 8 H 0.016480 -0.092891 0.466630 -0.075388 0.006130 -0.005152 9 H -0.040992 0.403138 -0.029170 0.001851 -0.000534 0.004845 10 H 0.403138 -0.040992 0.004845 -0.000534 0.001851 -0.029170 7 8 9 10 1 C -0.092891 0.016480 -0.040992 0.403138 2 C 0.016480 -0.092891 0.403138 -0.040992 3 C -0.005152 0.466630 -0.029170 0.004845 4 N 0.006130 -0.075388 0.001851 -0.000534 5 N -0.075388 0.006130 -0.000534 0.001851 6 C 0.466630 -0.005152 0.004845 -0.029170 7 H 0.576538 0.000140 -0.000384 -0.002645 8 H 0.000140 0.576538 -0.002645 -0.000384 9 H -0.000384 -0.002645 0.567686 -0.005634 10 H -0.002645 -0.000384 -0.005634 0.567686 Mulliken charges: 1 1 C 0.014314 2 C 0.014314 3 C -0.076874 4 N -0.149822 5 N -0.149822 6 C -0.076874 7 H 0.110542 8 H 0.110542 9 H 0.101840 10 H 0.101840 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116154 2 C 0.116154 3 C 0.033668 4 N -0.149822 5 N -0.149822 6 C 0.033668 APT charges: 1 1 C -0.003159 2 C -0.003159 3 C 0.119468 4 N -0.197431 5 N -0.197431 6 C 0.119468 7 H 0.034165 8 H 0.034165 9 H 0.046957 10 H 0.046957 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043798 2 C 0.043798 3 C 0.153633 4 N -0.197431 5 N -0.197431 6 C 0.153633 Electronic spatial extent (au): = 413.7539 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3132 Tot= 4.3132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4507 YY= -29.8578 ZZ= -38.3566 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5623 YY= 5.0306 ZZ= -3.4682 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.9412 XYY= -0.0000 XXY= -0.0000 XXZ= -1.5970 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3253 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1413 YYYY= -230.4654 ZZZZ= -272.7076 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.4876 XXZZ= -53.7390 YYZZ= -90.5113 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083315630714D+02 E-N=-1.031768103415D+03 KE= 2.633161103258D+02 Exact polarizability: 35.801 -0.000 70.210 -0.000 -0.000 66.232 Approx polarizability: 54.527 -0.000 115.745 -0.000 0.000 113.862 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 0.000935939 -0.001141113 2 6 0.000000000 -0.000935939 -0.001141113 3 6 -0.000000000 0.004704409 -0.000473101 4 7 -0.000000000 0.000127354 0.000015968 5 7 0.000000000 -0.000127354 0.000015968 6 6 0.000000000 -0.004704409 -0.000473101 7 1 -0.000000000 0.004548636 0.000371214 8 1 -0.000000000 -0.004548636 0.000371214 9 1 0.000000000 0.000800792 0.001227032 10 1 0.000000000 -0.000800792 0.001227032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704409 RMS 0.001779975 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3613917590 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 -0.000294 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365203917 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89753723D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.56D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.60D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.52D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.52D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22545 -10.22482 -10.21446 Alpha occ. eigenvalues -- -10.21325 -1.02815 -0.83922 -0.83809 -0.67467 Alpha occ. eigenvalues -- -0.66937 -0.54784 -0.52774 -0.49045 -0.44115 Alpha occ. eigenvalues -- -0.43998 -0.42608 -0.32344 -0.32083 -0.30614 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01444 0.02933 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14573 0.14793 0.15713 0.15996 0.18222 Alpha virt. eigenvalues -- 0.18906 0.19124 0.19186 0.20435 0.21669 Alpha virt. eigenvalues -- 0.22621 0.25031 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45585 0.45815 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54431 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59423 0.59482 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69166 0.71366 0.75906 0.76779 Alpha virt. eigenvalues -- 0.77808 0.77890 0.79786 0.79837 0.81309 Alpha virt. eigenvalues -- 0.81959 0.83115 0.83429 0.85549 0.89380 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00174 1.02181 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35995 Alpha virt. eigenvalues -- 1.36379 1.40022 1.44080 1.44949 1.46249 Alpha virt. eigenvalues -- 1.51604 1.59213 1.64563 1.65563 1.66775 Alpha virt. eigenvalues -- 1.72615 1.77880 1.82434 1.92794 1.93620 Alpha virt. eigenvalues -- 1.96726 2.05158 2.15239 2.17523 2.22657 Alpha virt. eigenvalues -- 2.23665 2.40520 2.51277 2.61162 2.61280 Alpha virt. eigenvalues -- 2.62154 2.67020 2.70570 2.72280 2.79294 Alpha virt. eigenvalues -- 2.79408 2.80242 2.82960 2.95926 3.03308 Alpha virt. eigenvalues -- 3.08300 3.10096 3.10649 3.20102 3.21991 Alpha virt. eigenvalues -- 3.23250 3.25082 3.31200 3.36918 3.38153 Alpha virt. eigenvalues -- 3.43846 3.44497 3.47837 3.52464 3.55098 Alpha virt. eigenvalues -- 3.56002 3.60930 3.62740 3.62948 3.71669 Alpha virt. eigenvalues -- 3.77365 3.80238 3.83304 3.87780 3.88406 Alpha virt. eigenvalues -- 3.97386 3.99459 4.01076 4.41991 4.49488 Alpha virt. eigenvalues -- 4.55921 4.66322 4.84468 4.94737 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59678 5.88563 23.73531 Alpha virt. eigenvalues -- 23.96747 24.01394 24.07988 35.59035 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898344 0.520445 -0.016272 -0.056077 0.063201 0.290021 2 C 0.520445 4.902821 0.287499 0.062829 -0.056348 -0.015862 3 C -0.016272 0.287499 5.311167 0.228041 0.086065 -0.261906 4 N -0.056077 0.062829 0.228041 6.595784 0.302896 0.085888 5 N 0.063201 -0.056348 0.086065 0.302896 6.595056 0.227025 6 C 0.290021 -0.015862 -0.261906 0.085888 0.227025 5.314667 7 H -0.092726 0.016282 -0.005030 0.006037 -0.075311 0.466898 8 H 0.015987 -0.091980 0.466657 -0.074898 0.005942 -0.004766 9 H -0.040828 0.404045 -0.029642 0.001750 -0.000505 0.004685 10 H 0.400413 -0.040284 0.004683 -0.000536 0.001837 -0.027878 7 8 9 10 1 C -0.092726 0.015987 -0.040828 0.400413 2 C 0.016282 -0.091980 0.404045 -0.040284 3 C -0.005030 0.466657 -0.029642 0.004683 4 N 0.006037 -0.074898 0.001750 -0.000536 5 N -0.075311 0.005942 -0.000505 0.001837 6 C 0.466898 -0.004766 0.004685 -0.027878 7 H 0.576537 0.000142 -0.000383 -0.002686 8 H 0.000142 0.576687 -0.002496 -0.000389 9 H -0.000383 -0.002496 0.567979 -0.005707 10 H -0.002686 -0.000389 -0.005707 0.567435 Mulliken charges: 1 1 C 0.017491 2 C 0.010554 3 C -0.071263 4 N -0.151714 5 N -0.149858 6 C -0.078773 7 H 0.110239 8 H 0.109113 9 H 0.101100 10 H 0.103111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120602 2 C 0.111653 3 C 0.037850 4 N -0.151714 5 N -0.149858 6 C 0.031467 APT charges: 1 1 C 0.000491 2 C -0.004611 3 C 0.115911 4 N -0.195964 5 N -0.197064 6 C 0.117226 7 H 0.034917 8 H 0.036082 9 H 0.047735 10 H 0.045277 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045768 2 C 0.043124 3 C 0.151994 4 N -0.195964 5 N -0.197064 6 C 0.152143 Electronic spatial extent (au): = 413.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0063 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3634 XY= 0.0000 XZ= 0.0000 YZ= 0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0405 ZZ= -3.4807 XY= 0.0000 XZ= 0.0000 YZ= 0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0730 ZZZ= 19.9212 XYY= -0.0000 XXY= 0.0408 XXZ= -1.6099 XZZ= 0.0000 YZZ= 0.0136 YYZ= 5.3317 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1321 YYYY= -230.1402 ZZZZ= -272.8815 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1254 ZZZX= 0.0000 ZZZY= 0.0420 XXYY= -54.3711 XXZZ= -53.7735 YYZZ= -90.4399 XXYZ= 0.0492 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.083613917590D+02 E-N=-1.031836808153D+03 KE= 2.633277464064D+02 Exact polarizability: 35.793 0.000 69.956 -0.000 -0.100 66.282 Approx polarizability: 54.511 -0.000 115.522 -0.000 -0.091 113.872 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 -0.002041614 0.003706050 2 6 -0.000000000 -0.002124211 -0.003831858 3 6 -0.000000000 -0.002836195 0.000395239 4 7 -0.000000000 0.000081138 -0.000011638 5 7 0.000000000 0.000081616 0.000012166 6 6 -0.000000000 -0.002777314 -0.000390057 7 1 -0.000000000 0.002592550 0.000230891 8 1 -0.000000000 0.002651658 -0.000235808 9 1 0.000000000 0.002225292 0.003587748 10 1 0.000000000 0.002147080 -0.003462732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831858 RMS 0.001839054 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3613917590 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 0.000294 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365203917 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89753723D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.24D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.71D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.76D-04 6.56D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.21D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.60D-09 1.49D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.52D-12 6.05D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.85D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.34 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 -- -14.35407 -14.35381 -10.22545 -10.22482 -10.21446 Alpha occ. eigenvalues -- -10.21325 -1.02815 -0.83922 -0.83809 -0.67467 Alpha occ. eigenvalues -- -0.66937 -0.54784 -0.52774 -0.49045 -0.44115 Alpha occ. eigenvalues -- -0.43998 -0.42608 -0.32344 -0.32083 -0.30614 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- -0.06690 -0.04567 -0.00644 0.01444 0.02933 Alpha virt. eigenvalues -- 0.04694 0.04981 0.05195 0.07556 0.07830 Alpha virt. eigenvalues -- 0.09312 0.09448 0.09794 0.10970 0.12892 Alpha virt. eigenvalues -- 0.14573 0.14793 0.15713 0.15996 0.18222 Alpha virt. eigenvalues -- 0.18906 0.19124 0.19186 0.20435 0.21669 Alpha virt. eigenvalues -- 0.22621 0.25031 0.25549 0.27281 0.28160 Alpha virt. eigenvalues -- 0.29147 0.30361 0.30999 0.32663 0.37688 Alpha virt. eigenvalues -- 0.44183 0.45266 0.45585 0.45815 0.49992 Alpha virt. eigenvalues -- 0.50592 0.52986 0.54431 0.54680 0.54940 Alpha virt. eigenvalues -- 0.59423 0.59482 0.60122 0.60627 0.65367 Alpha virt. eigenvalues -- 0.67670 0.69166 0.71366 0.75906 0.76779 Alpha virt. eigenvalues -- 0.77808 0.77890 0.79786 0.79837 0.81309 Alpha virt. eigenvalues -- 0.81959 0.83115 0.83429 0.85549 0.89380 Alpha virt. eigenvalues -- 0.92978 0.95530 0.97613 1.00174 1.02181 Alpha virt. eigenvalues -- 1.09686 1.13293 1.15763 1.21831 1.22811 Alpha virt. eigenvalues -- 1.27146 1.29924 1.31082 1.33676 1.35995 Alpha virt. eigenvalues -- 1.36379 1.40022 1.44080 1.44949 1.46249 Alpha virt. eigenvalues -- 1.51604 1.59213 1.64563 1.65563 1.66775 Alpha virt. eigenvalues -- 1.72615 1.77880 1.82434 1.92794 1.93620 Alpha virt. eigenvalues -- 1.96726 2.05158 2.15239 2.17523 2.22657 Alpha virt. eigenvalues -- 2.23665 2.40520 2.51277 2.61162 2.61280 Alpha virt. eigenvalues -- 2.62154 2.67020 2.70570 2.72280 2.79294 Alpha virt. eigenvalues -- 2.79408 2.80242 2.82960 2.95926 3.03308 Alpha virt. eigenvalues -- 3.08300 3.10096 3.10649 3.20102 3.21991 Alpha virt. eigenvalues -- 3.23250 3.25082 3.31200 3.36918 3.38153 Alpha virt. eigenvalues -- 3.43846 3.44497 3.47837 3.52464 3.55098 Alpha virt. eigenvalues -- 3.56002 3.60930 3.62740 3.62948 3.71669 Alpha virt. eigenvalues -- 3.77365 3.80238 3.83304 3.87780 3.88406 Alpha virt. eigenvalues -- 3.97386 3.99459 4.01076 4.41991 4.49488 Alpha virt. eigenvalues -- 4.55921 4.66322 4.84468 4.94737 4.98482 Alpha virt. eigenvalues -- 5.00776 5.05631 5.11718 5.15939 5.17605 Alpha virt. eigenvalues -- 5.19729 5.39889 5.59678 5.88563 23.73531 Alpha virt. eigenvalues -- 23.96747 24.01394 24.07988 35.59035 35.59114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902821 0.520445 -0.015862 -0.056348 0.062829 0.287499 2 C 0.520445 4.898344 0.290021 0.063201 -0.056077 -0.016272 3 C -0.015862 0.290021 5.314667 0.227025 0.085888 -0.261906 4 N -0.056348 0.063201 0.227025 6.595056 0.302896 0.086065 5 N 0.062829 -0.056077 0.085888 0.302896 6.595784 0.228041 6 C 0.287499 -0.016272 -0.261906 0.086065 0.228041 5.311167 7 H -0.091980 0.015987 -0.004766 0.005942 -0.074898 0.466657 8 H 0.016282 -0.092726 0.466898 -0.075311 0.006037 -0.005030 9 H -0.040284 0.400413 -0.027878 0.001837 -0.000536 0.004683 10 H 0.404045 -0.040828 0.004685 -0.000505 0.001750 -0.029642 7 8 9 10 1 C -0.091980 0.016282 -0.040284 0.404045 2 C 0.015987 -0.092726 0.400413 -0.040828 3 C -0.004766 0.466898 -0.027878 0.004685 4 N 0.005942 -0.075311 0.001837 -0.000505 5 N -0.074898 0.006037 -0.000536 0.001750 6 C 0.466657 -0.005030 0.004683 -0.029642 7 H 0.576687 0.000142 -0.000389 -0.002496 8 H 0.000142 0.576537 -0.002686 -0.000383 9 H -0.000389 -0.002686 0.567435 -0.005707 10 H -0.002496 -0.000383 -0.005707 0.567979 Mulliken charges: 1 1 C 0.010554 2 C 0.017491 3 C -0.078773 4 N -0.149858 5 N -0.151714 6 C -0.071263 7 H 0.109113 8 H 0.110239 9 H 0.103111 10 H 0.101100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111653 2 C 0.120602 3 C 0.031467 4 N -0.149858 5 N -0.151714 6 C 0.037850 APT charges: 1 1 C -0.004611 2 C 0.000491 3 C 0.117226 4 N -0.197064 5 N -0.195964 6 C 0.115911 7 H 0.036082 8 H 0.034917 9 H 0.045277 10 H 0.047735 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043124 2 C 0.045768 3 C 0.152143 4 N -0.197064 5 N -0.195964 6 C 0.151994 Electronic spatial extent (au): = 413.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0063 Z= 4.3127 Tot= 4.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4425 YY= -29.8421 ZZ= -38.3634 XY= 0.0000 XZ= 0.0000 YZ= -0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5598 YY= 5.0405 ZZ= -3.4807 XY= 0.0000 XZ= 0.0000 YZ= -0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0730 ZZZ= 19.9212 XYY= -0.0000 XXY= -0.0408 XXZ= -1.6099 XZZ= 0.0000 YZZ= -0.0136 YYZ= 5.3317 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1321 YYYY= -230.1402 ZZZZ= -272.8815 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1254 ZZZX= 0.0000 ZZZY= -0.0420 XXYY= -54.3711 XXZZ= -53.7735 YYZZ= -90.4399 XXYZ= -0.0492 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083613917590D+02 E-N=-1.031836808153D+03 KE= 2.633277464064D+02 Exact polarizability: 35.793 -0.000 69.956 -0.000 0.100 66.282 Approx polarizability: 54.511 -0.000 115.522 -0.000 0.091 113.872 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 0.002124211 -0.003831858 2 6 0.000000000 0.002041614 0.003706050 3 6 -0.000000000 0.002777314 -0.000390057 4 7 0.000000000 -0.000081616 0.000012166 5 7 0.000000000 -0.000081138 -0.000011638 6 6 0.000000000 0.002836195 0.000395239 7 1 -0.000000000 -0.002651658 -0.000235808 8 1 -0.000000000 -0.002592550 0.000230891 9 1 -0.000000000 -0.002147080 -0.003462732 10 1 0.000000000 -0.002225292 0.003587748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831858 RMS 0.001839054 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.4154826136 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= -0.000000 -0.000000 -0.000233 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365202514 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.89713445D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.23D+01 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.56D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.70D-01 1.07D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.92D-04 6.71D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 3.01D-06 4.18D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.79D-09 1.45D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.92D-12 5.97D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.57D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.21 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 -- -14.35399 -14.35373 -10.22490 -10.22487 -10.21353 Alpha occ. eigenvalues -- -10.21291 -1.02801 -0.83919 -0.83813 -0.67515 Alpha occ. eigenvalues -- -0.66965 -0.54866 -0.52766 -0.49147 -0.44189 Alpha occ. eigenvalues -- -0.43984 -0.42654 -0.32344 -0.32070 -0.30605 Alpha occ. eigenvalues -- -0.24683 Alpha virt. eigenvalues -- -0.06693 -0.04569 -0.00616 0.01458 0.02943 Alpha virt. eigenvalues -- 0.04712 0.04985 0.05215 0.07574 0.07832 Alpha virt. eigenvalues -- 0.09328 0.09453 0.09792 0.10995 0.12908 Alpha virt. eigenvalues -- 0.14635 0.14789 0.15728 0.16058 0.18290 Alpha virt. eigenvalues -- 0.18936 0.19127 0.19203 0.20466 0.21680 Alpha virt. eigenvalues -- 0.22707 0.25041 0.25552 0.27301 0.28163 Alpha virt. eigenvalues -- 0.29128 0.30330 0.30996 0.32671 0.37702 Alpha virt. eigenvalues -- 0.44229 0.45304 0.45588 0.45843 0.50041 Alpha virt. eigenvalues -- 0.50598 0.52997 0.54479 0.54716 0.54952 Alpha virt. eigenvalues -- 0.59505 0.59526 0.60138 0.60687 0.65355 Alpha virt. eigenvalues -- 0.67805 0.69163 0.71359 0.75902 0.76768 Alpha virt. eigenvalues -- 0.77831 0.78018 0.79728 0.79810 0.81386 Alpha virt. eigenvalues -- 0.81946 0.83122 0.83434 0.85540 0.89413 Alpha virt. eigenvalues -- 0.92982 0.95521 0.97644 1.00270 1.02238 Alpha virt. eigenvalues -- 1.09672 1.13285 1.15778 1.21823 1.22811 Alpha virt. eigenvalues -- 1.27130 1.29995 1.31052 1.33697 1.35969 Alpha virt. eigenvalues -- 1.36412 1.40044 1.44096 1.44969 1.46314 Alpha virt. eigenvalues -- 1.51682 1.59249 1.64593 1.65851 1.66859 Alpha virt. eigenvalues -- 1.72634 1.78077 1.82596 1.92939 1.93995 Alpha virt. eigenvalues -- 1.96773 2.05269 2.15830 2.18026 2.22727 Alpha virt. eigenvalues -- 2.24156 2.40767 2.51622 2.61165 2.61411 Alpha virt. eigenvalues -- 2.63033 2.67041 2.70940 2.72671 2.79355 Alpha virt. eigenvalues -- 2.79481 2.80264 2.83292 2.95907 3.03241 Alpha virt. eigenvalues -- 3.08375 3.10148 3.10700 3.20443 3.21980 Alpha virt. eigenvalues -- 3.23137 3.25013 3.31119 3.36896 3.38180 Alpha virt. eigenvalues -- 3.43774 3.44382 3.47747 3.52424 3.55056 Alpha virt. eigenvalues -- 3.55817 3.60911 3.62680 3.62873 3.71659 Alpha virt. eigenvalues -- 3.77542 3.80243 3.84076 3.88336 3.88364 Alpha virt. eigenvalues -- 3.97576 3.99466 4.01116 4.42226 4.49960 Alpha virt. eigenvalues -- 4.56017 4.66523 4.84478 4.94746 4.98520 Alpha virt. eigenvalues -- 5.00794 5.05640 5.11743 5.15956 5.17619 Alpha virt. eigenvalues -- 5.19745 5.39907 5.59710 5.88577 23.74097 Alpha virt. eigenvalues -- 23.96952 24.01645 24.08064 35.59047 35.59123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901335 0.518721 -0.018018 -0.055350 0.061965 0.290563 2 C 0.518721 4.901335 0.290563 0.061965 -0.055350 -0.018018 3 C -0.018018 0.290563 5.308689 0.228563 0.085473 -0.259684 4 N -0.055350 0.061965 0.228563 6.595542 0.302693 0.085473 5 N 0.061965 -0.055350 0.085473 0.302693 6.595542 0.228563 6 C 0.290563 -0.018018 -0.259684 0.085473 0.228563 5.308689 7 H -0.092233 0.016012 -0.004807 0.005973 -0.075015 0.466819 8 H 0.016012 -0.092233 0.466819 -0.075015 0.005973 -0.004807 9 H -0.041486 0.404668 -0.029762 0.001765 -0.000487 0.004918 10 H 0.404668 -0.041486 0.004918 -0.000487 0.001765 -0.029762 7 8 9 10 1 C -0.092233 0.016012 -0.041486 0.404668 2 C 0.016012 -0.092233 0.404668 -0.041486 3 C -0.004807 0.466819 -0.029762 0.004918 4 N 0.005973 -0.075015 0.001765 -0.000487 5 N -0.075015 0.005973 -0.000487 0.001765 6 C 0.466819 -0.004807 0.004918 -0.029762 7 H 0.576734 0.000142 -0.000389 -0.002534 8 H 0.000142 0.576734 -0.002534 -0.000389 9 H -0.000389 -0.002534 0.568124 -0.005572 10 H -0.002534 -0.000389 -0.005572 0.568124 Mulliken charges: 1 1 C 0.013823 2 C 0.013823 3 C -0.072754 4 N -0.151121 5 N -0.151121 6 C -0.072754 7 H 0.109298 8 H 0.109298 9 H 0.100754 10 H 0.100754 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114578 2 C 0.114578 3 C 0.036544 4 N -0.151121 5 N -0.151121 6 C 0.036544 APT charges: 1 1 C -0.003542 2 C -0.003542 3 C 0.116202 4 N -0.196176 5 N -0.196176 6 C 0.116202 7 H 0.035869 8 H 0.035869 9 H 0.047648 10 H 0.047648 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044105 2 C 0.044105 3 C 0.152071 4 N -0.196176 5 N -0.196176 6 C 0.152071 Electronic spatial extent (au): = 413.4098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3169 Tot= 4.3169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4269 YY= -29.8338 ZZ= -38.3577 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5541 YY= 5.0390 ZZ= -3.4849 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 19.9678 XYY= -0.0000 XXY= 0.0000 XXZ= -1.5769 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3501 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1163 YYYY= -229.9293 ZZZZ= -272.6438 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.2999 XXZZ= -53.6840 YYZZ= -90.3889 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.084154826136D+02 E-N=-1.031960717218D+03 KE= 2.633492443282D+02 Exact polarizability: 35.777 0.000 69.775 -0.000 -0.000 66.075 Approx polarizability: 54.481 -0.000 115.339 -0.000 0.000 113.648 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 0.002896500 -0.004322423 2 6 0.000000000 -0.002896500 -0.004322423 3 6 -0.000000000 -0.001642728 0.000380989 4 7 -0.000000000 0.000016622 0.000025026 5 7 0.000000000 -0.000016622 0.000025026 6 6 -0.000000000 0.001642728 0.000380989 7 1 -0.000000000 -0.001465275 -0.000147892 8 1 -0.000000000 0.001465275 -0.000147892 9 1 0.000000000 0.002569715 0.004064300 10 1 0.000000000 -0.002569715 0.004064300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004322423 RMS 0.001918481 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.3073098868 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 186 RedAO= T EigKep= 1.25D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Initial guess from the checkpoint file: "/scratch/webmo-5066/619952/Gau-10147.chk" B after Tr= 0.000000 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=163546146. 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) = -264.365204229 A.U. after 8 cycles NFock= 8 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: 1 186 NBasis= 186 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 186 NOA= 21 NOB= 21 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.88017438D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=163528113. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 8.25D+01 6.04D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 3.57D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.72D-01 1.09D-01. 30 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 9.60D-04 6.46D-03. 30 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.97D-06 4.23D-04. 28 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 5.43D-09 1.53D-05. 10 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 9.13D-12 6.15D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.48D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.54D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 57.48 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 -- -14.35415 -14.35389 -10.22540 -10.22536 -10.21481 Alpha occ. eigenvalues -- -10.21418 -1.02830 -0.83923 -0.83806 -0.67418 Alpha occ. eigenvalues -- -0.66909 -0.54701 -0.52782 -0.48942 -0.44038 Alpha occ. eigenvalues -- -0.44012 -0.42567 -0.32345 -0.32096 -0.30622 Alpha occ. eigenvalues -- -0.24699 Alpha virt. eigenvalues -- -0.06686 -0.04565 -0.00673 0.01431 0.02924 Alpha virt. eigenvalues -- 0.04677 0.04977 0.05175 0.07537 0.07829 Alpha virt. eigenvalues -- 0.09296 0.09444 0.09795 0.10944 0.12876 Alpha virt. eigenvalues -- 0.14508 0.14796 0.15698 0.15944 0.18148 Alpha virt. eigenvalues -- 0.18881 0.19122 0.19165 0.20406 0.21653 Alpha virt. eigenvalues -- 0.22537 0.25020 0.25546 0.27261 0.28157 Alpha virt. eigenvalues -- 0.29167 0.30391 0.31002 0.32656 0.37674 Alpha virt. eigenvalues -- 0.44137 0.45229 0.45582 0.45787 0.49941 Alpha virt. eigenvalues -- 0.50586 0.52975 0.54384 0.54644 0.54929 Alpha virt. eigenvalues -- 0.59382 0.59395 0.60106 0.60571 0.65380 Alpha virt. eigenvalues -- 0.67537 0.69166 0.71374 0.75912 0.76789 Alpha virt. eigenvalues -- 0.77671 0.77873 0.79789 0.79921 0.81226 Alpha virt. eigenvalues -- 0.81971 0.83106 0.83425 0.85558 0.89345 Alpha virt. eigenvalues -- 0.92975 0.95540 0.97583 1.00076 1.02127 Alpha virt. eigenvalues -- 1.09699 1.13301 1.15748 1.21839 1.22812 Alpha virt. eigenvalues -- 1.27160 1.29853 1.31112 1.33656 1.36021 Alpha virt. eigenvalues -- 1.36347 1.40001 1.44063 1.44930 1.46184 Alpha virt. eigenvalues -- 1.51526 1.59179 1.64538 1.65287 1.66687 Alpha virt. eigenvalues -- 1.72597 1.77667 1.82272 1.92659 1.93257 Alpha virt. eigenvalues -- 1.96681 2.05045 2.14635 2.17025 2.22590 Alpha virt. eigenvalues -- 2.23196 2.40257 2.50962 2.61055 2.61196 Alpha virt. eigenvalues -- 2.61298 2.66999 2.70328 2.71765 2.79238 Alpha virt. eigenvalues -- 2.79331 2.80223 2.82620 2.95945 3.03375 Alpha virt. eigenvalues -- 3.08224 3.10048 3.10597 3.19754 3.22014 Alpha virt. eigenvalues -- 3.23348 3.25149 3.31282 3.36940 3.38124 Alpha virt. eigenvalues -- 3.43957 3.44578 3.47924 3.52509 3.55141 Alpha virt. eigenvalues -- 3.56181 3.60950 3.62801 3.63025 3.71666 Alpha virt. eigenvalues -- 3.77249 3.80232 3.82500 3.87841 3.87857 Alpha virt. eigenvalues -- 3.97157 3.99452 4.01033 4.41766 4.49001 Alpha virt. eigenvalues -- 4.55841 4.66109 4.84459 4.94728 4.98447 Alpha virt. eigenvalues -- 5.00758 5.05623 5.11693 5.15921 5.17590 Alpha virt. eigenvalues -- 5.19714 5.39869 5.59647 5.88549 23.72970 Alpha virt. eigenvalues -- 23.96552 24.01133 24.07906 35.59025 35.59105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899927 0.522092 -0.014097 -0.057072 0.064059 0.286923 2 C 0.522092 4.899927 0.286923 0.064059 -0.057072 -0.014097 3 C -0.014097 0.286923 5.317142 0.226519 0.086473 -0.264120 4 N -0.057072 0.064059 0.226519 6.595296 0.303098 0.086473 5 N 0.064059 -0.057072 0.086473 0.303098 6.595296 0.226519 6 C 0.286923 -0.014097 -0.264120 0.086473 0.226519 5.317142 7 H -0.092482 0.016261 -0.004992 0.006010 -0.075194 0.466744 8 H 0.016261 -0.092482 0.466744 -0.075194 0.006010 -0.004992 9 H -0.039641 0.399803 -0.027767 0.001823 -0.000554 0.004461 10 H 0.399803 -0.039641 0.004461 -0.000554 0.001823 -0.027767 7 8 9 10 1 C -0.092482 0.016261 -0.039641 0.399803 2 C 0.016261 -0.092482 0.399803 -0.039641 3 C -0.004992 0.466744 -0.027767 0.004461 4 N 0.006010 -0.075194 0.001823 -0.000554 5 N -0.075194 0.006010 -0.000554 0.001823 6 C 0.466744 -0.004992 0.004461 -0.027767 7 H 0.576481 0.000142 -0.000383 -0.002648 8 H 0.000142 0.576481 -0.002648 -0.000383 9 H -0.000383 -0.002648 0.567298 -0.005840 10 H -0.002648 -0.000383 -0.005840 0.567298 Mulliken charges: 1 1 C 0.014228 2 C 0.014228 3 C -0.077284 4 N -0.150457 5 N -0.150457 6 C -0.077284 7 H 0.110062 8 H 0.110062 9 H 0.103450 10 H 0.103450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117679 2 C 0.117679 3 C 0.032778 4 N -0.150457 5 N -0.150457 6 C 0.032778 APT charges: 1 1 C -0.000581 2 C -0.000581 3 C 0.116930 4 N -0.196849 5 N -0.196849 6 C 0.116930 7 H 0.035133 8 H 0.035133 9 H 0.045366 10 H 0.045366 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044785 2 C 0.044785 3 C 0.152063 4 N -0.196849 5 N -0.196849 6 C 0.152063 Electronic spatial extent (au): = 413.8591 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3084 Tot= 4.3084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4581 YY= -29.8502 ZZ= -38.3689 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5657 YY= 5.0422 ZZ= -3.4765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 19.8752 XYY= -0.0000 XXY= -0.0000 XXZ= -1.6429 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1479 YYYY= -230.3500 ZZZZ= -273.1178 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4422 XXZZ= -53.8630 YYZZ= -90.4905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.083073098868D+02 E-N=-1.031712949127D+03 KE= 2.633062534950D+02 Exact polarizability: 35.809 -0.000 70.136 -0.000 -0.000 66.488 Approx polarizability: 54.541 -0.000 115.704 -0.000 -0.000 114.096 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 -0.002793722 0.004161247 2 6 0.000000000 0.002793722 0.004161247 3 6 -0.000000000 0.001625792 -0.000377878 4 7 -0.000000000 -0.000017453 -0.000024881 5 7 0.000000000 0.000017453 -0.000024881 6 6 0.000000000 -0.001625792 -0.000377878 7 1 -0.000000000 0.001447194 0.000146074 8 1 -0.000000000 -0.001447194 0.000146074 9 1 -0.000000000 -0.002469328 -0.003904562 10 1 0.000000000 0.002469328 -0.003904562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161247 RMS 0.001850525 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 1 Difference= 4.4977341616D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 23 Difference= 9.6740625066D-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 A2 B2 Frequencies -- 374.9185 376.7853 637.4385 Red. masses -- 2.9656 4.0981 7.7992 Frc consts -- 0.2456 0.3428 1.8671 IR Inten -- 8.8470 0.0000 0.0448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.00 0.26 0.00 0.00 0.00 -0.26 0.28 2 6 -0.10 0.00 0.00 -0.26 -0.00 0.00 -0.00 -0.26 -0.28 3 6 0.24 0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.19 4 7 -0.14 -0.00 0.00 0.24 0.00 0.00 0.00 0.22 -0.25 5 7 -0.14 -0.00 -0.00 -0.24 -0.00 -0.00 -0.00 0.22 0.25 6 6 0.24 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.01 0.19 7 1 0.57 -0.00 -0.00 -0.15 0.00 0.00 0.00 0.04 -0.20 8 1 0.57 0.00 -0.00 0.15 0.00 -0.00 0.00 0.04 0.20 9 1 -0.30 0.00 0.00 -0.59 0.00 0.00 -0.00 -0.06 -0.41 10 1 -0.30 -0.00 0.00 0.59 0.00 -0.00 -0.00 -0.06 0.41 4 5 6 A1 B1 A2 Frequencies -- 683.1382 759.8350 774.4455 Red. masses -- 6.8680 1.1350 5.3927 Frc consts -- 1.8884 0.3861 1.9056 IR Inten -- 2.8925 43.2074 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.26 -0.07 -0.00 0.00 -0.21 0.00 -0.00 2 6 -0.00 0.03 -0.26 -0.07 -0.00 0.00 0.21 0.00 -0.00 3 6 -0.00 0.37 0.00 -0.03 -0.00 0.00 -0.24 0.00 -0.00 4 7 -0.00 0.01 0.23 0.02 0.00 -0.00 0.29 0.00 0.00 5 7 0.00 -0.01 0.23 0.02 -0.00 -0.00 -0.29 -0.00 0.00 6 6 -0.00 -0.37 0.00 -0.03 0.00 0.00 0.24 -0.00 -0.00 7 1 0.00 -0.36 -0.10 0.40 -0.00 0.00 0.46 -0.00 0.00 8 1 0.00 0.36 -0.10 0.40 0.00 -0.00 -0.46 -0.00 0.00 9 1 0.00 -0.32 -0.04 0.58 0.00 -0.00 0.32 -0.00 -0.00 10 1 0.00 0.32 -0.04 0.58 -0.00 -0.00 -0.32 0.00 0.00 7 8 9 A2 B1 A1 Frequencies -- 942.3493 980.3161 1005.7966 Red. masses -- 1.2599 1.4255 6.9858 Frc consts -- 0.6592 0.8071 4.1637 IR Inten -- 0.0000 0.0303 7.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.00 0.08 -0.00 0.00 -0.00 -0.03 0.22 2 6 0.05 0.00 -0.00 0.08 0.00 0.00 -0.00 0.03 0.22 3 6 0.09 0.00 0.00 -0.11 0.00 -0.00 0.00 0.27 -0.03 4 7 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.29 -0.20 5 7 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.29 -0.20 6 6 -0.09 -0.00 0.00 -0.11 -0.00 -0.00 0.00 -0.27 -0.03 7 1 0.57 -0.00 0.00 0.58 -0.00 0.00 -0.00 -0.31 0.13 8 1 -0.57 -0.00 0.00 0.58 0.00 -0.00 -0.00 0.31 0.13 9 1 -0.40 0.00 0.00 -0.38 -0.00 0.00 0.00 -0.13 0.35 10 1 0.40 0.00 -0.00 -0.38 -0.00 0.00 0.00 0.13 0.35 10 11 12 A2 B2 B2 Frequencies -- 1015.3004 1062.7458 1086.2086 Red. masses -- 1.3331 6.0512 1.9556 Frc consts -- 0.8096 4.0267 1.3594 IR Inten -- 0.0000 0.5648 1.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.00 -0.09 0.27 0.00 -0.07 -0.03 2 6 -0.10 0.00 0.00 0.00 -0.09 -0.27 -0.00 -0.07 0.03 3 6 0.06 0.00 0.00 0.00 0.15 0.01 0.00 0.17 -0.05 4 7 0.02 0.00 -0.00 -0.00 -0.07 0.32 0.00 -0.06 -0.02 5 7 -0.02 -0.00 -0.00 -0.00 -0.07 -0.32 -0.00 -0.06 0.02 6 6 -0.06 -0.00 -0.00 0.00 0.15 -0.01 -0.00 0.17 0.05 7 1 0.40 -0.00 -0.00 -0.00 0.15 -0.00 0.00 0.16 0.27 8 1 -0.40 -0.00 0.00 -0.00 0.15 0.00 -0.00 0.16 -0.27 9 1 0.57 -0.00 0.00 -0.00 0.22 -0.47 0.00 -0.51 0.31 10 1 -0.57 0.00 0.00 0.00 0.22 0.47 -0.00 -0.51 -0.31 13 14 15 A1 A1 A1 Frequencies -- 1088.7644 1173.8325 1177.1468 Red. masses -- 2.3537 2.6581 1.4404 Frc consts -- 1.6439 2.1579 1.1760 IR Inten -- 11.3175 0.0201 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.10 0.00 0.03 0.03 0.00 -0.07 -0.05 2 6 0.00 -0.15 -0.10 -0.00 -0.03 0.03 -0.00 0.07 -0.05 3 6 -0.00 -0.08 0.05 0.00 -0.04 -0.15 -0.00 0.03 0.10 4 7 -0.00 0.13 0.01 -0.00 0.15 0.14 0.00 -0.00 -0.05 5 7 0.00 -0.13 0.01 0.00 -0.15 0.14 -0.00 0.00 -0.05 6 6 -0.00 0.08 0.05 -0.00 0.04 -0.15 0.00 -0.03 0.10 7 1 0.00 0.04 0.56 0.00 0.03 -0.09 0.00 -0.06 0.40 8 1 0.00 -0.04 0.56 -0.00 -0.03 -0.09 0.00 0.06 0.40 9 1 -0.00 -0.36 0.01 0.00 0.55 -0.34 0.00 0.47 -0.30 10 1 -0.00 0.36 0.01 -0.00 -0.55 -0.34 -0.00 -0.47 -0.30 16 17 18 B2 B2 A1 Frequencies -- 1314.5461 1445.1599 1479.9967 Red. masses -- 1.4311 1.8186 1.9921 Frc consts -- 1.4570 2.2378 2.5709 IR Inten -- 2.5751 16.7574 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 -0.09 -0.08 -0.00 0.01 0.06 2 6 -0.00 -0.02 0.01 0.00 -0.09 0.08 -0.00 -0.01 0.06 3 6 0.00 -0.07 -0.04 -0.00 0.09 0.08 -0.00 0.04 -0.16 4 7 0.00 0.08 0.06 0.00 -0.04 -0.07 0.00 -0.11 0.02 5 7 -0.00 0.08 -0.06 0.00 -0.04 0.07 -0.00 0.11 0.02 6 6 0.00 -0.07 0.04 -0.00 0.09 -0.08 0.00 -0.04 -0.16 7 1 -0.00 -0.12 0.68 0.00 0.06 0.29 -0.00 -0.11 0.66 8 1 -0.00 -0.12 -0.68 -0.00 0.06 -0.29 0.00 0.11 0.66 9 1 -0.00 -0.03 0.02 -0.00 0.53 -0.30 0.00 -0.04 0.10 10 1 -0.00 -0.03 -0.02 0.00 0.53 0.30 0.00 0.04 0.10 19 20 21 B2 A1 B2 Frequencies -- 1602.1655 1608.5467 3163.0684 Red. masses -- 4.5574 4.8353 1.0879 Frc consts -- 6.8925 7.3712 6.4128 IR Inten -- 3.7075 4.5292 6.9292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.22 -0.00 0.36 0.07 -0.00 0.02 -0.03 2 6 0.00 0.09 -0.22 0.00 -0.36 0.07 0.00 0.02 0.03 3 6 0.00 -0.02 0.30 -0.00 0.13 0.05 0.00 -0.05 0.01 4 7 -0.00 -0.03 -0.12 0.00 -0.11 -0.06 0.00 0.00 -0.00 5 7 0.00 -0.03 0.12 -0.00 0.11 -0.06 -0.00 0.00 0.00 6 6 0.00 -0.02 -0.30 0.00 -0.13 0.05 -0.00 -0.05 -0.01 7 1 0.00 -0.10 0.44 -0.00 -0.11 -0.26 0.00 0.59 0.05 8 1 0.00 -0.10 -0.44 0.00 0.11 -0.26 -0.00 0.59 -0.05 9 1 -0.00 -0.37 0.05 0.00 0.32 -0.39 -0.00 -0.20 -0.32 10 1 0.00 -0.37 -0.05 -0.00 -0.32 -0.39 0.00 -0.20 0.32 22 23 24 A1 B2 A1 Frequencies -- 3167.3986 3180.2052 3192.8210 Red. masses -- 1.0900 1.0926 1.0990 Frc consts -- 6.4430 6.5103 6.6010 IR Inten -- 0.0864 16.6092 7.5642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.03 0.05 -0.00 0.03 -0.05 2 6 -0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.00 -0.03 -0.05 3 6 -0.00 0.06 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 4 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.06 -0.01 -0.00 -0.03 -0.00 -0.00 0.02 0.00 7 1 0.00 0.67 0.05 0.00 0.38 0.03 -0.00 -0.21 -0.02 8 1 0.00 -0.67 0.05 -0.00 0.38 -0.03 -0.00 0.21 -0.02 9 1 0.00 0.11 0.18 0.00 0.31 0.51 0.00 0.36 0.57 10 1 0.00 -0.11 0.18 -0.00 0.31 -0.51 0.00 -0.36 0.57 ------------------- - 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 80.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 287.524373 300.122144 587.646517 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) 0.30124 0.28860 0.14739 Rotational constants (GHZ): 6.27683 6.01336 3.07113 Zero-point vibrational energy 199135.9 (Joules/Mol) 47.59463 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 539.42 542.11 917.13 982.88 1093.23 (Kelvin) 1114.25 1355.83 1410.46 1447.12 1460.79 1529.05 1562.81 1566.49 1688.88 1693.65 1891.34 2079.26 2129.39 2305.16 2314.34 4550.95 4557.18 4575.61 4593.76 Zero-point correction= 0.075847 (Hartree/Particle) Thermal correction to Energy= 0.080087 Thermal correction to Enthalpy= 0.081031 Thermal correction to Gibbs Free Energy= 0.049116 Sum of electronic and zero-point Energies= -264.289425 Sum of electronic and thermal Energies= -264.285186 Sum of electronic and thermal Enthalpies= -264.284241 Sum of electronic and thermal Free Energies= -264.316156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.255 15.562 67.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.054 Rotational 0.889 2.981 24.054 Vibrational 48.478 9.601 4.062 Vibration 1 0.746 1.524 1.060 Vibration 2 0.747 1.520 1.052 Q Log10(Q) Ln(Q) Total Bot 0.255866D-22 -22.591987 -52.019973 Total V=0 0.197298D+13 12.295123 28.310566 Vib (Bot) 0.225558D-34 -34.646741 -79.777069 Vib (Bot) 1 0.483958D+00 -0.315192 -0.725756 Vib (Bot) 2 0.480939D+00 -0.317910 -0.732016 Vib (V=0) 0.173928D+01 0.240369 0.553470 Vib (V=0) 1 0.119586D+01 0.077679 0.178862 Vib (V=0) 2 0.119376D+01 0.076917 0.177107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281445D+08 7.449394 17.152863 Rotational 0.403051D+05 4.605360 10.604233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000214 0.000000000 0.000000251 2 6 0.000000214 0.000000000 -0.000000251 3 6 -0.000000558 -0.000000000 0.000000201 4 7 0.000000161 0.000000000 -0.000000112 5 7 0.000000161 -0.000000000 0.000000112 6 6 -0.000000558 -0.000000000 -0.000000201 7 1 0.000000241 0.000000000 -0.000000003 8 1 0.000000241 0.000000000 0.000000003 9 1 -0.000000058 -0.000000000 -0.000000140 10 1 -0.000000058 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000558 RMS 0.000000197 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Settings for Anharmonic Calculations ================================================== Using the following non-standard input for DiNa: ------------------------------------------------ Print=(ITop=Ir) --- end of non-standard input. ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 0.0000000000000 0.6891123368116 1.2231676641402 C 0.0000000000000 -0.6891123368116 1.2231676641402 C 0.0000000000000 -1.3204045120329 -0.0193000508625 N -0.0000000000000 -0.6658117308249 -1.1782250417497 N -0.0000000000000 0.6658117308249 -1.1782250417497 C -0.0000000000000 1.3204045120329 -0.0193000508625 H -0.0000000000000 2.4016633884499 -0.1030711813898 H 0.0000000000000 -2.4016633884499 -0.1030711813898 H 0.0000000000000 -1.2665210710358 2.1394971710404 H 0.0000000000000 1.2665210710358 2.1394971710404 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C2V Rotor Type : Asymmetric Top Asymm. param. : Kappa = 0.835622 Inertia moments : X= 587.64652 , Y= 300.12214 , Z= 287.52437 Representation was defined externally Representation : Ir Representation, Iz < Ix < Iy NOTE: The requested rotor type representation does not match the current geometry. The reference geometry will be reoriented. ================================================== Modified Orientation of the Reference Geometry ================================================== Atom X Y Z ---------------------------------------------------------------- C 0.0000000000000 1.2231676641402 0.6891123368116 C 0.0000000000000 1.2231676641402 -0.6891123368116 C 0.0000000000000 -0.0193000508625 -1.3204045120329 N -0.0000000000000 -1.1782250417497 -0.6658117308249 N -0.0000000000000 -1.1782250417497 0.6658117308249 C -0.0000000000000 -0.0193000508625 1.3204045120329 H -0.0000000000000 -0.1030711813898 2.4016633884499 H 0.0000000000000 -0.1030711813898 -2.4016633884499 H 0.0000000000000 2.1394971710404 -1.2665210710358 H 0.0000000000000 2.1394971710404 1.2665210710358 ---------------------------------------------------------------- Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X 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 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A1 ----------------- Z Translation 9 Vibrations with frequencies: 3192.82 3167.40 1608.55 1480.00 1177.15 1173.83 1088.76 1005.80 683.14 Representation A2 ----------------- X Rotation 4 Vibrations with frequencies: 1015.30 942.35 774.45 376.79 Representation B1 ----------------- X Translation Y Rotation 3 Vibrations with frequencies: 980.32 759.83 374.92 Representation B2 ----------------- Y Translation Z Rotation 8 Vibrations with frequencies: 3180.21 3163.07 1602.17 1445.16 1314.55 1086.21 1062.75 637.44 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) | 16| 13| 24| 9| 15| 12| 11| 14| 8| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 10| 23| 22| 7| 6| 5| 21| 20| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 19| 3| 18| 2| 17| 1| ----+------+------+------+------+------+------+ 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: 900 203 Third derivatives : 2600 729 Fourth derivatives: total 17550 4715 (ii|jj) 300 300 (ii|jk) 6624 1752 ================================================== 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 0.000000D+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 0.154565D-01 0.142853D-01 0.543287D+00 0.462072D+00 0.279397D+00 18 -0.961565D-02 -0.211523D-02 0.107835D+00 -0.646511D+00 0.582671D+00 19 0.180274D+00 -0.560935D+00 -0.552856D+00 -0.198361D+00 -0.558462D-01 20 0.835794D+00 0.142117D+00 -0.294620D-01 -0.267787D+00 0.120550D+00 21 -0.201795D+00 -0.697347D+00 0.160657D+00 -0.289058D+00 0.170868D+00 22 0.416303D+00 -0.353314D+00 0.231348D+00 0.312120D+00 0.434699D+00 23 0.189970D+00 -0.460919D-01 0.215360D+00 0.105623D+00 -0.478295D+00 24 0.510734D-01 -0.216582D+00 0.510827D+00 -0.251247D+00 -0.306328D+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 0.000000D+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 0.452794D+00 0.412333D+00 0.130708D+00 -0.143864D+00 0.000000D+00 18 0.365678D+00 -0.265188D+00 -0.165777D-01 -0.162701D+00 0.000000D+00 19 -0.239189D+00 -0.464259D-01 -0.416342D-01 0.493596D+00 0.000000D+00 20 -0.638744D-01 -0.416913D+00 -0.131674D-01 -0.126770D+00 0.000000D+00 21 -0.126560D+00 -0.244662D+00 -0.108269D+00 -0.496815D+00 0.000000D+00 22 -0.392851D+00 -0.380351D+00 0.862257D-01 -0.235634D+00 0.000000D+00 23 0.518255D+00 -0.499373D+00 0.394898D+00 -0.397382D-01 0.000000D+00 24 -0.378165D+00 0.181707D-02 0.712595D-01 -0.620070D+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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 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 -0.252521D+00 0.648404D+00 0.520451D+00 0.631706D-01 0.276053D+00 11 0.523845D+00 0.681138D+00 -0.221855D+00 0.152163D-01 -0.214616D+00 12 0.854890D-02 0.132486D+00 -0.660635D+00 0.384729D+00 0.137394D+00 13 -0.732247D-01 0.109549D+00 -0.282981D+00 -0.202611D+00 0.398436D+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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 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 0.398584D+00 0.356302D-01 0.139287D-01 0.663904D-01 0.000000D+00 11 -0.307278D+00 0.189055D-01 -0.127267D+00 -0.234844D+00 0.000000D+00 12 0.440844D+00 -0.146967D+00 -0.986685D-01 0.391619D+00 0.000000D+00 13 -0.165009D+00 0.710068D+00 0.401695D+00 -0.998610D-01 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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+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 -0.196388D+00 -0.660370D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.819130D+00 0.224438D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 -0.136514D+00 0.282149D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 -0.469481D+00 0.511947D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 -0.455041D-01 0.722639D-02 22 0.000000D+00 0.000000D+00 0.000000D+00 0.220561D-01 0.358825D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 -0.199671D+00 0.138139D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.947866D-01 -0.154763D+00 16 17 18 19 20 16 0.000000D+00 17 -0.573227D-01 0.000000D+00 18 0.258733D+00 0.000000D+00 0.000000D+00 19 0.242513D-01 0.000000D+00 0.000000D+00 0.000000D+00 20 0.259591D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.376972D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 -0.783858D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.324196D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 -0.122980D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+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 0.452319D+00 -0.645987D-01 -0.140395D-01 -0.741726D+00 0.231541D+00 15 -0.648449D+00 0.248255D+00 -0.356479D+00 -0.454730D+00 -0.490400D-01 16 0.123472D+00 -0.253491D-01 0.750576D-01 0.187236D+00 0.721129D+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 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 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 0.000000D+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 0.355314D+00 -0.176146D+00 -0.926503D-01 0.146317D+00 0.000000D+00 15 -0.190142D+00 -0.354934D+00 -0.348444D-01 -0.135188D+00 0.000000D+00 16 -0.482040D+00 -0.430057D+00 0.428786D-02 -0.778774D-01 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.605136D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.322412D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.539842D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.152720D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.358349D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.258672D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100501D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.983949D-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 0.000000D+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 0.353589D+00 -0.414610D-01 -0.151598D+00 0.000000D+00 0.000000D+00 18 0.305812D+00 -0.259796D-01 -0.931065D-01 0.000000D+00 0.000000D+00 19 -0.367788D+00 0.664264D+00 0.123371D+00 0.000000D+00 0.000000D+00 20 0.579312D+00 -0.158209D+00 0.247058D+00 0.000000D+00 0.000000D+00 21 -0.515438D+00 -0.520344D+00 0.301282D-01 0.000000D+00 0.000000D+00 22 0.173873D-01 -0.217338D+00 -0.288114D+00 0.000000D+00 0.000000D+00 23 0.154993D-01 0.153428D+00 -0.894575D+00 0.000000D+00 0.000000D+00 24 0.210630D+00 0.435656D+00 -0.889308D-01 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 72 Coriolis couplings larger than .100D-02 along the X axis 60 Coriolis couplings larger than .100D-02 along the Y axis 59 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.264365D+03 : : (cm-1): -0.120454D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 17 1 0.01546 x 17 2 0.01429 x 17 3 0.54329 x 17 4 0.46207 x 17 5 0.27940 x 17 6 0.45279 x 17 7 0.41233 x 17 8 0.13071 x 17 9 -0.14386 x 18 1 -0.00962 x 18 2 -0.00212 x 18 3 0.10784 x 18 4 -0.64651 x 18 5 0.58267 x 18 6 0.36568 x 18 7 -0.26519 x 18 8 -0.01658 x 18 9 -0.16270 x 19 1 0.18027 x 19 2 -0.56094 x 19 3 -0.55286 x 19 4 -0.19836 x 19 5 -0.05585 x 19 6 -0.23919 x 19 7 -0.04643 x 19 8 -0.04163 x 19 9 0.49360 x 20 1 0.83579 x 20 2 0.14212 x 20 3 -0.02946 x 20 4 -0.26779 x 20 5 0.12055 x 20 6 -0.06387 x 20 7 -0.41691 x 20 8 -0.01317 x 20 9 -0.12677 x 21 1 -0.20180 x 21 2 -0.69735 x 21 3 0.16066 x 21 4 -0.28906 x 21 5 0.17087 x 21 6 -0.12656 x 21 7 -0.24466 x 21 8 -0.10827 x 21 9 -0.49682 x 22 1 0.41630 x 22 2 -0.35331 x 22 3 0.23135 x 22 4 0.31212 x 22 5 0.43470 x 22 6 -0.39285 x 22 7 -0.38035 x 22 8 0.08623 x 22 9 -0.23563 x 23 1 0.18997 x 23 2 -0.04609 x 23 3 0.21536 x 23 4 0.10562 x 23 5 -0.47829 x 23 6 0.51825 x 23 7 -0.49937 x 23 8 0.39490 x 23 9 -0.03974 x 24 1 0.05107 x 24 2 -0.21658 x 24 3 0.51083 x 24 4 -0.25125 x 24 5 -0.30633 x 24 6 -0.37817 x 24 7 0.00182 x 24 8 0.07126 x 24 9 -0.62007 y 10 1 -0.25252 y 10 2 0.64840 y 10 3 0.52045 y 10 4 0.06317 y 10 5 0.27605 y 10 6 0.39858 y 10 7 0.03563 y 10 8 0.01393 y 10 9 0.06639 y 11 1 0.52385 y 11 2 0.68114 y 11 3 -0.22186 y 11 4 0.01522 y 11 5 -0.21462 y 11 6 -0.30728 y 11 7 0.01891 y 11 8 -0.12727 y 11 9 -0.23484 y 12 1 0.00855 y 12 2 0.13249 y 12 3 -0.66063 y 12 4 0.38473 y 12 5 0.13739 y 12 6 0.44084 y 12 7 -0.14697 y 12 8 -0.09867 y 12 9 0.39162 y 13 1 -0.07322 y 13 2 0.10955 y 13 3 -0.28298 y 13 4 -0.20261 y 13 5 0.39844 y 13 6 -0.16501 y 13 7 0.71007 y 13 8 0.40170 y 13 9 -0.09986 y 17 14 -0.19639 y 17 15 -0.66037 y 17 16 -0.05732 y 18 14 0.81913 y 18 15 0.22444 y 18 16 0.25873 y 19 14 -0.13651 y 19 15 0.28215 y 19 16 0.02425 y 20 14 -0.46948 y 20 15 0.51195 y 20 16 0.25959 y 21 14 -0.04550 y 21 15 0.00723 y 21 16 0.37697 y 22 14 0.02206 y 22 15 0.35882 y 22 16 -0.78386 y 23 14 -0.19967 y 23 15 0.13814 y 23 16 0.32420 y 24 14 0.09479 y 24 15 -0.15476 y 24 16 -0.01230 z 14 1 0.45232 z 14 2 -0.06460 z 14 3 -0.01404 z 14 4 -0.74173 z 14 5 0.23154 z 14 6 0.35531 z 14 7 -0.17615 z 14 8 -0.09265 z 14 9 0.14632 z 15 1 -0.64845 z 15 2 0.24825 z 15 3 -0.35648 z 15 4 -0.45473 z 15 5 -0.04904 z 15 6 -0.19014 z 15 7 -0.35493 z 15 8 -0.03484 z 15 9 -0.13519 z 16 1 0.12347 z 16 2 -0.02535 z 16 3 0.07506 z 16 4 0.18724 z 16 5 0.72113 z 16 6 -0.48204 z 16 7 -0.43006 z 16 8 0.00429 z 16 9 -0.07788 z 17 10 -0.60514 z 17 11 0.35359 z 17 12 -0.04146 z 17 13 -0.15160 z 18 10 -0.32241 z 18 11 0.30581 z 18 12 -0.02598 z 18 13 -0.09311 z 19 10 -0.53984 z 19 11 -0.36779 z 19 12 0.66426 z 19 13 0.12337 z 20 10 -0.15272 z 20 11 0.57931 z 20 12 -0.15821 z 20 13 0.24706 z 21 10 -0.35835 z 21 11 -0.51544 z 21 12 -0.52034 z 21 13 0.03013 z 22 10 -0.25867 z 22 11 0.01739 z 22 12 -0.21734 z 22 13 -0.28811 z 23 10 0.10050 z 23 11 0.01550 z 23 12 0.15343 z 23 13 -0.89458 z 24 10 0.09839 z 24 11 0.21063 z 24 12 0.43566 z 24 13 -0.08893 Num. of Coriolis couplings larger than 0.100D-02: 191 over 900 ........................................................ : 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 3192.82098 6.00619 0.38578 2 2 3167.39861 5.91093 0.37966 3 3 1608.54673 1.52447 0.09792 4 4 1479.99673 1.29054 0.08289 5 5 1177.14679 0.81642 0.05244 6 6 1173.83253 0.81183 0.05214 7 7 1088.76443 0.69842 0.04486 8 8 1005.79663 0.59603 0.03828 9 9 683.13820 0.27496 0.01766 10 10 1015.30042 0.60735 0.03901 11 11 942.34927 0.52321 0.03361 12 12 774.44547 0.35337 0.02270 13 13 376.78535 0.08364 0.00537 14 14 980.31614 0.56622 0.03637 15 15 759.83500 0.34016 0.02185 16 16 374.91849 0.08282 0.00532 17 17 3180.20524 5.95882 0.38274 18 18 3163.06837 5.89478 0.37862 19 19 1602.16547 1.51239 0.09714 20 20 1445.15994 1.23050 0.07904 21 21 1314.54607 1.01813 0.06539 22 22 1086.20857 0.69515 0.04465 23 23 1062.74584 0.66544 0.04274 24 24 637.43850 0.23940 0.01538 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : 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 1225.26391 22.42996 0.76238 2 1 1 -258.14985 -4.70690 -0.15998 2 2 1 488.56734 8.87261 0.30157 2 2 2 1163.42978 21.04414 0.71528 3 1 1 20.93427 0.27201 0.00925 3 2 1 -6.43744 -0.08331 -0.00283 3 2 2 6.72491 0.08668 0.00295 3 3 1 -103.64579 -0.95589 -0.03249 3 3 2 32.64900 0.29991 0.01019 3 3 3 194.08012 1.27048 0.04318 4 1 1 27.83751 0.34695 0.01179 4 2 1 -1.08714 -0.01350 -0.00046 4 2 2 21.97866 0.27175 0.00924 4 3 1 -3.90653 -0.03456 -0.00117 4 3 2 -35.93562 -0.31664 -0.01076 4 3 3 -16.25078 -0.10204 -0.00347 4 4 1 -53.66518 -0.45538 -0.01548 4 4 2 -172.20069 -1.45541 -0.04947 4 4 3 -25.90097 -0.15600 -0.00530 4 4 4 34.12052 0.19713 0.00670 5 1 1 -1.53900 -0.01711 -0.00058 5 2 1 3.80106 0.04208 0.00143 5 2 2 1.87667 0.02069 0.00070 5 3 1 -68.22800 -0.53829 -0.01830 5 3 2 40.21971 0.31605 0.01074 5 3 3 -72.02039 -0.40331 -0.01371 5 4 1 17.88053 0.13532 0.00460 5 4 2 71.73368 0.54070 0.01838 5 4 3 -17.72343 -0.09520 -0.00324 5 4 4 21.58823 0.11123 0.00378 5 5 1 -129.99032 -0.87734 -0.02982 5 5 2 -10.07127 -0.06770 -0.00230 5 5 3 -10.72917 -0.05140 -0.00175 5 5 4 31.51594 0.14482 0.00492 5 5 5 -21.03692 -0.08621 -0.00293 6 1 1 -0.69383 -0.00770 -0.00026 6 2 1 -9.99230 -0.11047 -0.00375 6 2 2 -27.68750 -0.30488 -0.01036 6 3 1 -106.72591 -0.84084 -0.02858 6 3 2 37.40860 0.29355 0.00998 6 3 3 34.83551 0.19480 0.00662 6 4 1 10.65700 0.08054 0.00274 6 4 2 32.12041 0.24177 0.00822 6 4 3 59.42584 0.31876 0.01083 6 4 4 -36.82306 -0.18946 -0.00644 6 5 1 -120.98442 -0.81540 -0.02771 6 5 2 31.20444 0.20947 0.00712 6 5 3 60.54640 0.28964 0.00984 6 5 4 -11.51913 -0.05286 -0.00180 6 5 5 52.20727 0.21365 0.00726 6 6 1 -144.39707 -0.97183 -0.03303 6 6 2 36.46987 0.24447 0.00831 6 6 3 -68.98963 -0.32957 -0.01120 6 6 4 -67.39590 -0.30882 -0.01050 6 6 5 -118.61829 -0.48474 -0.01648 6 6 6 146.91406 0.59953 0.02038 7 1 1 -30.17596 -0.32258 -0.01096 7 2 1 8.61688 0.09175 0.00312 7 2 2 -1.17875 -0.01250 -0.00042 7 3 1 -28.29211 -0.21467 -0.00730 7 3 2 -17.49109 -0.13219 -0.00449 7 3 3 -170.75120 -0.91961 -0.03126 7 4 1 -36.41268 -0.26502 -0.00901 7 4 2 -115.06506 -0.83412 -0.02835 7 4 3 -12.36796 -0.06389 -0.00217 7 4 4 6.65123 0.03296 0.00112 7 5 1 -29.93751 -0.19432 -0.00660 7 5 2 77.93439 0.50385 0.01713 7 5 3 69.88387 0.32197 0.01094 7 5 4 -33.36366 -0.14744 -0.00501 7 5 5 -74.93717 -0.29535 -0.01004 7 6 1 -43.41427 -0.28140 -0.00956 7 6 2 28.84114 0.18620 0.00633 7 6 3 -41.39906 -0.19046 -0.00647 7 6 4 77.05990 0.34007 0.01156 7 6 5 35.17292 0.13843 0.00471 7 6 6 -19.98055 -0.07853 -0.00267 7 7 1 -57.37303 -0.35815 -0.01217 7 7 2 -79.10303 -0.49183 -0.01672 7 7 3 119.24791 0.52837 0.01796 7 7 4 -41.56723 -0.17667 -0.00600 7 7 5 -48.92139 -0.18543 -0.00630 7 7 6 -38.07427 -0.14411 -0.00490 7 7 7 -45.32833 -0.16524 -0.00562 8 1 1 22.96084 0.23591 0.00802 8 2 1 3.20613 0.03281 0.00112 8 2 2 27.08622 0.27609 0.00938 8 3 1 -15.01524 -0.10950 -0.00372 8 3 2 -1.02716 -0.00746 -0.00025 8 3 3 74.09852 0.38356 0.01304 8 4 1 -15.00977 -0.10500 -0.00357 8 4 2 -28.51631 -0.19869 -0.00675 8 4 3 -51.40221 -0.25522 -0.00867 8 4 4 111.30169 0.53010 0.01802 8 5 1 -23.11605 -0.14421 -0.00490 8 5 2 17.34029 0.10775 0.00366 8 5 3 -19.12438 -0.08469 -0.00288 8 5 4 39.75090 0.16884 0.00574 8 5 5 61.51903 0.23304 0.00792 8 6 1 -20.03885 -0.12484 -0.00424 8 6 2 13.69286 0.08497 0.00289 8 6 3 -33.61085 -0.14862 -0.00505 8 6 4 23.19741 0.09839 0.00334 8 6 5 -53.86330 -0.20375 -0.00693 8 6 6 139.43554 0.52671 0.01790 8 7 1 -9.90056 -0.05940 -0.00202 8 7 2 -15.39720 -0.09201 -0.00313 8 7 3 44.15029 0.18802 0.00639 8 7 4 -75.74832 -0.30943 -0.01052 8 7 5 -17.28137 -0.06296 -0.00214 8 7 6 -67.11010 -0.24415 -0.00830 8 7 7 93.62248 0.32802 0.01115 8 8 1 -13.66646 -0.07881 -0.00268 8 8 2 -8.18240 -0.04700 -0.00160 8 8 3 16.14916 0.06610 0.00225 8 8 4 -42.21824 -0.16576 -0.00563 8 8 5 20.86877 0.07307 0.00248 8 8 6 -110.12681 -0.38507 -0.01309 8 8 7 63.07958 0.21242 0.00722 8 8 8 201.31929 0.65161 0.02215 9 1 1 -3.32447 -0.02815 -0.00096 9 2 1 1.28829 0.01087 0.00037 9 2 2 -0.80086 -0.00673 -0.00023 9 3 1 63.73359 0.38306 0.01302 9 3 2 -18.01460 -0.10784 -0.00367 9 3 3 -5.66322 -0.02416 -0.00082 9 4 1 -4.84411 -0.02793 -0.00095 9 4 2 -27.90312 -0.16022 -0.00545 9 4 3 -18.38792 -0.07524 -0.00256 9 4 4 -7.69388 -0.03020 -0.00103 9 5 1 74.16886 0.38134 0.01296 9 5 2 -13.43133 -0.06878 -0.00234 9 5 3 7.74131 0.02825 0.00096 9 5 4 22.71416 0.07951 0.00270 9 5 5 3.05810 0.00955 0.00032 9 6 1 79.59316 0.40866 0.01389 9 6 2 -22.34428 -0.11426 -0.00388 9 6 3 -0.82153 -0.00299 -0.00010 9 6 4 -9.05427 -0.03165 -0.00108 9 6 5 3.66149 0.01141 0.00039 9 6 6 21.88598 0.06813 0.00232 9 7 1 20.99439 0.10381 0.00353 9 7 2 -20.61408 -0.10153 -0.00345 9 7 3 26.31162 0.09235 0.00314 9 7 4 -4.51835 -0.01521 -0.00052 9 7 5 11.77324 0.03535 0.00120 9 7 6 -3.96714 -0.01189 -0.00040 9 7 7 -26.76367 -0.07728 -0.00263 9 8 1 12.83991 0.06102 0.00207 9 8 2 -10.79961 -0.05112 -0.00174 9 8 3 -15.61278 -0.05267 -0.00179 9 8 4 22.64190 0.07326 0.00249 9 8 5 22.05125 0.06363 0.00216 9 8 6 4.92425 0.01419 0.00048 9 8 7 -13.46905 -0.03738 -0.00127 9 9 1 -41.22407 -0.16147 -0.00549 9 9 2 8.38405 0.03271 0.00111 9 9 3 6.95436 0.01933 0.00066 9 9 4 -6.39543 -0.01705 -0.00058 9 9 5 -2.13166 -0.00507 -0.00017 9 9 6 -2.45762 -0.00584 -0.00020 9 9 7 -7.79765 -0.01784 -0.00061 9 9 8 15.72057 0.03456 0.00117 9 9 9 -6.69604 -0.01213 -0.00041 10 10 1 -367.87655 -2.14151 -0.07279 10 10 2 -44.82129 -0.25988 -0.00883 10 10 4 -3.11966 -0.01236 -0.00042 10 10 5 2.75777 0.00975 0.00033 10 10 6 -0.97538 -0.00344 -0.00012 10 10 7 -16.72862 -0.05687 -0.00193 10 10 8 6.68060 0.02183 0.00074 10 10 9 1.42066 0.00383 0.00013 11 10 1 164.20766 0.92092 0.03130 11 10 2 -310.33033 -1.73347 -0.05892 11 10 3 -16.85955 -0.06711 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20 8 -7.70458 -0.03073 -0.00104 23 20 9 -3.54075 -0.01164 -0.00040 23 21 1 1.56247 0.01059 0.00036 23 21 2 3.87525 0.02616 0.00089 23 21 3 23.67783 0.11389 0.00387 23 21 4 5.19516 0.02397 0.00081 23 21 5 22.61871 0.09307 0.00316 23 21 6 -47.12824 -0.19365 -0.00658 23 21 7 24.52145 0.09704 0.00330 23 21 8 3.50203 0.01332 0.00045 23 21 9 -3.90469 -0.01224 -0.00042 23 22 1 -48.69087 -0.29995 -0.01019 23 22 2 9.37597 0.05753 0.00196 23 22 3 -26.98386 -0.11799 -0.00401 23 22 4 25.88191 0.10855 0.00369 23 22 5 21.81465 0.08160 0.00277 23 22 6 25.41213 0.09492 0.00323 23 22 7 -7.21131 -0.02594 -0.00088 23 22 8 18.74390 0.06481 0.00220 23 22 9 17.23770 0.04912 0.00167 23 23 1 -9.77989 -0.05959 -0.00203 23 23 2 7.25158 0.04401 0.00150 23 23 3 -22.88069 -0.09896 -0.00336 23 23 4 23.88393 0.09908 0.00337 23 23 5 12.54140 0.04640 0.00158 23 23 6 26.02329 0.09615 0.00327 23 23 7 -11.42442 -0.04065 -0.00138 23 23 8 27.34139 0.09351 0.00318 23 23 9 2.61424 0.00737 0.00025 24 14 10 -7.06963 -0.01807 -0.00061 24 14 11 1.20456 0.00297 0.00010 24 14 12 4.83750 0.01080 0.00037 24 14 13 -9.49820 -0.01479 -0.00050 24 15 10 8.32211 0.01873 0.00064 24 15 12 -5.07280 -0.00997 -0.00034 24 15 13 -11.98388 -0.01643 -0.00056 24 16 10 -5.92587 -0.00937 -0.00032 24 16 12 3.02465 0.00418 0.00014 24 16 13 -14.66859 -0.01412 -0.00048 24 17 1 -1.90450 -0.01555 -0.00053 24 17 2 1.94397 0.01581 0.00054 24 17 3 -12.30528 -0.07130 -0.00242 24 17 4 50.50421 0.28070 0.00954 24 17 5 -58.21148 -0.28854 -0.00981 24 17 6 -45.91008 -0.22725 -0.00772 24 17 7 12.16312 0.05798 0.00197 24 17 8 -1.03905 -0.00476 -0.00016 24 17 9 26.36771 0.09957 0.00338 24 18 1 -2.30467 -0.01876 -0.00064 24 18 2 -0.97503 -0.00791 -0.00027 24 18 3 -32.68220 -0.18886 -0.00642 24 18 4 -75.65723 -0.41936 -0.01425 24 18 5 13.22376 0.06537 0.00222 24 18 6 -15.12660 -0.07467 -0.00254 24 18 7 -63.72416 -0.30296 -0.01030 24 18 8 -12.06203 -0.05512 -0.00187 24 18 9 4.55889 0.01717 0.00058 24 19 1 -43.96473 -0.25474 -0.00866 24 19 2 -44.61709 -0.25749 -0.00875 24 19 4 -5.70073 -0.02249 -0.00076 24 19 5 -1.46384 -0.00515 -0.00018 24 19 6 16.31352 0.05731 0.00195 24 19 7 -11.92511 -0.04035 -0.00137 24 19 8 21.61359 0.07029 0.00239 24 19 9 20.45365 0.05482 0.00186 24 20 1 -35.89620 -0.19754 -0.00671 24 20 2 58.87785 0.32271 0.01097 24 20 3 17.08467 0.06673 0.00227 24 20 4 21.95107 0.08224 0.00280 24 20 5 33.15776 0.11079 0.00377 24 20 6 -6.33743 -0.02115 -0.00072 24 20 7 -4.31210 -0.01386 -0.00047 24 20 8 -5.67281 -0.01752 -0.00060 24 20 9 -6.84630 -0.01743 -0.00059 24 21 1 -25.43820 -0.13351 -0.00454 24 21 2 -80.25205 -0.41952 -0.01426 24 21 3 2.65127 0.00988 0.00034 24 21 4 17.70045 0.06325 0.00215 24 21 5 7.69389 0.02452 0.00083 24 21 6 -1.03965 -0.00331 -0.00011 24 21 7 0.47458 0.00145 0.00005 24 21 8 -15.60671 -0.04597 -0.00156 24 21 9 -8.43347 -0.02047 -0.00070 24 22 1 -47.41250 -0.22620 -0.00769 24 22 2 -16.54517 -0.07862 -0.00267 24 22 3 -0.95856 -0.00325 -0.00011 24 22 4 -13.01876 -0.04229 -0.00144 24 22 5 11.06114 0.03204 0.00109 24 22 6 19.92396 0.05764 0.00196 24 22 7 27.35477 0.07621 0.00259 24 22 8 4.20955 0.01127 0.00038 24 22 9 -5.64101 -0.01245 -0.00042 24 23 1 -10.30132 -0.04861 -0.00165 24 23 2 0.41388 0.00195 0.00007 24 23 3 -8.34001 -0.02794 -0.00095 24 23 4 -17.51915 -0.05629 -0.00191 24 23 5 -0.85402 -0.00245 -0.00008 24 23 6 23.86606 0.06829 0.00232 24 23 7 8.79293 0.02423 0.00082 24 23 9 9.19036 0.02006 0.00068 24 24 1 -22.17135 -0.08103 -0.00275 24 24 2 -30.49481 -0.11101 -0.00377 24 24 3 -14.36667 -0.03727 -0.00127 24 24 4 9.93121 0.02471 0.00084 24 24 5 6.54315 0.01452 0.00049 24 24 6 2.17567 0.00482 0.00016 24 24 7 0.66179 0.00141 0.00005 24 24 8 9.91226 0.02033 0.00069 Num. of 3rd derivatives larger than 0.371D-04: 715 over 2600 ........................................................ : : : 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 1 451.34470 80.40466 1.44619 2 1 1 1 -126.53296 -22.45125 -0.40382 2 2 1 1 87.70665 15.50007 0.27879 2 2 2 1 127.18226 22.38678 0.40266 2 2 2 2 459.61729 80.57968 1.44934 3 1 1 1 9.42483 1.19172 0.02143 3 2 1 1 -3.34975 -0.42187 -0.00759 3 2 2 1 1.19022 0.14930 0.00269 3 2 2 2 -1.53153 -0.19135 -0.00344 3 3 1 1 -54.61327 -4.90151 -0.08816 3 3 2 1 14.37075 1.28462 0.02311 3 3 2 2 -13.58111 -1.20919 -0.02175 3 3 3 1 -7.15934 -0.45607 -0.00820 3 3 3 2 -0.58600 -0.03718 -0.00067 3 3 3 3 48.20598 2.17968 0.03920 4 1 1 1 9.97659 1.21004 0.02176 4 2 1 1 -1.45786 -0.17611 -0.00317 4 2 2 1 4.33411 0.52149 0.00938 4 2 2 2 7.58767 0.90932 0.01636 4 3 1 1 -6.44893 -0.55518 -0.00999 4 3 2 2 -30.45286 -2.60077 -0.04678 4 3 3 1 -1.05086 -0.06421 -0.00115 4 3 3 2 -0.94827 -0.05771 -0.00104 4 3 3 3 -0.18923 -0.00821 -0.00015 4 4 1 1 -13.72437 -1.13332 -0.02038 4 4 2 1 -41.31124 -3.39775 -0.06111 4 4 2 2 -135.01517 -11.06037 -0.19894 4 4 3 2 -3.36059 -0.19619 -0.00353 4 4 3 3 4.42556 0.18411 0.00331 4 4 4 1 -0.41597 -0.02339 -0.00042 4 4 4 2 -0.50198 -0.02811 -0.00051 4 4 4 3 -0.12623 -0.00504 -0.00009 4 4 4 4 40.48278 1.54959 0.02787 5 1 1 1 0.37305 0.04035 0.00073 5 2 1 1 -0.88471 -0.09532 -0.00171 5 2 2 1 -0.13641 -0.01464 -0.00026 5 2 2 2 -1.05650 -0.11292 -0.00203 5 3 1 1 -65.15866 -5.00268 -0.08998 5 3 2 2 8.04736 0.61293 0.01102 5 3 3 1 3.82475 0.20843 0.00375 5 3 3 2 0.38511 0.02090 0.00038 5 3 3 3 -12.21153 -0.47235 -0.00850 5 4 1 1 1.48653 0.10948 0.00197 5 4 2 2 64.88491 4.74041 0.08526 5 4 3 3 4.14271 0.15370 0.00276 5 4 4 1 -0.93265 -0.04676 -0.00084 5 4 4 2 -2.08325 -0.10404 -0.00187 5 4 4 3 -7.64194 -0.27197 -0.00489 5 4 4 4 -14.95369 -0.51048 -0.00918 5 5 1 1 -86.31885 -5.66937 -0.10197 5 5 2 1 16.04867 1.04986 0.01888 5 5 2 2 -40.97021 -2.66947 -0.04801 5 5 3 1 1.01533 0.04733 0.00085 5 5 3 2 -0.41020 -0.01905 -0.00034 5 5 3 3 21.70119 0.71808 0.01292 5 5 4 1 0.27035 0.01209 0.00022 5 5 4 2 1.86208 0.08293 0.00149 5 5 4 3 -2.00340 -0.06359 -0.00114 5 5 4 4 11.91126 0.36264 0.00652 5 5 5 1 0.93799 0.03741 0.00067 5 5 5 2 -2.48161 -0.09857 -0.00177 5 5 5 3 9.29738 0.26318 0.00473 5 5 5 4 -1.21496 -0.03299 -0.00059 5 5 5 5 42.65020 1.03278 0.01858 6 1 1 1 1.11982 0.12096 0.00218 6 2 1 1 -1.93880 -0.20859 -0.00375 6 2 2 1 -2.03820 -0.21841 -0.00393 6 2 2 2 -8.75411 -0.93431 -0.01680 6 3 1 1 -71.34935 -5.47026 -0.09839 6 3 2 2 -3.86449 -0.29393 -0.00529 6 3 3 1 -0.68054 -0.03703 -0.00067 6 3 3 2 0.55790 0.03024 0.00054 6 3 3 3 11.78057 0.45503 0.00818 6 4 1 1 -3.40628 -0.25050 -0.00451 6 4 2 2 12.37769 0.90302 0.01624 6 4 3 3 -2.46276 -0.09125 -0.00164 6 4 4 1 2.24885 0.11260 0.00203 6 4 4 2 6.35986 0.31717 0.00570 6 4 4 3 -0.82100 -0.02918 -0.00052 6 4 4 4 -0.80945 -0.02759 -0.00050 6 5 1 1 -89.56122 -5.87404 -0.10565 6 5 2 2 -13.90059 -0.90444 -0.01627 6 5 3 3 2.42352 0.08008 0.00144 6 5 4 4 0.28127 0.00855 0.00015 6 5 5 1 1.21063 0.04821 0.00087 6 5 5 2 0.62000 0.02459 0.00044 6 5 5 3 14.56179 0.41161 0.00740 6 5 5 4 -9.41358 -0.25524 -0.00459 6 5 5 5 12.21912 0.29547 0.00531 6 6 1 1 -96.73280 -6.33546 -0.11395 6 6 2 1 29.51495 1.92535 0.03463 6 6 2 2 -12.45707 -0.80937 -0.01456 6 6 3 1 -0.13175 -0.00612 -0.00011 6 6 3 2 -0.07614 -0.00353 -0.00006 6 6 3 3 19.91995 0.65728 0.01182 6 6 4 1 -1.48993 -0.06644 -0.00119 6 6 4 2 1.11471 0.04951 0.00089 6 6 4 3 0.53175 0.01683 0.00030 6 6 4 4 6.55379 0.19897 0.00358 6 6 5 1 0.20171 0.00802 0.00014 6 6 5 2 0.63167 0.02502 0.00045 6 6 5 3 22.46583 0.63414 0.01141 6 6 5 4 11.19021 0.30298 0.00545 6 6 5 5 49.14276 1.18664 0.02134 6 6 6 1 -0.98160 -0.03898 -0.00070 6 6 6 2 -1.17275 -0.04639 -0.00083 6 6 6 3 -0.74058 -0.02087 -0.00038 6 6 6 4 -6.68610 -0.18077 -0.00325 6 6 6 5 -8.63331 -0.20817 -0.00374 6 6 6 6 89.52123 2.15557 0.03877 7 1 1 1 -9.70185 -1.00927 -0.01815 7 2 1 1 3.33141 0.34518 0.00621 7 2 2 1 -0.02814 -0.00290 -0.00005 7 2 2 2 0.62791 0.06454 0.00116 7 3 1 1 -28.70166 -2.11928 -0.03812 7 3 2 2 -23.62951 -1.73087 -0.03113 7 3 3 1 4.45336 0.23340 0.00420 7 3 3 2 -3.63221 -0.18960 -0.00341 7 3 3 3 -32.52416 -1.20989 -0.02176 7 4 1 1 -10.46350 -0.74109 -0.01333 7 4 2 2 -90.75272 -6.37652 -0.11469 7 4 3 3 0.50929 0.01817 0.00033 7 4 4 1 -0.26522 -0.01279 -0.00023 7 4 4 2 -1.28377 -0.06166 -0.00111 7 4 4 3 10.94996 0.37478 0.00674 7 4 4 4 20.00065 0.65664 0.01181 7 5 1 1 -28.69994 -1.81285 -0.03261 7 5 2 2 40.60526 2.54443 0.04577 7 5 3 3 17.89255 0.56939 0.01024 7 5 4 4 -14.20314 -0.41586 -0.00748 7 5 5 1 2.61197 0.10018 0.00180 7 5 5 2 0.55382 0.02116 0.00038 7 5 5 3 3.03725 0.08268 0.00149 7 5 5 4 8.10062 0.21153 0.00380 7 5 5 5 9.69275 0.22573 0.00406 7 6 1 1 -34.80446 -2.19535 -0.03949 7 6 2 2 5.26438 0.32942 0.00592 7 6 3 3 -1.39124 -0.04421 -0.00080 7 6 4 4 -9.53519 -0.27879 -0.00501 7 6 5 5 1.93752 0.04506 0.00081 7 6 6 1 1.06096 0.04058 0.00073 7 6 6 2 -0.55521 -0.02115 -0.00038 7 6 6 3 12.77642 0.34683 0.00624 7 6 6 4 -1.86615 -0.04859 -0.00087 7 6 6 5 19.92451 0.46270 0.00832 7 6 6 6 -8.92822 -0.20705 -0.00372 7 7 1 1 -19.08937 -1.15964 -0.02086 7 7 2 1 -14.47514 -0.87583 -0.01575 7 7 2 2 -62.23804 -3.75073 -0.06746 7 7 3 1 -3.90249 -0.16827 -0.00303 7 7 3 2 -0.70533 -0.03029 -0.00054 7 7 3 3 31.93417 0.97734 0.01758 7 7 4 1 -0.84577 -0.03498 -0.00063 7 7 4 2 -1.72891 -0.07122 -0.00128 7 7 4 3 -2.11537 -0.06210 -0.00112 7 7 4 4 25.57639 0.72021 0.01295 7 7 5 1 1.77628 0.06552 0.00118 7 7 5 2 -0.87087 -0.03199 -0.00058 7 7 5 3 -11.77312 -0.30823 -0.00554 7 7 5 4 -7.06473 -0.17742 -0.00319 7 7 5 5 16.36821 0.36660 0.00659 7 7 6 1 0.74908 0.02759 0.00050 7 7 6 2 2.40324 0.08817 0.00159 7 7 6 3 4.46739 0.11680 0.00210 7 7 6 4 3.33952 0.08375 0.00151 7 7 6 5 4.36873 0.09771 0.00176 7 7 6 6 14.62310 0.32659 0.00587 7 7 7 1 2.45837 0.08721 0.00157 7 7 7 2 -1.96501 -0.06943 -0.00125 7 7 7 3 -12.86495 -0.32393 -0.00583 7 7 7 4 6.56753 0.15862 0.00285 7 7 7 5 4.55810 0.09818 0.00177 7 7 7 6 -9.65713 -0.20772 -0.00374 7 7 7 7 32.16693 0.66635 0.01199 8 1 1 1 8.19138 0.81903 0.01473 8 2 1 1 -1.48345 -0.14773 -0.00266 8 2 2 1 4.12454 0.40911 0.00736 8 2 2 2 9.86448 0.97456 0.01753 8 3 1 1 -13.92505 -0.98825 -0.01778 8 3 2 2 -4.89618 -0.34471 -0.00620 8 3 3 1 -0.79426 -0.04001 -0.00072 8 3 3 2 0.87547 0.04392 0.00079 8 3 3 3 8.26901 0.29565 0.00532 8 4 1 1 -2.54505 -0.17325 -0.00312 8 4 2 2 -18.30568 -1.23623 -0.02224 8 4 3 3 -1.71129 -0.05869 -0.00106 8 4 4 1 -0.63954 -0.02964 -0.00053 8 4 4 2 -0.92037 -0.04249 -0.00076 8 4 4 3 0.99643 0.03278 0.00059 8 4 4 4 5.84228 0.18435 0.00332 8 5 1 1 -16.05811 -0.97491 -0.01754 8 5 2 2 7.17366 0.43205 0.00777 8 5 3 3 0.37225 0.01139 0.00020 8 5 4 4 1.84993 0.05206 0.00094 8 5 5 1 -1.47991 -0.05455 -0.00098 8 5 5 2 -0.53914 -0.01980 -0.00036 8 5 5 3 -1.60671 -0.04204 -0.00076 8 5 5 4 5.73728 0.14399 0.00259 8 5 5 5 8.66430 0.19394 0.00349 8 6 1 1 -17.72322 -1.07448 -0.01933 8 6 2 2 -0.36158 -0.02175 -0.00039 8 6 3 3 0.63229 0.01931 0.00035 8 6 4 4 -13.22703 -0.37171 -0.00669 8 6 5 5 2.26706 0.05067 0.00091 8 6 6 1 -1.41592 -0.05205 -0.00094 8 6 6 2 -0.46552 -0.01704 -0.00031 8 6 6 3 2.29371 0.05985 0.00108 8 6 6 4 -8.72617 -0.21839 -0.00393 8 6 6 5 5.12935 0.11449 0.00206 8 6 6 6 -2.87669 -0.06412 -0.00115 8 7 1 1 -8.08483 -0.47205 -0.00849 8 7 2 2 -12.82243 -0.74271 -0.01336 8 7 3 3 -1.26452 -0.03720 -0.00067 8 7 4 4 9.80072 0.26526 0.00477 8 7 5 5 -0.85743 -0.01846 -0.00033 8 7 6 6 12.52284 0.26882 0.00484 8 7 7 1 -0.65252 -0.02225 -0.00040 8 7 7 2 -1.03877 -0.03528 -0.00063 8 7 7 3 7.80457 0.18888 0.00340 8 7 7 4 -6.80739 -0.15802 -0.00284 8 7 7 5 0.36505 0.00756 0.00014 8 7 7 6 -12.72525 -0.26308 -0.00473 8 7 7 7 13.24264 0.26367 0.00474 8 8 1 1 -3.68410 -0.20675 -0.00372 8 8 2 1 0.42322 0.02366 0.00043 8 8 2 2 -3.05894 -0.17030 -0.00306 8 8 3 1 0.48403 0.01928 0.00035 8 8 3 2 -0.20879 -0.00828 -0.00015 8 8 3 3 6.28485 0.17769 0.00320 8 8 4 1 -1.09821 -0.04196 -0.00075 8 8 4 2 -0.43586 -0.01659 -0.00030 8 8 4 3 -10.43228 -0.28292 -0.00509 8 8 4 4 18.54860 0.48251 0.00868 8 8 5 1 -1.20630 -0.04110 -0.00074 8 8 5 3 -2.38043 -0.05757 -0.00104 8 8 5 4 4.70566 0.10917 0.00196 8 8 5 5 7.60967 0.15745 0.00283 8 8 6 1 0.13025 0.00443 0.00008 8 8 6 2 0.77305 0.02620 0.00047 8 8 6 3 -6.68065 -0.16135 -0.00290 8 8 6 4 10.31044 0.23886 0.00430 8 8 6 5 -6.15094 -0.12708 -0.00229 8 8 6 6 26.91673 0.55534 0.00999 8 8 7 1 0.34169 0.01120 0.00020 8 8 7 2 -0.11892 -0.00388 -0.00007 8 8 7 3 11.23447 0.26132 0.00470 8 8 7 4 -16.58430 -0.37002 -0.00666 8 8 7 5 -1.26494 -0.02517 -0.00045 8 8 7 6 -17.74269 -0.35255 -0.00634 8 8 7 7 19.85875 0.38003 0.00684 8 8 8 1 -1.19908 -0.03777 -0.00068 8 8 8 2 -0.81326 -0.02551 -0.00046 8 8 8 3 8.93440 0.19974 0.00359 8 8 8 4 -15.08450 -0.32348 -0.00582 8 8 8 5 5.20887 0.09962 0.00179 8 8 8 6 -29.28491 -0.55929 -0.01006 8 8 8 7 21.00332 0.38632 0.00695 8 8 8 8 40.04348 0.70791 0.01273 9 1 1 1 -0.44101 -0.03634 -0.00065 9 2 1 1 0.25427 0.02087 0.00038 9 2 2 1 -0.46813 -0.03827 -0.00069 9 2 2 2 -0.80851 -0.06583 -0.00118 9 3 1 1 34.10136 1.99453 0.03587 9 3 3 1 0.70485 0.02926 0.00053 9 3 3 2 -1.58289 -0.06545 -0.00118 9 3 3 3 -14.20531 -0.41858 -0.00753 9 4 1 1 0.90354 0.05069 0.00091 9 4 2 2 -13.69600 -0.76226 -0.01371 9 4 3 3 3.33241 0.09419 0.00169 9 4 4 1 -0.61312 -0.02342 -0.00042 9 4 4 2 -2.79065 -0.10617 -0.00191 9 4 4 3 -0.59806 -0.01621 -0.00029 9 4 4 4 7.05439 0.18345 0.00330 9 5 1 1 44.08463 2.20574 0.03967 9 5 2 2 11.28441 0.56011 0.01007 9 5 3 3 -2.98590 -0.07527 -0.00135 9 5 4 4 -0.18798 -0.00436 -0.00008 9 5 5 1 0.80247 0.02438 0.00044 9 5 5 2 -1.96801 -0.05955 -0.00107 9 5 5 3 -11.07357 -0.23879 -0.00429 9 5 5 4 3.54655 0.07336 0.00132 9 5 5 5 -12.95914 -0.23906 -0.00430 9 6 1 1 47.20982 2.35878 0.04243 9 6 2 2 5.97247 0.29603 0.00532 9 6 3 3 -7.62137 -0.19184 -0.00345 9 6 4 4 -2.44433 -0.05661 -0.00102 9 6 5 5 -16.11370 -0.29683 -0.00534 9 6 6 1 0.91839 0.02782 0.00050 9 6 6 2 -1.70327 -0.05139 -0.00092 9 6 6 3 -14.54359 -0.31273 -0.00562 9 6 6 4 2.05432 0.04237 0.00076 9 6 6 5 -15.49768 -0.28508 -0.00513 9 6 6 6 -11.29534 -0.20748 -0.00373 9 7 1 1 16.58984 0.79829 0.01436 9 7 2 2 -7.94821 -0.37942 -0.00682 9 7 3 3 -0.80677 -0.01956 -0.00035 9 7 4 4 3.84621 0.08579 0.00154 9 7 5 5 -4.46368 -0.07919 -0.00142 9 7 6 6 -10.71239 -0.18951 -0.00341 9 7 7 1 -0.56073 -0.01576 -0.00028 9 7 7 2 -1.69295 -0.04738 -0.00085 9 7 7 3 -4.51452 -0.09004 -0.00162 9 7 7 4 1.43478 0.02745 0.00049 9 7 7 5 -4.89741 -0.08356 -0.00150 9 7 7 6 -1.49269 -0.02543 -0.00046 9 7 7 7 3.27704 0.05377 0.00097 9 8 1 1 8.42962 0.38987 0.00701 9 8 2 2 -0.92542 -0.04246 -0.00076 9 8 3 3 1.06010 0.02470 0.00044 9 8 4 4 0.63326 0.01358 0.00024 9 8 5 5 -2.19926 -0.03750 -0.00067 9 8 6 6 -3.00841 -0.05115 -0.00092 9 8 7 7 -1.34782 -0.02126 -0.00038 9 8 8 1 0.23271 0.00604 0.00011 9 8 8 2 -0.60817 -0.01572 -0.00028 9 8 8 3 -3.03765 -0.05597 -0.00101 9 8 8 4 3.60817 0.06377 0.00115 9 8 8 5 2.30558 0.03634 0.00065 9 8 8 6 -1.68596 -0.02654 -0.00048 9 8 8 7 -1.49380 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24 9 3 -0.62276 -0.00727 -0.00013 24 24 9 4 1.53044 0.01714 0.00031 24 24 9 5 -2.21874 -0.02216 -0.00040 24 24 9 6 -0.89133 -0.00889 -0.00016 24 24 9 7 -1.09631 -0.01053 -0.00019 24 24 9 9 1.91170 0.01455 0.00026 24 24 10 10 2.48765 0.02813 0.00051 24 24 11 10 2.23531 0.02436 0.00044 24 24 11 11 4.50712 0.04731 0.00085 24 24 12 10 0.32661 0.00323 0.00006 24 24 12 11 1.43334 0.01364 0.00025 24 24 12 12 -2.31516 -0.01997 -0.00036 24 24 13 10 1.10190 0.00759 0.00014 24 24 13 11 0.79848 0.00530 0.00010 24 24 13 13 4.36486 0.01832 0.00033 24 24 14 14 2.91204 0.03180 0.00057 24 24 15 14 2.55041 0.02452 0.00044 24 24 15 15 4.69851 0.03977 0.00072 24 24 16 14 1.06427 0.00719 0.00013 24 24 16 15 -1.10751 -0.00658 -0.00012 24 24 16 16 -3.86048 -0.01612 -0.00029 24 24 17 17 -12.35422 -0.43766 -0.00787 24 24 18 17 6.66930 0.23563 0.00424 24 24 18 18 -18.89240 -0.66567 -0.01197 24 24 19 17 1.08534 0.02729 0.00049 24 24 19 18 0.21952 0.00550 0.00010 24 24 19 19 0.57991 0.01035 0.00019 24 24 20 17 1.07862 0.02576 0.00046 24 24 20 18 0.76665 0.01826 0.00033 24 24 20 19 -0.89613 -0.01519 -0.00027 24 24 20 20 2.70582 0.04356 0.00078 24 24 21 17 -0.45706 -0.01041 -0.00019 24 24 21 18 0.47443 0.01078 0.00019 24 24 21 19 5.29709 0.08563 0.00154 24 24 21 20 -4.25367 -0.06531 -0.00117 24 24 21 21 8.47448 0.12409 0.00223 24 24 22 17 0.66651 0.01380 0.00025 24 24 22 19 3.89721 0.05727 0.00103 24 24 22 20 1.21546 0.01696 0.00031 24 24 22 21 3.49686 0.04655 0.00084 24 24 22 22 2.70830 0.03277 0.00059 24 24 23 17 -0.29209 -0.00598 -0.00011 24 24 23 18 0.55293 0.01129 0.00020 24 24 23 19 -0.93494 -0.01359 -0.00024 24 24 23 20 0.77887 0.01075 0.00019 24 24 23 22 2.35557 0.02819 0.00051 24 24 23 23 -3.25663 -0.03855 -0.00069 24 24 24 17 0.19465 0.00309 0.00006 24 24 24 18 -0.28606 -0.00452 -0.00008 24 24 24 19 3.33642 0.03756 0.00068 24 24 24 20 -1.58858 -0.01698 -0.00031 24 24 24 21 3.86588 0.03942 0.00071 24 24 24 22 2.86730 0.02658 0.00048 24 24 24 23 1.28000 0.01174 0.00021 24 24 24 24 6.62398 0.04703 0.00085 Num. of 4th derivatives larger than 0.371D-04: 1996 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,715,***, 0,191, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.145907D-05 / 2, 2, 0.147363D-05 / 3, 3, 0.421772D-05 / 4, 4, 0.484416D-05 / 5, 5, 0.599294D-05 / 6, 6, 0.622563D-05 / 7, 7, 0.921775D-05 / 8, 8, 0.997548D-05 / 9, 9, 0.105008D-04 / 10,10, 0.107002D-04 / 11,11, 0.117236D-04 / 12,12, 0.122469D-04 / 13,13, 0.123046D-04 / 14,14, 0.143026D-04 / 15,15, 0.143834D-04 / 16,16, 0.179371D-04 / 17,17, 0.216787D-04 / 18,18, 0.227365D-04 / 19,19, 0.266450D-04 / 20,20, 0.268577D-04 / 21,21, 0.103853D-03 / 22,22, 0.104137D-03 / 23,23, 0.104981D-03 / 24,24, 0.105816D-03 / 1, 2, 3, -.616825D-08 / 1, 1, 4, -.362501D-08 / 2, 2, 4, -.103709D-08 / 4, 4, 4, -.883016D-09 / 2, 3, 5, -.717402D-08 / 1, 4, 5, 0.923670D-08 / 4, 5, 5, -.766335D-09 / 1, 3, 6, 0.182346D-08 / 2, 4, 6, 0.304034D-08 / 3, 5, 6, -.435372D-08 / 4, 6, 6, -.871515D-09 / 4, 6, 7, 0.653635D-08 / 4, 7, 7, 0.163779D-08 / 2, 3, 8, -.645847D-08 / 1, 4, 8, 0.177668D-08 / 4, 5, 8, -.362686D-08 / 3, 6, 8, 0.471582D-08 / 3, 7, 8, 0.129532D-08 / 4, 8, 8, -.545572D-08 / 1, 1, 9, -.183434D-07 / 2, 2, 9, -.171167D-07 / 3, 3, 9, 0.443992D-08 / 4, 4, 9, 0.754642D-08 / 1, 5, 9, -.744427D-09 / 5, 5, 9, -.291520D-08 / 2, 6, 9, 0.461620D-08 / 6, 6, 9, -.607776D-08 / 2, 7, 9, 0.799184D-08 / 6, 7, 9, -.266938D-08 / 7, 7, 9, -.522493D-08 / 1, 8, 9, 0.157223D-07 / 5, 8, 9, -.756100D-08 / 8, 8, 9, 0.798645D-08 / 9, 9, 9, 0.474284D-07 / 1, 3,10, -.409050D-08 / 2, 4,10, -.496104D-09 / 3, 5,10, 0.817803D-08 / 4, 6,10, 0.102492D-08 / 4, 7,10, -.827936D-08 / 3, 8,10, -.789106D-08 / 2, 9,10, 0.667330D-08 / 6, 9,10, 0.346197D-08 / 7, 9,10, 0.650999D-08 / 4,10,10, 0.835312D-09 / 9,10,10, 0.476622D-08 / 1, 2,11, 0.766373D-09 / 3, 4,11, 0.876112D-08 / 2, 5,11, -.733277D-09 / 1, 6,11, 0.130820D-07 / 5, 6,11, -.248431D-07 / 1, 7,11, -.201536D-07 / 2, 8,11, 0.111763D-07 / 6, 8,11, -.979745D-08 / 7, 8,11, 0.293460D-07 / 1,10,11, -.233910D-08 / 5,10,11, 0.249128D-07 / 8,10,11, -.952582D-08 / 4,11,11, 0.160893D-08 / 9,11,11, 0.204180D-07 / 1, 2,12, 0.846756D-08 / 3, 4,12, -.543659D-08 / 2, 5,12, 0.224529D-07 / 1, 6,12, 0.245562D-07 / 5, 6,12, 0.113761D-07 / 1, 7,12, -.212701D-08 / 5, 7,12, 0.142940D-07 / 2, 8,12, -.104509D-07 / 6, 8,12, -.292194D-08 / 7, 8,12, -.260593D-07 / 3, 9,12, 0.492273D-08 / 1,10,12, -.398923D-08 / 5,10,12, -.988444D-08 / 8,10,12, -.232462D-07 / 4,11,12, 0.214508D-07 / 9,11,12, 0.283026D-07 / 4,12,12, 0.164730D-07 / 9,12,12, 0.409437D-07 / 1, 1,13, 0.517852D-08 / 2, 2,13, 0.121224D-07 / 3, 3,13, 0.308415D-09 / 4, 4,13, -.389447D-08 / 1, 5,13, 0.575285D-08 / 5, 5,13, 0.793627D-08 / 2, 6,13, 0.244511D-07 / 6, 6,13, 0.415820D-08 / 2, 7,13, 0.208882D-07 / 6, 7,13, -.300511D-08 / 7, 7,13, -.100814D-07 / 1, 8,13, -.391293D-08 / 5, 8,13, -.836331D-08 / 8, 8,13, -.402981D-08 / 4, 9,13, -.163250D-07 / 9, 9,13, 0.463847D-07 / 2,10,13, -.446239D-08 / 6,10,13, -.640767D-08 / 7,10,13, 0.463524D-08 / 10,10,13, -.124174D-07 / 3,11,13, 0.105821D-07 / 11,11,13, -.887646D-08 / 3,12,13, 0.332824D-07 / 11,12,13, -.113290D-07 / 12,12,13, -.341053D-07 / 4,13,13, -.168750D-07 / 9,13,13, 0.716273D-07 / 13,13,13, -.120270D-07 / 1, 1,14, -.122303D-07 / 3, 3,14, 0.105279D-08 / 4, 4,14, -.127449D-08 / 1, 5,14, 0.281141D-07 / 5, 5,14, 0.348162D-08 / 2, 6,14, 0.150987D-07 / 6, 6,14, -.835089D-08 / 2, 7,14, -.350859D-07 / 6, 7,14, 0.161641D-07 / 7, 7,14, 0.112717D-07 / 1, 8,14, -.137896D-07 / 5, 8,14, 0.115821D-07 / 8, 8,14, 0.253521D-08 / 4, 9,14, 0.619714D-08 / 9, 9,14, -.840844D-07 / 2,10,14, -.240259D-08 / 6,10,14, 0.254292D-08 / 7,10,14, 0.116184D-07 / 10,10,14, -.751766D-09 / 3,11,14, 0.298234D-07 / 11,11,14, 0.209944D-07 / 3,12,14, 0.251706D-07 / 11,12,14, 0.414529D-07 / 12,12,14, -.183275D-07 / 4,13,14, -.519446D-08 / 9,13,14, -.106623D-06 / 13,13,14, -.314686D-07 / 4,14,14, 0.148777D-07 / 9,14,14, 0.115012D-06 / 13,14,14, -.171471D-07 / 14,14,14, 0.436376D-07 / 2, 2,15, 0.111354D-07 / 3, 3,15, 0.317066D-08 / 4, 4,15, -.110701D-08 / 1, 5,15, 0.310937D-08 / 5, 5,15, -.844104D-09 / 2, 6,15, -.129628D-07 / 6, 6,15, 0.561607D-08 / 2, 7,15, 0.184786D-07 / 6, 7,15, -.412547D-08 / 7, 7,15, -.183849D-07 / 1, 8,15, 0.132687D-07 / 5, 8,15, -.247276D-07 / 8, 8,15, 0.146818D-07 / 4, 9,15, 0.277905D-07 / 9, 9,15, 0.159563D-07 / 2,10,15, 0.691300D-08 / 6,10,15, -.918606D-09 / 7,10,15, 0.226823D-07 / 10,10,15, 0.212851D-08 / 3,11,15, -.106870D-08 / 11,11,15, 0.101321D-07 / 3,12,15, 0.139936D-07 / 11,12,15, 0.356348D-07 / 12,12,15, 0.348680D-07 / 4,13,15, 0.154373D-07 / 9,13,15, -.274951D-07 / 13,13,15, -.404909D-07 / 4,14,15, 0.498506D-08 / 9,14,15, -.889827D-07 / 13,14,15, 0.604551D-07 / 14,14,15, -.105848D-06 / 4,15,15, 0.208471D-08 / 9,15,15, 0.508867D-07 / 13,15,15, -.644917D-07 / 14,15,15, 0.466524D-07 / 15,15,15, -.627503D-08 / 1, 2,16, 0.196384D-07 / 3, 4,16, -.894143D-08 / 2, 5,16, 0.153156D-07 / 1, 6,16, -.225559D-07 / 5, 6,16, -.301918D-08 / 1, 7,16, -.811712D-09 / 5, 7,16, 0.938922D-08 / 2, 8,16, 0.106678D-07 / 6, 8,16, -.303554D-08 / 7, 8,16, 0.570364D-08 / 3, 9,16, -.200776D-07 / 1,10,16, -.371676D-08 / 5,10,16, 0.117095D-07 / 8,10,16, -.127902D-07 / 4,11,16, -.534543D-08 / 9,11,16, 0.581724D-08 / 4,12,16, -.253711D-07 / 9,12,16, -.650139D-08 / 3,13,16, 0.635221D-09 / 11,13,16, 0.423794D-07 / 12,13,16, -.292673D-07 / 3,14,16, -.144490D-08 / 11,14,16, -.845719D-07 / 12,14,16, -.799323D-07 / 3,15,16, 0.107080D-07 / 11,15,16, 0.406467D-07 / 12,15,16, 0.106143D-06 / 4,16,16, -.176566D-07 / 9,16,16, 0.454538D-07 / 13,16,16, -.875836D-09 / 14,16,16, 0.110802D-06 / 15,16,16, -.790805D-07 / 1, 2,17, 0.298576D-08 / 3, 4,17, -.761073D-08 / 2, 5,17, 0.532602D-09 / 1, 6,17, -.270953D-07 / 5, 6,17, -.111059D-08 / 1, 7,17, -.108141D-07 / 5, 7,17, 0.326657D-08 / 2, 8,17, -.234721D-07 / 6, 8,17, 0.149783D-07 / 7, 8,17, 0.528860D-08 / 3, 9,17, -.765191D-08 / 1,10,17, 0.229921D-07 / 5,10,17, 0.658297D-08 / 8,10,17, -.348370D-08 / 4,11,17, -.508231D-08 / 9,11,17, -.134189D-07 / 4,12,17, -.134065D-07 / 9,12,17, -.511437D-07 / 3,13,17, -.605163D-08 / 11,13,17, 0.349864D-07 / 12,13,17, 0.189869D-07 / 3,14,17, -.923491D-08 / 11,14,17, -.420112D-07 / 12,14,17, -.538262D-07 / 3,15,17, 0.483857D-07 / 11,15,17, 0.557968D-07 / 12,15,17, 0.844764D-08 / 4,16,17, 0.235951D-07 / 9,16,17, 0.301372D-07 / 13,16,17, -.717416D-08 / 14,16,17, 0.173108D-06 / 15,16,17, -.101626D-06 / 4,17,17, 0.146838D-07 / 9,17,17, 0.382270D-07 / 13,17,17, -.501096D-07 / 14,17,17, 0.649477D-07 / 15,17,17, -.289834D-07 / 1, 1,18, -.128848D-07 / 2, 2,18, 0.127678D-07 / 3, 3,18, 0.539610D-08 / 4, 4,18, -.372407D-08 / 1, 5,18, -.121988D-07 / 2, 6,18, -.267657D-07 / 6, 6,18, 0.300338D-08 / 2, 7,18, 0.399730D-07 / 6, 7,18, -.992230D-08 / 7, 7,18, -.622856D-08 / 1, 8,18, 0.299495D-08 / 5, 8,18, 0.602642D-08 / 8, 8,18, 0.286449D-08 / 4, 9,18, 0.319957D-07 / 9, 9,18, -.361951D-07 / 2,10,18, 0.272807D-07 / 6,10,18, 0.308831D-08 / 7,10,18, 0.114741D-07 / 10,10,18, -.269986D-08 / 3,11,18, -.245820D-07 / 11,11,18, 0.216359D-07 / 3,12,18, -.184678D-07 / 11,12,18, 0.474064D-07 / 12,12,18, 0.236122D-07 / 4,13,18, -.664310D-08 / 9,13,18, -.135134D-06 / 13,13,18, -.385767D-07 / 4,14,18, -.138223D-07 / 9,14,18, 0.429702D-07 / 13,14,18, 0.148514D-06 / 14,14,18, -.674340D-07 / 4,15,18, 0.347245D-07 / 9,15,18, 0.737372D-07 / 13,15,18, -.643911D-07 / 14,15,18, -.230838D-07 / 15,15,18, 0.316228D-07 / 3,16,18, 0.276224D-07 / 11,16,18, 0.104682D-07 / 12,16,18, 0.767058D-08 / 16,16,18, 0.328543D-07 / 3,17,18, 0.359172D-07 / 11,17,18, -.261918D-07 / 12,17,18, 0.289821D-07 / 16,17,18, -.293239D-07 / 17,17,18, -.183292D-07 / 4,18,18, -.659431D-08 / 9,18,18, 0.115752D-06 / 13,18,18, 0.719679D-08 / 14,18,18, -.413707D-07 / 15,18,18, 0.242886D-07 / 18,18,18, 0.143481D-07 / 1, 2,19, -.370950D-07 / 3, 4,19, 0.239407D-07 / 2, 5,19, 0.421582D-07 / 1, 6,19, -.807345D-08 / 5, 6,19, -.104020D-07 / 1, 7,19, -.140571D-07 / 5, 7,19, -.354497D-08 / 2, 8,19, 0.361698D-07 / 7, 8,19, -.891892D-08 / 3, 9,19, 0.306969D-07 / 1,10,19, 0.240242D-07 / 5,10,19, -.150081D-07 / 8,10,19, 0.125427D-07 / 4,11,19, -.127189D-07 / 9,11,19, -.470688D-07 / 4,12,19, -.265647D-07 / 9,12,19, -.963220D-07 / 3,13,19, -.176214D-07 / 11,13,19, -.137237D-07 / 12,13,19, 0.429015D-07 / 3,14,19, 0.250301D-07 / 11,14,19, 0.116504D-06 / 12,14,19, 0.179605D-06 / 3,15,19, -.224916D-08 / 11,15,19, -.864021D-07 / 12,15,19, -.191026D-06 / 4,16,19, -.154326D-07 / 9,16,19, -.671374D-07 / 13,16,19, 0.480343D-07 / 14,16,19, -.169731D-06 / 15,16,19, 0.833815D-07 / 4,17,19, 0.303266D-07 / 9,17,19, -.263528D-08 / 13,17,19, -.113927D-07 / 14,17,19, -.260226D-06 / 15,17,19, 0.111694D-06 / 3,18,19, -.982139D-08 / 11,18,19, -.440770D-07 / 12,18,19, -.221627D-06 / 16,18,19, 0.253871D-07 / 17,18,19, 0.113020D-06 / 4,19,19, 0.206834D-07 / 9,19,19, 0.144604D-06 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8,21,21, -.976661D-08 / 5, 8,21,21, -.103993D-07 / 8, 8,21,21, -.147506D-07 / 4, 9,21,21, 0.178983D-09 / 9, 9,21,21, -.252084D-09 / 2,10,21,21, -.486362D-08 / 6,10,21,21, -.366418D-08 / 7,10,21,21, -.102459D-07 / 10,10,21,21, -.110314D-07 / 3,11,21,21, -.289059D-09 / 11,11,21,21, -.449519D-09 / 3,12,21,21, -.250976D-08 / 11,12,21,21, -.157025D-08 / 12,12,21,21, -.297195D-08 / 4,13,21,21, -.255555D-09 / 9,13,21,21, -.182089D-08 / 13,13,21,21, -.424283D-08 / 4,14,21,21, 0.218876D-08 / 9,14,21,21, -.755890D-09 / 13,14,21,21, -.785628D-09 / 14,14,21,21, -.292650D-08 / 4,15,21,21, 0.261706D-08 / 9,15,21,21, 0.232599D-09 / 13,15,21,21, 0.400176D-08 / 14,15,21,21, -.572311D-08 / 15,15,21,21, -.463355D-08 / 3,16,21,21, -.542977D-08 / 11,16,21,21, 0.112263D-09 / 12,16,21,21, -.572093D-08 / 16,16,21,21, -.985976D-08 / 3,17,21,21, 0.134978D-08 / 11,17,21,21, -.230294D-08 / 12,17,21,21, -.291904D-08 / 16,17,21,21, 0.100213D-07 / 17,17,21,21, -.702886D-08 / 4,18,21,21, -.152537D-08 / 9,18,21,21, 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-.112213D-07 / 5, 8,22,22, -.203374D-07 / 8, 8,22,22, -.167386D-07 / 4, 9,22,22, -.114912D-09 / 9, 9,22,22, -.230447D-09 / 2,10,22,22, -.335657D-08 / 6,10,22,22, -.389011D-08 / 7,10,22,22, -.200989D-07 / 10,10,22,22, -.898830D-08 / 3,11,22,22, 0.123379D-10 / 11,11,22,22, -.240969D-09 / 3,12,22,22, -.225831D-08 / 11,12,22,22, -.408557D-09 / 12,12,22,22, -.178612D-08 / 4,13,22,22, -.102686D-08 / 9,13,22,22, -.201007D-08 / 13,13,22,22, -.507551D-08 / 4,14,22,22, 0.801181D-09 / 9,14,22,22, -.588543D-10 / 13,14,22,22, 0.891532D-09 / 14,14,22,22, -.109525D-08 / 4,15,22,22, 0.151589D-08 / 9,15,22,22, 0.116931D-08 / 13,15,22,22, 0.688627D-08 / 14,15,22,22, -.244777D-08 / 15,15,22,22, -.361234D-08 / 3,16,22,22, -.692199D-08 / 11,16,22,22, 0.200084D-09 / 12,16,22,22, -.723721D-08 / 16,16,22,22, -.126176D-07 / 3,17,22,22, 0.309701D-08 / 11,17,22,22, -.668003D-09 / 12,17,22,22, 0.206698D-08 / 16,17,22,22, 0.129220D-07 / 17,17,22,22, -.484934D-08 / 4,18,22,22, -.206300D-08 / 9,18,22,22, -.334573D-08 / 13,18,22,22, -.172575D-07 / 14,18,22,22, 0.244395D-08 / 15,18,22,22, 0.128295D-07 / 18,18,22,22, -.149669D-07 / 3,19,22,22, -.466839D-08 / 11,19,22,22, -.399327D-09 / 12,19,22,22, -.571265D-08 / 16,19,22,22, -.165982D-07 / 17,19,22,22, 0.769140D-08 / 19,19,22,22, -.607233D-08 / 9,20,22,22, -.932930D-09 / 13,20,22,22, -.468445D-08 / 14,20,22,22, -.795484D-09 / 15,20,22,22, 0.165884D-08 / 18,20,22,22, -.703874D-08 / 20,20,22,22, -.163628D-08 / 3,21,22,22, 0.195256D-09 / 11,21,22,22, 0.304825D-09 / 12,21,22,22, -.500303D-09 / 16,21,22,22, 0.130253D-08 / 17,21,22,22, 0.108079D-08 / 19,21,22,22, 0.366722D-08 / 21,21,22,22, 0.876295D-07 / 4,22,22,22, -.593867D-10 / 9,22,22,22, 0.879182D-09 / 13,22,22,22, 0.582255D-10 / 14,22,22,22, -.842878D-09 / 15,22,22,22, -.101867D-09 / 18,22,22,22, 0.820330D-09 / 20,22,22,22, -.172621D-09 / 22,22,22,22, 0.181735D-07 / 1, 1,23,23, -.108982D-08 / 2, 2,23,23, -.104040D-08 / 3, 3,23,23, -.592237D-09 / 4, 4,23,23, -.100525D-08 / 1, 5,23,23, 0.308472D-08 / 5, 5,23,23, -.165667D-07 / 2, 6,23,23, -.779096D-09 / 6, 6,23,23, -.267888D-09 / 2, 7,23,23, 0.380183D-08 / 6, 7,23,23, -.285484D-09 / 7, 7,23,23, -.115281D-07 / 1, 8,23,23, -.679456D-08 / 5, 8,23,23, 0.104465D-07 / 8, 8,23,23, -.105228D-07 / 4, 9,23,23, 0.778949D-09 / 9, 9,23,23, -.269282D-09 / 2,10,23,23, -.798351D-08 / 6,10,23,23, -.321170D-08 / 7,10,23,23, 0.107482D-07 / 10,10,23,23, -.151575D-07 / 3,11,23,23, -.965115D-09 / 11,11,23,23, -.893344D-09 / 3,12,23,23, -.300168D-08 / 11,12,23,23, -.393049D-08 / 12,12,23,23, -.548568D-08 / 4,13,23,23, 0.138058D-08 / 9,13,23,23, -.146186D-08 / 13,13,23,23, -.248120D-08 / 4,14,23,23, 0.506556D-08 / 9,14,23,23, -.224195D-08 / 13,14,23,23, -.430216D-08 / 14,14,23,23, -.678495D-08 / 4,15,23,23, 0.491908D-08 / 9,15,23,23, -.170431D-08 / 13,15,23,23, -.215532D-08 / 14,15,23,23, -.126703D-07 / 15,15,23,23, -.672071D-08 / 3,16,23,23, -.222716D-08 / 11,16,23,23, -.317681D-10 / 12,16,23,23, -.253897D-08 / 16,16,23,23, -.400284D-08 / 3,17,23,23, -.236286D-08 / 11,17,23,23, -.581358D-08 / 12,17,23,23, -.134436D-07 / 16,17,23,23, 0.374937D-08 / 17,17,23,23, -.116095D-07 / 4,18,23,23, -.397900D-09 / 9,18,23,23, -.112478D-08 / 13,18,23,23, -.574772D-08 / 14,18,23,23, 0.499196D-10 / 15,18,23,23, 0.332732D-08 / 18,18,23,23, -.480267D-08 / 3,19,23,23, -.292769D-08 / 11,19,23,23, -.261522D-08 / 12,19,23,23, -.829064D-08 / 16,19,23,23, -.540433D-08 / 17,19,23,23, -.665949D-08 / 19,19,23,23, -.412134D-08 / 4,20,23,23, 0.410797D-08 / 9,20,23,23, -.229784D-08 / 13,20,23,23, -.531253D-08 / 14,20,23,23, -.114589D-07 / 15,20,23,23, -.979299D-08 / 18,20,23,23, -.279399D-08 / 20,20,23,23, -.557316D-08 / 3,21,23,23, 0.364939D-10 / 11,21,23,23, 0.707786D-10 / 12,21,23,23, 0.334777D-10 / 16,21,23,23, 0.243168D-09 / 17,21,23,23, -.629994D-09 / 19,21,23,23, 0.305799D-09 / 21,21,23,23, 0.534124D-07 / 4,22,23,23, -.487460D-10 / 9,22,23,23, 0.383624D-09 / 13,22,23,23, 0.882750D-09 / 14,22,23,23, -.875021D-09 / 15,22,23,23, -.164892D-09 / 18,22,23,23, 0.412280D-09 / 20,22,23,23, -.801239D-09 / 22,22,23,23, 0.423319D-07 / 3,23,23,23, -.753458D-10 / 11,23,23,23, -.590680D-10 / 12,23,23,23, 0.404758D-10 / 16,23,23,23, -.355953D-09 / 17,23,23,23, -.602656D-09 / 19,23,23,23, -.926334D-09 / 21,23,23,23, 0.166959D-07 / 23,23,23,23, 0.127883D-07 / 1, 1,24,24, -.848692D-09 / 2, 2,24,24, -.128477D-08 / 3, 3,24,24, -.480864D-09 / 4, 4,24,24, -.123704D-08 / 1, 5,24,24, 0.630657D-08 / 5, 5,24,24, -.188787D-07 / 2, 6,24,24, -.824588D-09 / 6, 6,24,24, -.180054D-09 / 2, 7,24,24, 0.596304D-08 / 6, 7,24,24, 0.128082D-08 / 7, 7,24,24, -.946802D-08 / 1, 8,24,24, -.544691D-08 / 5, 8,24,24, 0.204567D-07 / 8, 8,24,24, -.859880D-08 / 4, 9,24,24, 0.105514D-08 / 9, 9,24,24, -.279771D-09 / 2,10,24,24, -.940675D-08 / 6,10,24,24, -.298277D-08 / 7,10,24,24, 0.204321D-07 / 10,10,24,24, -.170028D-07 / 3,11,24,24, -.131644D-08 / 11,11,24,24, -.112338D-08 / 3,12,24,24, -.320479D-08 / 11,12,24,24, -.504946D-08 / 12,12,24,24, -.663443D-08 / 4,13,24,24, 0.216050D-08 / 9,13,24,24, -.127757D-08 / 13,13,24,24, -.156923D-08 / 4,14,24,24, 0.638383D-08 / 9,14,24,24, -.290799D-08 / 13,14,24,24, -.594151D-08 / 14,14,24,24, -.857317D-08 / 4,15,24,24, 0.596964D-08 / 9,15,24,24, -.263850D-08 / 13,15,24,24, -.490631D-08 / 14,15,24,24, -.158975D-07 / 15,15,24,24, -.767181D-08 / 3,16,24,24, -.739524D-09 / 11,16,24,24, -.119316D-09 / 12,16,24,24, -.100820D-08 / 16,16,24,24, -.124362D-08 / 3,17,24,24, -.400715D-08 / 11,17,24,24, -.736020D-08 / 12,17,24,24, -.183557D-07 / 16,17,24,24, 0.834829D-09 / 17,17,24,24, -.137646D-07 / 4,18,24,24, 0.137190D-09 / 9,18,24,24, -.468893D-09 / 13,18,24,24, -.200570D-08 / 14,18,24,24, -.677961D-09 / 15,18,24,24, 0.296286D-09 / 18,18,24,24, -.153361D-08 / 3,19,24,24, -.229700D-08 / 11,19,24,24, -.321551D-08 / 12,19,24,24, -.898873D-08 / 16,19,24,24, -.176463D-08 / 17,19,24,24, -.112889D-07 / 19,19,24,24, -.351059D-08 / 4,20,24,24, 0.539802D-08 / 9,20,24,24, -.267461D-08 / 13,20,24,24, -.573565D-08 / 14,20,24,24, -.148048D-07 / 15,20,24,24, -.135393D-07 / 18,20,24,24, -.150254D-08 / 20,20,24,24, -.663275D-08 / 3,21,24,24, 0.836079D-10 / 11,21,24,24, 0.217428D-09 / 12,21,24,24, 0.719466D-09 / 16,21,24,24, -.149137D-09 / 17,21,24,24, -.391786D-09 / 19,21,24,24, -.449740D-09 / 21,21,24,24, 0.423768D-07 / 4,22,24,24, 0.564789D-10 / 9,22,24,24, -.399825D-09 / 13,22,24,24, 0.934197D-09 / 14,22,24,24, -.564521D-09 / 15,22,24,24, -.257964D-09 / 18,22,24,24, -.476638D-09 / 20,22,24,24, -.114175D-08 / 22,22,24,24, 0.209748D-07 / 3,23,24,24, -.935853D-10 / 11,23,24,24, 0.106845D-09 / 12,23,24,24, 0.796471D-09 / 16,23,24,24, -.894629D-09 / 17,23,24,24, -.120753D-08 / 19,23,24,24, -.216222D-08 / 21,23,24,24, 0.969426D-07 / 23,23,24,24, 0.875246D-07 / 4,24,24,24, -.327837D-10 / 9,24,24,24, 0.738873D-09 / 13,24,24,24, -.910498D-09 / 14,24,24,24, 0.109121D-09 / 15,24,24,24, 0.364032D-10 / 18,24,24,24, 0.109162D-08 / 20,24,24,24, 0.107510D-08 / 22,24,24,24, -.202541D-07 / 24,24,24,24, 0.181340D-07 / 0.107121D+07,0.524125D+06,0.547089D+06 / 4,25, 3, 0.620070D+00 / 9,25, 3, -.712595D-01 / 11,25, 4, 0.397382D-01 / 11,25, 9, -.394898D+00 / 12,25, 4, 0.235634D+00 / 12,25, 9, -.862257D-01 / 13,25, 3, -.181707D-02 / 13,25,11, 0.499373D+00 / 13,25,12, 0.380351D+00 / 14,25, 3, 0.378165D+00 / 14,25,11, -.518255D+00 / 14,25,12, 0.392851D+00 / 15,25, 3, 0.306328D+00 / 15,25,11, 0.478295D+00 / 15,25,12, -.434699D+00 / 16,25, 4, 0.496815D+00 / 16,25, 9, 0.108269D+00 / 16,25,13, 0.244662D+00 / 16,25,14, 0.126560D+00 / 16,25,15, -.170868D+00 / 17,25, 4, 0.126770D+00 / 17,25, 9, 0.131674D-01 / 17,25,13, 0.416913D+00 / 17,25,14, 0.638744D-01 / 17,25,15, -.120550D+00 / 18,25, 3, 0.251247D+00 / 18,25,11, -.105623D+00 / 18,25,12, -.312120D+00 / 18,25,16, 0.289058D+00 / 18,25,17, 0.267787D+00 / 19,25, 4, -.493596D+00 / 19,25, 9, 0.416342D-01 / 19,25,13, 0.464259D-01 / 19,25,14, 0.239189D+00 / 19,25,15, 0.558462D-01 / 19,25,18, 0.198361D+00 / 20,25, 3, -.510827D+00 / 20,25,11, -.215360D+00 / 20,25,12, -.231348D+00 / 20,25,16, -.160657D+00 / 20,25,17, 0.294620D-01 / 20,25,19, 0.552856D+00 / 21,25, 4, 0.162701D+00 / 21,25, 9, 0.165777D-01 / 21,25,13, 0.265188D+00 / 21,25,14, -.365678D+00 / 21,25,15, -.582671D+00 / 21,25,18, 0.646511D+00 / 21,25,20, -.107835D+00 / 22,25, 3, 0.216582D+00 / 22,25,11, 0.460919D-01 / 22,25,12, 0.353314D+00 / 22,25,16, 0.697347D+00 / 22,25,17, -.142117D+00 / 22,25,19, 0.560935D+00 / 22,25,21, 0.211523D-02 / 23,25, 4, 0.143864D+00 / 23,25, 9, -.130708D+00 / 23,25,13, -.412333D+00 / 23,25,14, -.452794D+00 / 23,25,15, -.279397D+00 / 23,25,18, -.462072D+00 / 23,25,20, -.543287D+00 / 23,25,22, -.142853D-01 / 24,25, 3, -.510734D-01 / 24,25,11, -.189970D+00 / 24,25,12, -.416303D+00 / 24,25,16, 0.201795D+00 / 24,25,17, -.835794D+00 / 24,25,19, -.180274D+00 / 24,25,21, 0.961565D-02 / 24,25,23, -.154565D-01 / 3,25, 1, 0.122980D-01 / 4,25, 2, 0.998610D-01 / 5,25, 3, 0.154763D+00 / 6,25, 4, -.391619D+00 / 7,25, 4, 0.234844D+00 / 8,25, 3, -.947866D-01 / 9,25, 2, -.401695D+00 / 9,25, 6, 0.986685D-01 / 9,25, 7, 0.127267D+00 / 10,25, 4, -.663904D-01 / 10,25, 9, -.139287D-01 / 11,25, 1, -.324196D+00 / 11,25, 5, -.138139D+00 / 11,25, 8, 0.199671D+00 / 12,25, 1, 0.783858D+00 / 12,25, 5, -.358825D+00 / 12,25, 8, -.220561D-01 / 13,25, 2, -.710068D+00 / 13,25, 6, 0.146967D+00 / 13,25, 7, -.189055D-01 / 13,25,10, -.356302D-01 / 14,25, 2, 0.165009D+00 / 14,25, 6, -.440844D+00 / 14,25, 7, 0.307278D+00 / 14,25,10, -.398584D+00 / 15,25, 2, -.398436D+00 / 15,25, 6, -.137394D+00 / 15,25, 7, 0.214616D+00 / 15,25,10, -.276053D+00 / 16,25, 1, -.376972D+00 / 16,25, 5, -.722639D-02 / 16,25, 8, 0.455041D-01 / 17,25, 1, -.259591D+00 / 17,25, 5, -.511947D+00 / 17,25, 8, 0.469481D+00 / 18,25, 2, 0.202611D+00 / 18,25, 6, -.384729D+00 / 18,25, 7, -.152163D-01 / 18,25,10, -.631706D-01 / 19,25, 1, -.242513D-01 / 19,25, 5, -.282149D+00 / 19,25, 8, 0.136514D+00 / 20,25, 2, 0.282981D+00 / 20,25, 6, 0.660635D+00 / 20,25, 7, 0.221855D+00 / 20,25,10, -.520451D+00 / 21,25, 1, -.258733D+00 / 21,25, 5, -.224438D+00 / 21,25, 8, -.819130D+00 / 22,25, 2, -.109549D+00 / 22,25, 6, -.132486D+00 / 22,25, 7, -.681138D+00 / 22,25,10, -.648404D+00 / 23,25, 1, 0.573227D-01 / 23,25, 5, 0.660370D+00 / 23,25, 8, 0.196388D+00 / 24,25, 2, 0.732247D-01 / 24,25, 6, -.854890D-02 / 24,25, 7, -.523845D+00 / 24,25,10, 0.252521D+00 / 3,25, 2, 0.889308D-01 / 4,25, 1, 0.778774D-01 / 5,25, 4, 0.135188D+00 / 6,25, 3, -.435656D+00 / 7,25, 3, -.210630D+00 / 8,25, 4, -.146317D+00 / 9,25, 1, -.428786D-02 / 9,25, 5, 0.348444D-01 / 9,25, 8, 0.926503D-01 / 10,25, 3, -.983949D-01 / 11,25, 2, 0.894575D+00 / 11,25, 6, -.153428D+00 / 11,25, 7, -.154993D-01 / 11,25,10, -.100501D+00 / 12,25, 2, 0.288114D+00 / 12,25, 6, 0.217338D+00 / 12,25, 7, -.173873D-01 / 12,25,10, 0.258672D+00 / 13,25, 1, 0.430057D+00 / 13,25, 5, 0.354934D+00 / 13,25, 8, 0.176146D+00 / 14,25, 1, 0.482040D+00 / 14,25, 5, 0.190142D+00 / 14,25, 8, -.355314D+00 / 15,25, 1, -.721129D+00 / 15,25, 5, 0.490400D-01 / 15,25, 8, -.231541D+00 / 16,25, 2, -.301282D-01 / 16,25, 6, 0.520344D+00 / 16,25, 7, 0.515438D+00 / 16,25,10, 0.358349D+00 / 17,25, 2, -.247058D+00 / 17,25, 6, 0.158209D+00 / 17,25, 7, -.579312D+00 / 17,25,10, 0.152720D+00 / 18,25, 1, -.187236D+00 / 18,25, 5, 0.454730D+00 / 18,25, 8, 0.741726D+00 / 19,25, 2, -.123371D+00 / 19,25, 6, -.664264D+00 / 19,25, 7, 0.367788D+00 / 19,25,10, 0.539842D+00 / 20,25, 1, -.750576D-01 / 20,25, 5, 0.356479D+00 / 20,25, 8, 0.140395D-01 / 21,25, 2, 0.931065D-01 / 21,25, 6, 0.259796D-01 / 21,25, 7, -.305812D+00 / 21,25,10, 0.322412D+00 / 22,25, 1, 0.253491D-01 / 22,25, 5, -.248255D+00 / 22,25, 8, 0.645987D-01 / 23,25, 2, 0.151598D+00 / 23,25, 6, 0.414610D-01 / 23,25, 7, -.353589D+00 / 23,25,10, 0.605136D+00 / 24,25, 1, -.123472D+00 / 24,25, 5, 0.648449D+00 / 24,25, 8, -.452319D+00 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -3.23425 0.00000 -1.41607 0.00000 -0.00000 -1.81818 Q( 2) -1.77549 -0.00000 -2.43079 0.00000 0.00000 0.65530 Q( 3) -0.15424 -0.00000 -2.31345 0.00000 0.00000 2.15922 Q( 4) -1.20364 0.00000 0.84585 -0.00000 0.00000 -2.04949 Q( 5) 3.97613 0.00000 6.00201 -0.00000 0.00000 -2.02587 Q( 6) -3.44402 0.00000 2.61379 -0.00000 -0.00000 -6.05782 Q( 7) 9.24263 -0.00000 4.89411 -0.00000 -0.00000 4.34852 Q( 8) -22.95538 0.00000 -11.82547 0.00000 -0.00000 -11.12991 Q( 9) -1.76045 0.00000 10.07117 -0.00000 -0.00000 -11.83162 Q( 10) -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Q( 11) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 Q( 12) -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 Q( 13) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Q( 14) -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 Q( 15) -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 Q( 16) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 Q( 17) 0.00000 -0.00000 0.00000 -0.00000 -1.00502 0.00000 Q( 18) -0.00000 -0.00000 -0.00000 0.00000 -0.89751 0.00000 Q( 19) -0.00000 -0.00000 -0.00000 -0.00000 -1.72082 0.00000 Q( 20) -0.00000 0.00000 0.00000 -0.00000 0.91749 -0.00000 Q( 21) -0.00000 0.00000 0.00000 0.00000 5.59052 -0.00000 Q( 22) 0.00000 0.00000 0.00000 0.00000 3.11164 0.00000 Q( 23) -0.00000 0.00000 -0.00000 -0.00000 0.54411 -0.00000 Q( 24) 0.00000 -0.00000 -0.00000 -0.00000 -10.84580 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(z) C(x) Q( 1) 0.00013 0.00010 0.00005 Q( 2) 0.00015 0.00004 0.00004 Q( 3) 0.00031 0.00022 0.00018 Q( 4) 0.00025 -0.00003 0.00004 Q( 5) 0.00003 0.00010 -0.00003 Q( 6) 0.00001 0.00036 0.00006 Q( 7) 0.00034 -0.00013 -0.00023 Q( 8) 0.00032 0.00017 0.00028 Q( 9) 0.00029 -0.00010 -0.00029 Q( 10) 0.00041 0.00041 0.00000 Q( 11) 0.00017 0.00027 -0.00001 Q( 12) -0.00006 -0.00004 -0.00002 Q( 13) 0.00008 0.00015 -0.00011 Q( 14) 0.00027 0.00044 -0.00000 Q( 15) 0.00015 0.00012 -0.00003 Q( 16) 0.00022 -0.00002 -0.00011 Q( 17) 0.00013 0.00009 0.00005 Q( 18) 0.00014 0.00005 0.00004 Q( 19) 0.00023 0.00035 0.00019 Q( 20) -0.00011 0.00012 0.00017 Q( 21) 0.00019 -0.00017 0.00008 Q( 22) -0.00022 0.00008 0.00026 Q( 23) -0.00009 -0.00014 0.00052 Q( 24) -0.00010 0.00014 0.00041 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(z) C(x) Q( 1) 3.82557 3.13747 1.61511 Q( 2) 4.56030 1.12025 1.27687 Q( 3) 9.24747 6.62944 5.24952 Q( 4) 7.49529 -0.86803 1.09650 Q( 5) 0.80664 3.11793 -0.98362 Q( 6) 0.41148 10.69725 1.91576 Q( 7) 10.31059 -3.76441 -7.01187 Q( 8) 9.57643 5.02560 8.39797 Q( 9) 8.82734 -2.87267 -8.70715 Q( 10) 12.27372 12.35405 0.09694 Q( 11) 5.19302 8.18212 -0.34449 Q( 12) -1.72723 -1.28121 -0.66219 Q( 13) 2.28886 4.44815 -3.40080 Q( 14) 8.16717 13.23982 -0.00774 Q( 15) 4.38828 3.64620 -1.00752 Q( 16) 6.72451 -0.50069 -3.43589 Q( 17) 3.79606 2.66964 1.48967 Q( 18) 4.13485 1.60130 1.32289 Q( 19) 6.96901 10.40218 5.60125 Q( 20) -3.18482 3.51494 4.95919 Q( 21) 5.54707 -5.06983 2.53322 Q( 22) -6.71897 2.27123 7.68025 Q( 23) -2.57267 -4.05474 15.67653 Q( 24) -2.87302 4.30803 12.19281 ================================================== 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 -0.1869129939D-06 -0.5603510588D-02 TauP bbaa -0.2115139360D-06 -0.6341028277D-02 TauP bbbb -0.1813162072D-06 -0.5435723144D-02 TauP ccaa -0.3053694909D-07 -0.9154747029D-03 TauP ccbb -0.3425194454D-07 -0.1026847464D-02 TauP cccc -0.1624448765D-07 -0.4869974881D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.8356219543 | [2B-A-C]/[A-C] Delta : 0.9178109772 | [B-C]/[A-C] Sigma : -23.3341877108 | [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 : 0.4602865014D-07 0.1379904216D-02 DELTA K : 0.2704271479D-07 0.8107201939D-03 DELTA JK : -0.6901024302D-07 -0.2068875038D-02 delta J : 0.3497991689D-09 0.1048671527D-04 delta K : 0.7910348086D-07 0.2371462696D-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 0.209372465 0.209372618 6276.83318 b 0.200583955 0.200583788 6013.35069 c 0.102442004 0.102442017 3071.13442 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4774110861D-07 0.1431242430D-02 DJK -0.7928499380D-07 -0.2376904317D-02 DK 0.3560500711D-07 0.1067411260D-02 dJ 0.3497991689D-09 0.1048671527D-04 R5 0.4070867998D-09 0.1220415523D-04 R6 0.8562292316D-09 0.2566910660D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4772366267D-07 0.1430719414D-02 D JK : -0.7918031817D-07 -0.2373766221D-02 D K : 0.3551777742D-07 0.1064796179D-02 d 1 : -0.3497991689D-09 -0.1048671527D-04 d 2 : 0.8475062624D-09 0.2540759856D-04 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 0.209372465 0.209372463 6276.82854 b 0.200583955 0.200583950 6013.35553 c 0.102442004 0.102442009 3071.13417 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4672824848D-07 0.1400877647D-02 DJK -0.7818802241D-07 -0.2344017943D-02 DK 0.3552089585D-07 0.1064889668D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4774110861D-07 0.1431242430D-02 DJK -0.7928499380D-07 -0.2376904317D-02 DK 0.3560500711D-07 0.1067411260D-02 dJ 0.3497991689D-09 0.1048671527D-04 R5 0.4070867998D-09 0.1220415523D-04 R6 0.8562292316D-09 0.2566910660D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.2093725 A00= 0.2077469 A0= 0.2077469 Be= 0.2005840 B00= 0.1992838 B0= 0.1992838 Ce= 0.1024420 C00= 0.1016824 C0= 0.1016824 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 6276.829 A00= 6228.095 A0= 6228.095 Be= 6013.356 B00= 5974.379 B0= 5974.379 Ce= 3071.134 C00= 3048.362 C0= 3048.363 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.1646224413D-13 0.4935256631D-03 Phi aab 0.5197174951D-13 0.1558073853D-02 Phi aac -0.1189432583D-13 -0.3565829177D-03 Phi abb 0.2931446347D-13 0.8788255058D-03 Phi abc -0.1374093024D-13 -0.4119427252D-03 Phi acc 0.5909442284D-16 0.1771606228D-05 Phi bbb 0.2139989119D-13 0.6415525982D-03 Phi bbc -0.9065844728D-14 -0.2717871875D-03 Phi bcc 0.5616858658D-16 0.1683891863D-05 Phi ccc 0.1787460384D-16 0.5358671420D-06 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.8356219543 | [2B-A-C]/[A-C] Delta : 0.9178109772 | [B-C]/[A-C] Sigma : -23.3341877108 | [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 : 0.1893106766D-13 0.5675391307D-03 Phi K : 0.6516233958D-12 0.1953517795D-01 Phi JK : 0.2301801033D-12 0.6900625894D-02 Phi KJ : -0.9007166921D-12 -0.2700280711D-01 phi j : -0.1234411766D-14 -0.3700673377D-04 phi k : -0.6099393621D-11 -0.1828552206D+00 phi jk : 0.1966196841D-12 0.5894509837D-02 rho : -0.8722969166D-11 mu : -0.1320099238D-16 nu : -0.1005903540D-16 lambda : 0.1924648183D-17 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.2199076926D-13 0.6592666770D-03 H K : -0.4115303585D-13 -0.1233736977D-02 H JK : -0.8508229134D-13 -0.2550702925D-02 H KJ : 0.1042624325D-12 0.3125709092D-02 h 1 : -0.4391618070D-15 -0.1316573976D-04 h 2 : -0.1529850800D-14 -0.4586377318D-04 h 3 : -0.7952499595D-15 -0.2384099401D-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 0.018855 0.018855 0.096622 2 0.019006 0.019006 0.098179 3 0.037425 0.037457 0.380678 4 0.040676 0.040740 0.449680 5 0.051140 0.051490 0.710827 6 0.051285 0.051642 0.714847 7 0.055292 0.055873 0.830917 8 0.059853 0.060794 0.973655 9 0.088122 0.094895 2.110611 10 0.059292 0.060183 0.955512 11 0.063883 0.065251 1.109179 12 0.077733 0.081526 1.642266 13 0.159772 0.221686 6.938048 14 0.061408 0.062501 1.024927 15 0.079227 0.083384 1.706030 16 0.160567 0.223464 7.007314 17 0.018929 0.018930 0.097390 18 0.019032 0.019032 0.098448 19 0.037574 0.037607 0.383717 20 0.041656 0.041734 0.471621 21 0.045795 0.045956 0.569998 22 0.055422 0.056011 0.834832 23 0.056645 0.057321 0.872100 24 0.094440 0.103576 2.424090 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.012299 -0.010493 2 -0.008994 -0.008143 3 0.000869 0.001169 4 -0.006927 -0.006905 5 0.012580 0.011570 6 -0.010582 -0.009424 7 0.034123 0.032342 8 -0.082753 -0.078984 9 0.002153 0.003538 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 19 0.000000 0.000000 20 0.000000 0.000000 21 0.000000 0.000000 22 0.000000 0.000000 23 0.000000 0.000000 24 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) 0.037836 0.042504 Y(1) (Angs) 0.033615 0.034335 Z(1) (Angs) 0.029439 0.029873 X(2) (Angs) 0.037836 0.042504 Y(2) (Angs) 0.033615 0.034335 Z(2) (Angs) 0.029439 0.029873 X(3) (Angs) 0.037890 0.042341 Y(3) (Angs) 0.028156 0.028399 Z(3) (Angs) 0.034275 0.034906 X(4) (Angs) 0.035763 0.040707 Y(4) (Angs) 0.031635 0.032283 Z(4) (Angs) 0.028312 0.028691 X(5) (Angs) 0.035763 0.040707 Y(5) (Angs) 0.031635 0.032283 Z(5) (Angs) 0.028312 0.028691 X(6) (Angs) 0.037890 0.042341 Y(6) (Angs) 0.028156 0.028399 Z(6) (Angs) 0.034275 0.034906 X(7) (Angs) 0.140600 0.148943 Y(7) (Angs) 0.110853 0.111195 Z(7) (Angs) 0.078125 0.078408 X(8) (Angs) 0.140600 0.148943 Y(8) (Angs) 0.110853 0.111195 Z(8) (Angs) 0.078125 0.078408 X(9) (Angs) 0.142392 0.150991 Y(9) (Angs) 0.090416 0.090893 Z(9) (Angs) 0.105364 0.105803 X(10) (Angs) 0.142392 0.150991 Y(10) (Angs) 0.090416 0.090893 Z(10) (Angs) 0.105364 0.105803 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.000000 -0.000000 -0.000000 Y(1) (Angs) 1.223168 1.227560 1.227332 Z(1) (Angs) 0.689112 0.691633 0.691484 X(2) (Angs) 0.000000 0.000000 0.000000 Y(2) (Angs) 1.223168 1.227560 1.227332 Z(2) (Angs) -0.689112 -0.691633 -0.691484 X(3) (Angs) 0.000000 0.000000 0.000000 Y(3) (Angs) -0.019300 -0.019677 -0.019726 Z(3) (Angs) -1.320405 -1.326037 -1.325907 X(4) (Angs) -0.000000 -0.000000 -0.000000 Y(4) (Angs) -1.178225 -1.182200 -1.181912 Z(4) (Angs) -0.665812 -0.668278 -0.668191 X(5) (Angs) -0.000000 -0.000000 -0.000000 Y(5) (Angs) -1.178225 -1.182200 -1.181912 Z(5) (Angs) 0.665812 0.668278 0.668191 X(6) (Angs) -0.000000 0.000000 0.000000 Y(6) (Angs) -0.019300 -0.019677 -0.019726 Z(6) (Angs) 1.320405 1.326037 1.325907 X(7) (Angs) -0.000000 -0.000000 -0.000000 Y(7) (Angs) -0.103071 -0.103683 -0.103661 Z(7) (Angs) 2.401663 2.412494 2.411830 X(8) (Angs) 0.000000 -0.000000 -0.000000 Y(8) (Angs) -0.103071 -0.103683 -0.103661 Z(8) (Angs) -2.401663 -2.412494 -2.411830 X(9) (Angs) 0.000000 0.000000 0.000000 Y(9) (Angs) 2.139497 2.147531 2.146798 Z(9) (Angs) -1.266521 -1.270913 -1.270442 X(10) (Angs) 0.000000 0.000000 0.000000 Y(10) (Angs) 2.139497 2.147531 2.146798 Z(10) (Angs) 1.266521 1.270913 1.270442 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.378225 0.000000 3 C 2.362601 1.393648 0.000000 4 N 2.757264 2.401506 1.331014 0.000000 5 N 2.401506 2.757264 2.299600 1.331623 0.000000 6 C 1.393648 2.362601 2.640809 2.299600 1.331014 7 H 2.166043 3.363303 3.723010 3.250440 2.041846 8 H 3.363303 2.166043 1.084499 2.041846 3.250440 9 H 2.159667 1.083079 2.159470 3.371666 3.839426 10 H 1.083079 2.159667 3.369360 3.839426 3.371666 6 7 8 9 10 6 C 0.000000 7 H 1.084499 0.000000 8 H 3.723010 4.803327 0.000000 9 H 3.369360 4.299383 2.513496 0.000000 10 H 2.159470 2.513496 4.299383 2.533042 0.000000 Interatomic angles: C1-C2-C3=116.9349 C1-C2-N4= 89.4441 C1-C3-N4= 92.2692 C2-C3-N4=123.6061 C2-C1-N5= 89.4441 C1-C3-N5= 61.991 C2-C3-N5= 93.328 C1-N5-N4= 90.5559 C2-N4-N5= 90.5559 C3-N4-N5=119.459 C2-C1-C6=116.9349 C3-C1-C6= 85.2068 C3-C2-C6= 85.2068 C1-C6-N4= 93.328 C2-C6-N4= 61.991 C3-N4-C6= 89.1961 C1-C6-N5=123.6061 C2-C6-N5= 92.2692 C3-N5-C6= 89.1961 N4-N5-C6=119.459 C2-C1-H7=142.245 C3-C1-H7=110.5168 N4-C1-H7= 81.6777 C1-H7-N5= 69.5283 C2-N5-H7= 87.6595 C3-N5-H7=117.9638 N4-N5-H7=148.2267 C1-C6-H7=121.3651 C2-C6-H7=152.702 C3-C6-H7=175.5698 N4-C6-H7=145.307 N5-C6-H7=115.0288 C1-C2-H8=142.245 C1-C3-H8=152.702 C2-C3-H8=121.3651 C1-N4-H8= 87.6595 C2-H8-N4= 69.5283 N4-C3-H8=115.0288 N5-C2-H8= 81.6777 N5-C3-H8=145.307 N5-N4-H8=148.2267 C6-C2-H8=110.5168 C6-C3-H8=175.5698 C6-N4-H8=117.9638 C1-C2-H9=122.2164 C1-H9-C3= 66.3239 C3-C2-H9=120.8487 N4-C1-H9= 85.6731 N4-C2-H9=148.3396 N4-C3-H9=149.1112 N5-C1-H9=114.5499 N5-C2-H9=177.2164 N5-C3-H9=118.8331 C6-C1-H9=142.0408 C6-C2-H9=153.9445 C6-C3-H9= 88.5702 H7-C1-H9=167.3508 C1-H9-H8= 91.7417 H8-C2-H9= 95.5387 H8-C3-H9= 95.86 N4-H8-H9= 94.9257 C2-C1-H10=122.2164 C3-C1-H10=153.9445 C3-C2-H10=142.0408 N4-C1-H10=177.2164 N4-C2-H10=114.5499 N5-C1-H10=148.3396 N5-C2-H10= 85.6731 C6-C1-H10=120.8487 C2-H10-C6= 66.3239 C3-C6-H10= 88.5702 N4-C6-H10=118.8331 N5-C6-H10=149.1112 H7-C1-H10= 95.5387 C2-H10-H7= 91.7417 N5-H7-H10= 94.9257 H7-C6-H10= 95.86 H8-C2-H10=167.3508 H9-C1-H10= 97.1105 H9-C2-H10= 97.1105 C3-H9-H10= 91.4298 C6-H10-H9= 91.4298 H7-H10-H9=116.8476 H8-H9-H10=116.8476 Dihedral angles: N4-C3-C2-C1= 0. N5-C3-C2-C1= 0. N5-N4-C2-C1= 0. N5-N4-C3-C1= 0. N5-N4-C3-C2= 0. C6-C1-C2-C3= 0. N4-C6-C1-C2= 0. C3-N4-C6-C1= 0. C6-N4-C3-C2= 0. N5-C6-C1-C2= 0. C3-N5-C6-C1= 0. C6-N5-C3-C2= 0. N4-N5-C6-C1= 0. N4-N5-C6-C2= 0. C6-N5-N4-C3= 0. H7-C1-C2-C3= 0. H7-C1-C2-N4= 0. H7-C1-C3-N4= 0. N5-H7-C1-C2= 0. C3-N5-H7-C1= 0. H7-N5-C3-C2= 0. N4-N5-H7-C1= 0. H7-N5-N4-C2= 0. H7-N5-N4-C3= 0. H7-C6-C1-C2= 180. H7-C6-C1-C3= 180. H7-C6-C2-C3= 180. H7-C6-N4-C1= 180. H7-C6-N4-C2= 180. H7-C6-N4-C3= 180. H7-C6-N5-C1= 180. H7-C6-N5-C2= 180. H7-C6-N5-C3= 180. H7-C6-N5-N4= 180. H8-C3-C2-C1= 180. N4-H8-C2-C1= 0. H8-C3-N4-C1= 180. H8-C3-N4-C2= 180. H8-C2-C1-N5= 0. H8-C3-N5-C1= 180. H8-C3-N5-C2= 180. H8-N4-N5-C1= 0. N5-N4-H8-C2= 0. H8-C3-N4-N5= 180. H8-C2-C1-C6= 0. H8-C3-C1-C6= 180. H8-C3-C2-C6= 180. H8-N4-C6-C1= 0. C6-N4-H8-C2= 0. H8-C3-N4-C6= 180. H8-C2-C6-N5= 0. H8-C3-N5-C6= 180. H8-N4-N5-C6= 0. H8-C2-C1-H7= 0. H8-C3-C1-H7= 180. H8-N4-C1-H7= 180. H8-C2-N5-H7= 180. H8-C3-N5-H7= 180. H8-N4-N5-H7= 0. H8-C2-C6-H7= 180. H8-C3-C6-H7= 0. H8-N4-C6-H7= 180. H9-C2-C3-C1= 180. H9-C2-N4-C1= 180. N4-C3-H9-C1= 0. H9-C2-C3-N4= 180. H9-C2-C1-N5= 180. N5-C3-H9-C1= 0. H9-C2-C3-N5= 180. H9-C1-N5-N4= 0. H9-C2-N4-N5= 180. H9-C3-N4-N5= 0. H9-C2-C1-C6= 180. C6-C1-H9-C3= 0. H9-C2-C6-C3= 180. H9-C1-C6-N4= 0. H9-C2-C6-N4= 180. H9-C3-N4-C6= 0. H9-C1-C6-N5= 0. H9-C2-C6-N5= 180. H9-C3-N5-C6= 0. H9-C2-C1-H7= 180. H7-C1-H9-C3= 0. H9-C1-H7-N5= 0. H9-C2-N5-H7= 180. H9-C3-N5-H7= 0. H9-C1-C6-H7= 180. H9-C2-C6-H7= 0. H9-C3-C6-H7= 180. H8-C3-H9-C1= 180. H9-C2-C3-H8= 0. N4-H8-H9-C1= 0. H9-C2-H8-N4= 180. H9-C3-H8-N4= 180. H8-H9-C1-N5= 0. H9-H8-N4-N5= 0. H8-H9-C1-C6= 0. H9-H8-N4-C6= 0. H8-H9-C1-H7= 0. H10-C1-C2-C3= 180. H10-C1-C2-N4= 180. H10-C1-C3-N4= 180. H10-C2-C3-N4= 0. H10-C1-N5-C2= 180. H10-C1-C3-N5= 180. H10-C2-C3-N5= 0. H10-C1-N5-N4= 180. H10-C2-N4-N5= 0. H10-C1-C6-C2= 180. H10-C1-C6-C3= 180. C6-H10-C2-C3= 0. H10-C1-C6-N4= 180. N4-C6-H10-C2= 0. H10-C6-N4-C3= 0. H10-C1-C6-N5= 180. N5-C6-H10-C2= 0. H10-C6-N5-C3= 0. H10-C6-N5-N4= 0. H7-H10-C2-C3= 0. H7-H10-C2-N4= 0. H10-C1-H7-N5= 180. N5-H7-H10-C2= 0. H10-H7-N5-C3= 0. H10-H7-N5-N4= 0. H10-C1-C6-H7= 0. H7-C6-H10-C2= 180. H10-C6-H7-N5= 180. H10-C1-C2-H8= 180. H10-C1-C3-H8= 0. H10-C2-C3-H8= 180. H10-C1-N4-H8= 180. H10-C2-H8-N4= 0. H8-C2-H10-C6= 0. H10-C6-C3-H8= 180. H10-C6-N4-H8= 0. H8-C2-H10-H7= 0. H10-C1-C2-H9= 0. H10-C1-H9-C3= 180. H10-C2-H9-C3= 180. H10-H9-C3-N4= 0. H10-H9-C3-N5= 0. H9-C2-H10-C6= 180. C6-H10-H9-C3= 0. H9-H10-C6-N4= 0. H9-H10-C6-N5= 0. H9-C2-H10-H7= 180. H7-H10-H9-C3= 0. H9-H10-H7-N5= 0. H9-H10-C6-H7= 180. H10-C1-H9-H8= 180. H10-C2-H9-H8= 180. H10-H9-C3-H8= 180. H10-H9-H8-N4= 0. H8-H9-H10-C6= 0. H8-H9-H10-H7= 0. Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.383267 0.000000 3 C 2.372044 1.399310 0.000000 4 N 2.767002 2.409873 1.335704 0.000000 5 N 2.409873 2.767002 2.308409 1.336557 0.000000 6 C 1.399310 2.372044 2.652074 2.308409 1.335704 7 H 2.175677 3.377546 3.739475 3.264102 2.050729 8 H 3.377546 2.175677 1.089701 2.050729 3.264102 9 H 2.167472 1.087157 2.167909 3.383826 3.853254 10 H 1.087157 2.167472 3.382446 3.853254 3.383826 6 7 8 9 10 6 C 0.000000 7 H 1.089701 0.000000 8 H 3.739475 4.824989 0.000000 9 H 3.382446 4.316880 2.524118 0.000000 10 H 2.167909 2.524118 4.316880 2.541825 0.000000 Interatomic angles: C1-C2-C3=116.96 C1-C2-N4= 89.4447 C1-C3-N4= 92.2213 C2-C3-N4=123.5387 C2-C1-N5= 89.4447 C1-C3-N5= 61.9613 C2-C3-N5= 93.2787 C1-N5-N4= 90.5553 C2-N4-N5= 90.5553 C3-N4-N5=119.5013 C2-C1-C6=116.96 C3-C1-C6= 85.2374 C3-C2-C6= 85.2374 C1-C6-N4= 93.2787 C2-C6-N4= 61.9613 C3-N4-C6= 89.2626 C1-C6-N5=123.5387 C2-C6-N5= 92.2213 C3-N5-C6= 89.2626 N4-N5-C6=119.5013 C2-C1-H7=142.2748 C3-C1-H7=110.5522 N4-C1-H7= 81.7123 C1-H7-N5= 69.4553 C2-N5-H7= 87.7074 C3-N5-H7=118.0312 N4-N5-H7=148.2699 C1-C6-H7=121.3814 C2-C6-H7=152.6988 C3-C6-H7=175.5787 N4-C6-H7=145.34 N5-C6-H7=115.08 C1-C2-H8=142.2748 C1-C3-H8=152.6988 C2-C3-H8=121.3814 C1-N4-H8= 87.7074 C2-H8-N4= 69.4553 N4-C3-H8=115.08 N5-C2-H8= 81.7123 N5-C3-H8=145.34 N5-N4-H8=148.2699 C6-C2-H8=110.5522 C6-C3-H8=175.5787 C6-N4-H8=118.0312 C1-C2-H9=122.1974 C1-H9-C3= 66.3415 C3-C2-H9=120.8426 N4-C1-H9= 85.6779 N4-C2-H9=148.3579 N4-C3-H9=149.0417 N5-C1-H9=114.5602 N5-C2-H9=177.2401 N5-C3-H9=118.7816 C6-C1-H9=142.0755 C6-C2-H9=153.92 C6-C3-H9= 88.543 H7-C1-H9=167.3903 C1-H9-H8= 91.7739 H8-C2-H9= 95.5278 H8-C3-H9= 95.8784 N4-H8-H9= 94.8407 C2-C1-H10=122.1974 C3-C1-H10=153.92 C3-C2-H10=142.0755 N4-C1-H10=177.2401 N4-C2-H10=114.5602 N5-C1-H10=148.3579 N5-C2-H10= 85.6779 C6-C1-H10=120.8426 C2-H10-C6= 66.3415 C3-C6-H10= 88.543 N4-C6-H10=118.7816 N5-C6-H10=149.0417 H7-C1-H10= 95.5278 C2-H10-H7= 91.7739 N5-H7-H10= 94.8407 H7-C6-H10= 95.8784 H8-C2-H10=167.3903 H9-C1-H10= 97.0819 H9-C2-H10= 97.0819 C3-H9-H10= 91.457 C6-H10-H9= 91.457 H7-H10-H9=116.8894 H8-H9-H10=116.8894 Dihedral angles: N4-C3-C2-C1= 0. N5-C3-C2-C1= 0. N5-N4-C2-C1= 0. N5-N4-C3-C1= 0. N5-N4-C3-C2= 0. C6-C1-C2-C3= 0. N4-C6-C1-C2= 0. C3-N4-C6-C1= 0. C6-N4-C3-C2= 0. N5-C6-C1-C2= 0. C3-N5-C6-C1= 0. C6-N5-C3-C2= 0. N4-N5-C6-C1= 0. N4-N5-C6-C2= 0. C6-N5-N4-C3= 0. H7-C1-C2-C3= 0. H7-C1-C2-N4= 0. H7-C1-C3-N4= 0. N5-H7-C1-C2= 0. C3-N5-H7-C1= 0. H7-N5-C3-C2= 0. N4-N5-H7-C1= 0. H7-N5-N4-C2= 0. H7-N5-N4-C3= 0. H7-C6-C1-C2= 180. H7-C6-C1-C3= 180. H7-C6-C2-C3= 180. H7-C6-N4-C1= 180. H7-C6-N4-C2= 180. H7-C6-N4-C3= 180. H7-C6-N5-C1= 180. H7-C6-N5-C2= 180. H7-C6-N5-C3= 180. H7-C6-N5-N4= 180. H8-C3-C2-C1= 180. N4-H8-C2-C1= 0. H8-C3-N4-C1= 180. H8-C3-N4-C2= 180. H8-C2-C1-N5= 0. H8-C3-N5-C1= 180. H8-C3-N5-C2= 180. H8-N4-N5-C1= 0. N5-N4-H8-C2= 0. H8-C3-N4-N5= 180. H8-C2-C1-C6= 0. H8-C3-C1-C6= 180. H8-C3-C2-C6= 180. H8-N4-C6-C1= 0. C6-N4-H8-C2= 0. H8-C3-N4-C6= 180. H8-C2-C6-N5= 0. H8-C3-N5-C6= 180. H8-N4-N5-C6= 0. H8-C2-C1-H7= 0. H8-C3-C1-H7= 180. H8-N4-C1-H7= 180. H8-C2-N5-H7= 180. H8-C3-N5-H7= 180. H8-N4-N5-H7= 0. H8-C2-C6-H7= 180. H8-C3-C6-H7= 0. H8-N4-C6-H7= 180. H9-C2-C3-C1= 180. H9-C2-N4-C1= 180. N4-C3-H9-C1= 0. H9-C2-C3-N4= 180. H9-C2-C1-N5= 180. N5-C3-H9-C1= 0. H9-C2-C3-N5= 180. H9-C1-N5-N4= 0. H9-C2-N4-N5= 180. H9-C3-N4-N5= 0. H9-C2-C1-C6= 180. C6-C1-H9-C3= 0. H9-C2-C6-C3= 180. H9-C1-C6-N4= 0. H9-C2-C6-N4= 180. H9-C3-N4-C6= 0. H9-C1-C6-N5= 0. H9-C2-C6-N5= 180. H9-C3-N5-C6= 0. H9-C2-C1-H7= 180. H7-C1-H9-C3= 0. H9-C1-H7-N5= 0. H9-C2-N5-H7= 180. H9-C3-N5-H7= 0. H9-C1-C6-H7= 180. H9-C2-C6-H7= 0. H9-C3-C6-H7= 180. H8-C3-H9-C1= 180. H9-C2-C3-H8= 0. N4-H8-H9-C1= 0. H9-C2-H8-N4= 180. H9-C3-H8-N4= 180. H8-H9-C1-N5= 0. H9-H8-N4-N5= 0. H8-H9-C1-C6= 0. H9-H8-N4-C6= 0. H8-H9-C1-H7= 0. H10-C1-C2-C3= 180. H10-C1-C2-N4= 180. H10-C1-C3-N4= 180. H10-C2-C3-N4= 0. H10-C1-N5-C2= 180. H10-C1-C3-N5= 180. H10-C2-C3-N5= 0. H10-C1-N5-N4= 180. H10-C2-N4-N5= 0. H10-C1-C6-C2= 180. H10-C1-C6-C3= 180. C6-H10-C2-C3= 0. H10-C1-C6-N4= 180. N4-C6-H10-C2= 0. H10-C6-N4-C3= 0. H10-C1-C6-N5= 180. N5-C6-H10-C2= 0. H10-C6-N5-C3= 0. H10-C6-N5-N4= 0. H7-H10-C2-C3= 0. H7-H10-C2-N4= 0. H10-C1-H7-N5= 180. N5-H7-H10-C2= 0. H10-H7-N5-C3= 0. H10-H7-N5-N4= 0. H10-C1-C6-H7= 0. H7-C6-H10-C2= 180. H10-C6-H7-N5= 180. H10-C1-C2-H8= 180. H10-C1-C3-H8= 0. H10-C2-C3-H8= 180. H10-C1-N4-H8= 180. H10-C2-H8-N4= 0. H8-C2-H10-C6= 0. H10-C6-C3-H8= 180. H10-C6-N4-H8= 0. H8-C2-H10-H7= 0. H10-C1-C2-H9= 0. H10-C1-H9-C3= 180. H10-C2-H9-C3= 180. H10-H9-C3-N4= 0. H10-H9-C3-N5= 0. H9-C2-H10-C6= 180. C6-H10-H9-C3= 0. H9-H10-C6-N4= 0. H9-H10-C6-N5= 0. H9-C2-H10-H7= 180. H7-H10-H9-C3= 0. H9-H10-H7-N5= 0. H9-H10-C6-H7= 180. H10-C1-H9-H8= 180. H10-C2-H9-H8= 180. H10-H9-C3-H8= 180. H10-H9-H8-N4= 0. H8-H9-H10-C6= 0. H8-H9-H10-H7= 0. Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.382968 0.000000 3 C 2.371712 1.399159 0.000000 4 N 2.766436 2.409356 1.335390 0.000000 5 N 2.409356 2.766436 2.308052 1.336382 0.000000 6 C 1.399159 2.371712 2.651815 2.308052 1.335390 7 H 2.175117 3.376700 3.738680 3.263305 2.050098 8 H 3.376700 2.175117 1.089162 2.050098 3.263305 9 H 2.166696 1.086559 2.167234 3.382752 3.852091 10 H 1.086559 2.166696 3.381546 3.852091 3.382752 6 7 8 9 10 6 C 0.000000 7 H 1.089162 0.000000 8 H 3.738680 4.823661 0.000000 9 H 3.381546 4.315518 2.523358 0.000000 10 H 2.167234 2.523358 4.315518 2.540883 0.000000 Interatomic angles: C1-C2-C3=116.9641 C1-C2-N4= 89.4461 C1-C3-N4= 92.2156 C2-C3-N4=123.5291 C2-C1-N5= 89.4461 C1-C3-N5= 61.9566 C2-C3-N5= 93.2701 C1-N5-N4= 90.5539 C2-N4-N5= 90.5539 C3-N4-N5=119.5068 C2-C1-C6=116.9641 C3-C1-C6= 85.2417 C3-C2-C6= 85.2417 C1-C6-N4= 93.2701 C2-C6-N4= 61.9566 C3-N4-C6= 89.2727 C1-C6-N5=123.5291 C2-C6-N5= 92.2156 C3-N5-C6= 89.2727 N4-N5-C6=119.5068 C2-C1-H7=142.2717 C3-C1-H7=110.5493 N4-C1-H7= 81.7102 C1-H7-N5= 69.4606 C2-N5-H7= 87.7063 C3-N5-H7=118.0336 N4-N5-H7=148.2677 C1-C6-H7=121.384 C2-C6-H7=152.6974 C3-C6-H7=175.5801 N4-C6-H7=145.346 N5-C6-H7=115.087 C1-C2-H8=142.2717 C1-C3-H8=152.6974 C2-C3-H8=121.384 C1-N4-H8= 87.7063 C2-H8-N4= 69.4606 N4-C3-H8=115.087 N5-C2-H8= 81.7102 N5-C3-H8=145.346 N5-N4-H8=148.2677 C6-C2-H8=110.5493 C6-C3-H8=175.5801 C6-N4-H8=118.0336 C1-C2-H9=122.1973 C1-H9-C3= 66.3561 C3-C2-H9=120.8386 N4-C1-H9= 85.6718 N4-C2-H9=148.3567 N4-C3-H9=149.0266 N5-C1-H9=114.5565 N5-C2-H9=177.2413 N5-C3-H9=118.7676 C6-C1-H9=142.0745 C6-C2-H9=153.9197 C6-C3-H9= 88.5335 H7-C1-H9=167.3821 C1-H9-H8= 91.7828 H8-C2-H9= 95.531 H8-C3-H9= 95.8864 N4-H8-H9= 94.839 C2-C1-H10=122.1973 C3-C1-H10=153.9197 C3-C2-H10=142.0745 N4-C1-H10=177.2413 N4-C2-H10=114.5565 N5-C1-H10=148.3567 N5-C2-H10= 85.6718 C6-C1-H10=120.8386 C2-H10-C6= 66.3561 C3-C6-H10= 88.5335 N4-C6-H10=118.7676 N5-C6-H10=149.0266 H7-C1-H10= 95.531 C2-H10-H7= 91.7828 N5-H7-H10= 94.839 H7-C6-H10= 95.8864 H8-C2-H10=167.3821 H9-C1-H10= 97.0869 H9-C2-H10= 97.0869 C3-H9-H10= 91.4665 C6-H10-H9= 91.4665 H7-H10-H9=116.8932 H8-H9-H10=116.8932 Dihedral angles: N4-C3-C2-C1= 0. N5-C3-C2-C1= 0. N5-N4-C2-C1= 0. N5-N4-C3-C1= 0. N5-N4-C3-C2= 0. C6-C1-C2-C3= 0. N4-C6-C1-C2= 0. C3-N4-C6-C1= 0. C6-N4-C3-C2= 0. N5-C6-C1-C2= 0. C3-N5-C6-C1= 0. C6-N5-C3-C2= 0. N4-N5-C6-C1= 0. N4-N5-C6-C2= 0. C6-N5-N4-C3= 0. H7-C1-C2-C3= 0. H7-C1-C2-N4= 0. H7-C1-C3-N4= 0. N5-H7-C1-C2= 0. C3-N5-H7-C1= 0. H7-N5-C3-C2= 0. N4-N5-H7-C1= 0. H7-N5-N4-C2= 0. H7-N5-N4-C3= 0. H7-C6-C1-C2= 180. H7-C6-C1-C3= 180. H7-C6-C2-C3= 180. H7-C6-N4-C1= 180. H7-C6-N4-C2= 180. H7-C6-N4-C3= 180. H7-C6-N5-C1= 180. H7-C6-N5-C2= 180. H7-C6-N5-C3= 180. H7-C6-N5-N4= 180. H8-C3-C2-C1= 180. N4-H8-C2-C1= 0. H8-C3-N4-C1= 180. H8-C3-N4-C2= 180. H8-C2-C1-N5= 0. H8-C3-N5-C1= 180. H8-C3-N5-C2= 180. H8-N4-N5-C1= 0. N5-N4-H8-C2= 0. H8-C3-N4-N5= 180. H8-C2-C1-C6= 0. H8-C3-C1-C6= 180. H8-C3-C2-C6= 180. H8-N4-C6-C1= 0. C6-N4-H8-C2= 0. H8-C3-N4-C6= 180. H8-C2-C6-N5= 0. H8-C3-N5-C6= 180. H8-N4-N5-C6= 0. H8-C2-C1-H7= 0. H8-C3-C1-H7= 180. H8-N4-C1-H7= 180. H8-C2-N5-H7= 180. H8-C3-N5-H7= 180. H8-N4-N5-H7= 0. H8-C2-C6-H7= 180. H8-C3-C6-H7= 0. H8-N4-C6-H7= 180. H9-C2-C3-C1= 180. H9-C2-N4-C1= 180. N4-C3-H9-C1= 0. H9-C2-C3-N4= 180. H9-C2-C1-N5= 180. N5-C3-H9-C1= 0. H9-C2-C3-N5= 180. H9-C1-N5-N4= 0. H9-C2-N4-N5= 180. H9-C3-N4-N5= 0. H9-C2-C1-C6= 180. C6-C1-H9-C3= 0. H9-C2-C6-C3= 180. H9-C1-C6-N4= 0. H9-C2-C6-N4= 180. H9-C3-N4-C6= 0. H9-C1-C6-N5= 0. H9-C2-C6-N5= 180. H9-C3-N5-C6= 0. H9-C2-C1-H7= 180. H7-C1-H9-C3= 0. H9-C1-H7-N5= 0. H9-C2-N5-H7= 180. H9-C3-N5-H7= 0. H9-C1-C6-H7= 180. H9-C2-C6-H7= 0. H9-C3-C6-H7= 180. H8-C3-H9-C1= 180. H9-C2-C3-H8= 0. N4-H8-H9-C1= 0. H9-C2-H8-N4= 180. H9-C3-H8-N4= 180. H8-H9-C1-N5= 0. H9-H8-N4-N5= 0. H8-H9-C1-C6= 0. H9-H8-N4-C6= 0. H8-H9-C1-H7= 0. H10-C1-C2-C3= 180. H10-C1-C2-N4= 180. H10-C1-C3-N4= 180. H10-C2-C3-N4= 0. H10-C1-N5-C2= 180. H10-C1-C3-N5= 180. H10-C2-C3-N5= 0. H10-C1-N5-N4= 180. H10-C2-N4-N5= 0. H10-C1-C6-C2= 180. H10-C1-C6-C3= 180. C6-H10-C2-C3= 0. H10-C1-C6-N4= 180. N4-C6-H10-C2= 0. H10-C6-N4-C3= 0. H10-C1-C6-N5= 180. N5-C6-H10-C2= 0. H10-C6-N5-C3= 0. H10-C6-N5-N4= 0. H7-H10-C2-C3= 0. H7-H10-C2-N4= 0. H10-C1-H7-N5= 180. N5-H7-H10-C2= 0. H10-H7-N5-C3= 0. H10-H7-N5-N4= 0. H10-C1-C6-H7= 0. H7-C6-H10-C2= 180. H10-C6-H7-N5= 180. H10-C1-C2-H8= 180. H10-C1-C3-H8= 0. H10-C2-C3-H8= 180. H10-C1-N4-H8= 180. H10-C2-H8-N4= 0. H8-C2-H10-C6= 0. H10-C6-C3-H8= 180. H10-C6-N4-H8= 0. H8-C2-H10-H7= 0. H10-C1-C2-H9= 0. H10-C1-H9-C3= 180. H10-C2-H9-C3= 180. H10-H9-C3-N4= 0. H10-H9-C3-N5= 0. H9-C2-H10-C6= 180. C6-H10-H9-C3= 0. H9-H10-C6-N4= 0. H9-H10-C6-N5= 0. H9-C2-H10-H7= 180. H7-H10-H9-C3= 0. H9-H10-H7-N5= 0. H9-H10-C6-H7= 180. H10-C1-H9-H8= 180. H10-C2-H9-H8= 180. H10-H9-C3-H8= 180. H10-H9-H8-N4= 0. H8-H9-H10-C6= 0. H8-H9-H10-H7= 0. ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 4.3128 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0000 Y= 4.2156 Z= -0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 4.2104 Z= -0.0000 ================================================== Magnetic-Field Properties Data Sources ================================================== Available properties: --------------------- - Nuclear quadrupole tensors ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- Baa, Bbb, Bcc : eigenvalues V(a), V(b), V(c): eigenvectors ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.7428 3.567 1.273 1.190 1.0000 -0.0000 0.0000 4 N(14) Bbb -0.5301 2.546 0.908 0.849 -0.0000 -0.3518 0.9361 Bcc 1.2728 -6.113 -2.181 -2.039 0.0000 0.9361 0.3518 Baa -0.7428 3.567 1.273 1.190 1.0000 -0.0000 0.0000 5 N(14) Bbb -0.5301 2.546 0.908 0.849 0.0000 0.3518 0.9361 Bcc 1.2728 -6.113 -2.181 -2.039 0.0000 0.9361 -0.3518 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.7246 3.480 1.242 1.161 1.0000 -0.0000 0.0000 4 N(14) Bbb -0.5287 2.539 0.906 0.847 -0.0000 -0.3500 0.9368 Bcc 1.2534 -6.019 -2.148 -2.008 -0.0000 0.9368 0.3500 Baa -0.7246 3.480 1.242 1.161 1.0000 0.0000 0.0000 5 N(14) Bbb -0.5287 2.539 0.906 0.847 -0.0000 0.3500 0.9368 Bcc 1.2534 -6.019 -2.148 -2.008 0.0000 0.9368 -0.3500 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.7223 3.469 1.238 1.157 1.0000 -0.0000 0.0000 4 N(14) Bbb -0.5284 2.538 0.906 0.847 -0.0000 -0.3498 0.9368 Bcc 1.2508 -6.007 -2.143 -2.004 -0.0000 0.9368 0.3498 Baa -0.7224 3.469 1.238 1.157 1.0000 0.0000 0.0000 5 N(14) Bbb -0.5284 2.538 0.906 0.847 -0.0000 0.3498 0.9368 Bcc 1.2508 -6.007 -2.144 -2.004 0.0000 0.9368 -0.3498 ================================================== 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. 1 19 19 -11.510 -58.112 29.215 1 3 3 -24.272 -103.646 31.523 2 19 19 -36.932 -69.450 1.804 17 3 20 126.499 -108.730 1.079 17 3 19 -30.507 -48.384 3.016 18 19 4 80.906 -99.623 2.906 18 3 19 -47.644 -55.721 1.393 7 Active Fermi resonances over 7 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 18 18 59.50522 -37.754 1 1 2 2 50.84474 -18.137 1 1 17 17 25.23149 -76.707 2 2 18 18 8.66048 -76.682 3 3 19 19 12.76252 13.357 17 17 18 18 34.27373 -46.928 17 17 2 2 25.61325 -37.568 7 Active 2-2 Darling-Dennison resonances over 7 (1-1) I J Freq. Diff. Darl. Denn. 5 6 3.31426 -10.402 7 8 82.96780 -14.216 17 18 17.13687 -30.827 3 Active 1-1 Darling-Dennison resonances over 3 ================================================== 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 0.000000D+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 0.462308D-01 0.302828D+00 0.125647D+00 0.179108D-02 0.322603D-01 11 0.211623D+00 0.355398D+00 0.236278D-01 0.107002D-03 0.197668D-01 12 0.667962D-04 0.159290D-01 0.233790D+00 0.754407D-01 0.860774D-02 13 0.964543D-02 0.214214D-01 0.755044D-01 0.359491D-01 0.114481D+00 14 0.146258D+00 0.296352D-02 0.889692D-04 0.239696D+00 0.218681D-01 15 0.374480D+00 0.544974D-01 0.660013D-01 0.102082D+00 0.105870D-02 16 0.264008D-01 0.110415D-02 0.511160D-02 0.295399D-01 0.360725D+00 17 0.489479D-04 0.418108D-04 0.750742D-01 0.571783D-01 0.245646D-01 18 0.189445D-04 0.000000D+00 0.294828D-02 0.111547D+00 0.106399D+00 19 0.830521D-02 0.800279D-01 0.626232D-01 0.808692D-02 0.669594D-03 20 0.190492D+00 0.547885D-02 0.178862D-03 0.146964D-01 0.304029D-02 21 0.118496D-01 0.140709D+00 0.539627D-02 0.172394D-01 0.601826D-02 22 0.582265D-01 0.416752D-01 0.118219D-01 0.209222D-01 0.388407D-01 23 0.123375D-01 0.721658D-03 0.103304D-01 0.241225D-02 0.471157D-01 24 0.139180D-02 0.248445D-01 0.780495D-01 0.177994D-01 0.229573D-01 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 0.672270D-01 0.532899D-03 0.812439D-04 0.199250D-02 0.000000D+00 11 0.404954D-01 0.151230D-03 0.679679D-02 0.242997D-01 0.000000D+00 12 0.885199D-01 0.957444D-02 0.421675D-02 0.647269D-01 0.000000D+00 13 0.195901D-01 0.341575D+00 0.102840D+00 0.493711D-02 0.000000D+00 14 0.514709D-01 0.125158D-01 0.344479D-02 0.915475D-02 0.000000D+00 15 0.158973D-01 0.538433D-01 0.506350D-03 0.737325D-02 0.000000D+00 16 0.160812D+00 0.120507D+00 0.112682D-04 0.288427D-02 0.000000D+00 17 0.646544D-01 0.568369D-01 0.608740D-02 0.103258D-01 0.253522D+00 18 0.419965D-01 0.234093D-01 0.974895D-04 0.131419D-01 0.716506D-01 19 0.122934D-01 0.474964D-03 0.394339D-03 0.691777D-01 0.129289D+00 20 0.854054D-03 0.370497D-01 0.378816D-04 0.426091D-02 0.994576D-02 21 0.330276D-02 0.124827D-01 0.248829D-02 0.617960D-01 0.532439D-01 22 0.317153D-01 0.296401D-01 0.152780D-02 0.126212D-01 0.269039D-01 23 0.553016D-01 0.511075D-01 0.319990D-01 0.355646D-03 0.405622D-02 24 0.349336D-01 0.000000D+00 0.115047D-02 0.789642D-01 0.431236D-02 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 0.920633D-01 0.149990D-02 0.394549D-01 0.286853D-01 0.403962D+00 18 0.685542D-01 0.586087D-03 0.148044D-01 0.496820D+00 0.464375D-01 19 0.620891D-01 0.225884D+00 0.136998D-01 0.876444D-02 0.430498D-01 20 0.147130D+00 0.120593D-01 0.501506D-01 0.993351D-01 0.133219D+00 21 0.112540D+00 0.124181D+00 0.687409D-03 0.904644D-03 0.252354D-04 22 0.122506D-03 0.200442D-01 0.537760D-01 0.204781D-03 0.573948D-01 23 0.970689D-04 0.992034D-02 0.509668D+00 0.167492D-01 0.844465D-02 24 0.191751D-01 0.775877D-01 0.362145D-02 0.411612D-02 0.101846D-01 16 17 18 19 20 16 0.000000D+00 17 0.591678D-02 0.000000D+00 18 0.119909D+00 0.000000D+00 0.000000D+00 19 0.555025D-03 0.000000D+00 0.000000D+00 0.000000D+00 20 0.580450D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.112808D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.417114D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.701406D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.724624D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.514467D+02 2 -0.395973D+02 -0.524828D+02 3 0.131846D+02 0.812374D+00 -0.671802D+01 4 0.278678D+01 0.399229D+02 -0.405245D+01 -0.805649D+01 5 0.171802D+02 0.824634D+01 -0.105048D+02 -0.494879D+01 -0.271434D+01 6 0.226483D+02 0.355678D+01 -0.137064D+02 -0.504061D+01 -0.129917D+02 7 0.387928D+01 0.128180D+02 -0.171425D+02 -0.108888D+02 -0.533409D+01 8 0.762606D+00 -0.384230D+00 -0.305003D+01 -0.106684D+02 -0.196427D+01 9 0.562902D+01 0.941145D+00 -0.326044D+01 -0.109552D+01 -0.191552D+01 10 0.486109D+02 0.258093D+02 -0.344666D+01 -0.146890D+01 -0.422585D+01 11 0.296198D+02 0.570631D+02 -0.239403D+01 -0.416458D+01 -0.424290D+01 12 0.536154D-01 0.993925D+00 0.664032D+00 0.219088D+00 0.161473D+01 13 0.112903D+02 0.290127D+01 0.585969D+01 0.360708D+01 0.199860D+01 14 0.255834D+02 0.512108D+02 -0.100176D+01 -0.545727D+01 -0.340959D+01 15 0.764781D+02 0.398694D+02 -0.359197D+01 -0.327446D+01 -0.596393D+01 16 0.753130D+01 0.165330D+02 0.125008D+01 0.506119D+00 0.124493D+01 17 -0.166758D+03 -0.811185D+02 0.791726D+01 0.139198D+02 0.151465D+02 18 -0.810918D+02 -0.168816D+03 0.700383D+01 0.219888D+02 0.102958D+02 19 0.678841D+01 0.172531D+02 -0.434282D+01 -0.158559D+02 -0.976614D+01 20 0.306434D+02 0.135469D+02 -0.969632D+01 -0.595707D+01 -0.107250D+02 21 0.210985D+01 0.266875D+02 -0.283787D+01 -0.137921D+02 -0.684555D+01 22 0.165886D+02 0.342502D+01 -0.534918D+01 -0.414150D+01 -0.700956D+01 23 0.160514D+01 -0.261993D+00 -0.135077D+01 -0.131221D+01 -0.181108D+01 24 0.210257D+01 0.491066D+01 -0.994466D-01 -0.310947D+01 -0.113618D+01 6 7 8 9 10 6 -0.770533D+01 7 -0.510261D+01 -0.284163D+01 8 -0.919064D+01 -0.795736D+01 -0.563420D+01 9 -0.241111D+01 -0.801127D+00 -0.480547D+00 -0.157197D+00 10 -0.430490D+01 -0.232273D+01 -0.623316D+00 -0.122488D+01 -0.992511D+01 11 -0.517009D+01 -0.378573D+01 0.459659D+00 -0.732810D+00 -0.349426D+02 12 0.296502D+01 -0.188472D+01 0.181982D-01 0.346619D-01 -0.609212D+00 13 0.296199D+01 0.203207D+01 0.451702D+01 0.146403D+00 -0.974697D+01 14 -0.227566D+01 -0.292479D+01 -0.116281D+01 -0.700804D+00 -0.306200D+02 15 -0.296190D+01 -0.295536D+01 -0.473598D+00 -0.198774D+01 -0.617871D+02 16 0.767387D+01 -0.965756D+00 0.359848D+01 -0.585288D+00 -0.910890D+01 17 0.178569D+02 0.618913D+01 0.411999D+00 0.445676D+01 0.435095D+02 18 0.796788D+01 0.108020D+02 -0.496153D-01 0.203565D+01 0.319413D+02 19 -0.135029D+02 -0.409270D+01 -0.828165D+01 -0.118567D+01 -0.230737D+01 20 -0.166683D+02 -0.340263D+01 -0.476228D+00 -0.256252D+01 -0.375618D+01 21 -0.105571D+02 -0.544392D+01 0.942345D-01 -0.194715D+01 -0.189311D+01 22 -0.634208D+01 -0.225441D+01 -0.316128D+01 -0.156729D+01 -0.381875D+01 23 -0.286533D+01 -0.265310D-01 -0.564449D+00 -0.331911D+00 -0.456301D+00 24 -0.987334D+00 -0.894039D+00 0.871798D+00 0.972778D+00 0.695916D+00 11 12 13 14 15 11 -0.132685D+02 12 -0.108546D+01 -0.344923D-01 13 -0.563656D+01 -0.259981D+01 -0.303497D+01 14 -0.475657D+02 -0.115037D+01 -0.650769D+01 -0.104882D+02 15 -0.529645D+02 -0.987474D+00 -0.121612D+02 -0.465508D+02 -0.236260D+02 16 -0.144034D+02 -0.176409D-01 -0.341831D+01 -0.133183D+02 -0.186954D+02 17 0.367873D+02 0.276096D+00 0.913151D+01 0.317715D+02 0.674883D+02 18 0.509520D+02 0.763213D+00 0.493863D+01 0.448356D+02 0.488804D+02 19 -0.307044D+01 0.635428D+00 0.209034D+01 -0.309792D+01 -0.238476D+01 20 -0.377637D+01 0.718159D+00 0.892490D+00 -0.236239D+01 -0.735466D+01 21 -0.557924D+01 0.992820D+00 0.589568D+00 -0.473433D+01 -0.297554D+01 22 -0.213213D+01 -0.200551D+01 -0.226660D+01 -0.249316D+01 -0.765408D+01 23 -0.518285D+00 -0.468453D+00 -0.594295D-01 -0.456489D+00 -0.615367D+00 24 -0.123938D+01 -0.385809D-02 -0.172572D+00 -0.157734D+01 -0.131585D+01 16 17 18 19 20 16 -0.320255D+01 17 0.975135D+01 -0.363851D+02 18 0.141432D+02 -0.102335D+03 -0.369033D+02 19 0.418839D+01 0.127139D+02 0.753637D+01 -0.464269D+01 20 0.240400D+01 0.193681D+02 0.179777D+02 -0.158267D+02 -0.469490D+01 21 0.152214D+01 0.794338D+01 0.205372D+02 -0.111555D+02 -0.705196D+01 22 -0.904865D+00 0.138777D+02 0.685130D+01 -0.113392D+02 -0.784970D+01 23 0.525778D+00 0.106967D+01 0.193875D+00 -0.386775D+01 -0.205740D+01 24 -0.176306D+01 0.274235D+01 0.423447D+01 -0.352115D+01 -0.177969D+01 21 22 23 24 21 -0.475031D+01 22 -0.167181D+01 -0.202301D+01 23 -0.153386D+01 -0.163501D+01 -0.212293D+00 24 -0.372018D+01 -0.102516D+01 -0.101906D+00 -0.144003D+00 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.282090D+02 2 0.219267D+02 0.287261D+02 3 -0.136533D+02 -0.339528D+01 0.301287D+01 4 -0.343109D+01 -0.337538D+02 0.110639D+01 0.253017D+01 5 -0.215797D+02 -0.102426D+02 0.542530D+01 0.297781D+01 0.266564D+01 6 -0.241832D+02 -0.311427D+01 0.497999D+01 0.163845D+01 0.122857D+02 7 -0.477234D+01 -0.155595D+02 0.798354D+01 0.639410D+01 0.409205D+01 8 -0.921024D+00 -0.764735D+00 0.157121D+01 0.463715D+01 0.190242D+01 9 -0.599591D+01 -0.976191D+00 0.100836D+01 -0.600639D+00 0.124075D+01 10 -0.554504D+02 -0.295483D+02 0.113090D+01 0.198667D+01 0.275087D+01 11 -0.332679D+02 -0.621773D+02 0.350832D+00 0.547012D+01 0.271009D+01 12 -0.769821D+00 -0.213688D+01 -0.278898D+01 -0.196859D+01 -0.161949D+01 13 -0.112904D+02 -0.291297D+01 -0.766745D+01 -0.407848D+01 -0.201461D+01 14 -0.290436D+02 -0.569907D+02 0.193091D+00 0.501517D+01 0.230307D+01 15 -0.822680D+02 -0.424970D+02 0.288158D+01 0.302609D+01 0.682422D+01 16 -0.749535D+01 -0.163807D+02 -0.267006D+01 -0.120534D+01 -0.296032D+01 17 0.911284D+02 0.444286D+02 -0.115177D+02 -0.107875D+02 -0.189794D+02 18 0.443607D+02 0.924681D+02 -0.600617D+01 -0.263777D+02 -0.131561D+02 19 -0.725523D+01 -0.126502D+02 0.120672D+01 0.440052D+01 0.502882D+01 20 -0.315375D+02 -0.112000D+02 0.269077D+01 0.199481D+01 0.593176D+01 21 -0.313250D+01 -0.320370D+02 0.468673D+00 0.858138D+01 0.420210D+01 22 -0.202241D+02 -0.548842D+01 0.152011D+01 0.234226D+01 0.669514D+01 23 -0.350005D+01 -0.756803D+00 -0.122006D+01 -0.141834D+01 0.451490D+00 24 -0.249783D+01 -0.544114D+01 -0.243086D+01 0.122648D+01 0.538838D+00 6 7 8 9 10 6 0.559508D+01 7 0.365578D+01 0.201043D+01 8 0.672918D+01 0.496469D+01 0.250272D+01 9 0.540859D+00 0.462244D+00 0.862777D-01 0.320599D+00 10 0.396564D+01 0.109734D+01 -0.147958D+00 0.866161D+00 0.124173D+02 11 0.134780D+01 0.317653D+01 -0.335262D+00 0.276040D+00 0.343425D+02 12 -0.482374D+01 -0.204527D+01 -0.234025D+01 -0.534949D+00 0.316982D+01 13 -0.357135D+01 -0.565665D+01 -0.473817D+01 -0.112810D+01 0.816080D+01 14 0.168025D+01 0.279384D+01 -0.547552D-01 0.376247D+00 0.315614D+02 15 0.689317D+01 0.274261D+01 0.133448D+00 0.197409D+01 0.599690D+02 16 -0.667176D+01 -0.415089D+00 -0.255127D+01 0.370401D+00 0.791905D+01 17 -0.192149D+02 -0.757575D+01 -0.890009D+00 -0.489175D+01 -0.496285D+02 18 -0.833273D+01 -0.130247D+02 -0.837683D+00 -0.224066D+01 -0.363144D+02 19 0.640385D+01 0.152226D+01 0.311026D+01 -0.189367D+01 0.822438D+00 20 0.101323D+02 0.150275D+01 0.226448D+00 0.147119D+01 0.473530D+01 21 0.338699D+01 0.380077D+01 0.434183D+00 -0.580305D+00 0.217744D+01 22 0.553198D+01 0.136420D+01 0.122582D+01 0.143198D+01 0.332413D+01 23 -0.583117D-01 -0.137115D+01 -0.917051D+00 -0.482420D+00 0.236432D+00 24 -0.320739D+00 -0.192170D+00 -0.786982D+00 0.477925D+00 0.621912D+00 11 12 13 14 15 11 0.126431D+02 12 0.127510D+01 0.970732D+00 13 0.454710D+01 0.213831D+01 0.340838D+01 14 0.440842D+02 0.128492D+01 0.431487D+01 0.104210D+02 15 0.514717D+02 0.557371D+00 0.138999D+02 0.452253D+02 0.233021D+02 16 0.130421D+02 0.184670D+01 0.344461D+01 0.120725D+02 0.145601D+02 17 -0.406673D+02 -0.114990D+01 -0.917918D+01 -0.356831D+02 -0.724794D+02 18 -0.553616D+02 -0.183769D+01 -0.492567D+01 -0.502906D+02 -0.521048D+02 19 0.173982D+01 -0.306017D+01 -0.338009D+01 0.103655D+01 0.163591D+01 20 0.348213D+01 -0.124956D+01 -0.115271D+01 0.267042D+01 0.761131D+01 21 0.561667D+01 -0.163368D+01 -0.979189D+00 0.468776D+01 0.344504D+01 22 0.231632D+01 -0.111420D+01 -0.108949D+01 0.132646D+01 0.593306D+01 23 -0.289905D+00 -0.654043D+00 -0.944518D+00 -0.492280D+00 -0.513172D+00 24 0.112678D+01 -0.578790D+00 0.109122D+01 0.728010D+00 0.117463D+01 16 17 18 19 20 16 0.357357D+01 17 -0.966310D+01 0.200515D+02 18 -0.140971D+02 0.561347D+02 0.202891D+02 19 -0.590243D+01 -0.855125D+01 -0.113849D+02 0.168900D+01 20 -0.249958D+01 -0.267052D+02 -0.162560D+02 0.356636D+01 0.213054D+01 21 -0.332533D+01 -0.101226D+02 -0.250689D+02 0.506142D+01 0.329797D+01 22 -0.200864D+01 -0.167886D+02 -0.914478D+01 0.443284D+01 0.514689D+01 23 -0.242865D+01 -0.279439D+01 -0.141372D+01 -0.108838D+01 0.957147D+00 24 -0.965119D+00 -0.308856D+01 -0.472310D+01 0.144978D+00 0.676455D+00 21 22 23 24 21 0.248607D+01 22 0.140005D+01 0.129057D+01 23 0.516483D+00 0.144255D+01 -0.164382D+00 24 0.211862D+01 0.677074D+00 -0.814158D+00 0.413998D+00 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.232377D+02 2 -0.176706D+02 -0.237567D+02 3 -0.468671D+00 -0.258290D+01 -0.370515D+01 4 -0.644313D+00 0.616913D+01 -0.294606D+01 -0.552631D+01 5 -0.439950D+01 -0.199621D+01 -0.507955D+01 -0.197097D+01 -0.487065D-01 6 -0.153490D+01 0.442510D+00 -0.872643D+01 -0.340216D+01 -0.705988D+00 7 -0.893061D+00 -0.274150D+01 -0.915901D+01 -0.449466D+01 -0.124204D+01 8 -0.158419D+00 -0.114897D+01 -0.147882D+01 -0.603123D+01 -0.618522D-01 9 -0.366887D+00 -0.350457D-01 -0.225207D+01 -0.169616D+01 -0.674777D+00 10 -0.679319D+01 -0.343619D+01 -0.219011D+01 0.519569D+00 -0.144271D+01 11 -0.343648D+01 -0.475872D+01 -0.201957D+01 0.130565D+01 -0.151305D+01 12 -0.716138D+00 -0.112702D+01 -0.189116D+01 -0.167406D+01 0.384659D-02 13 0.950320D-02 0.972534D-02 -0.173226D+01 -0.435446D+00 0.984802D-01 14 -0.331391D+01 -0.577692D+01 -0.808583D+00 -0.202399D+00 -0.108465D+01 15 -0.541543D+01 -0.257312D+01 -0.644386D+00 -0.146286D+00 0.861349D+00 16 0.623546D-01 0.153381D+00 -0.141487D+01 -0.669684D+00 -0.135466D+01 17 -0.756294D+02 -0.366898D+02 -0.352536D+01 0.318955D+01 -0.380833D+01 18 -0.367311D+02 -0.763477D+02 0.100061D+01 -0.427741D+01 -0.275392D+01 19 -0.458509D+00 0.468292D+01 -0.307348D+01 -0.114473D+02 -0.473665D+01 20 -0.703584D+00 0.235245D+01 -0.700537D+01 -0.394756D+01 -0.479022D+01 21 -0.101080D+01 -0.520884D+01 -0.236381D+01 -0.519348D+01 -0.263744D+01 22 -0.357727D+01 -0.202172D+01 -0.381725D+01 -0.177832D+01 -0.275579D+00 23 -0.188257D+01 -0.101807D+01 -0.256050D+01 -0.272813D+01 -0.131248D+01 24 -0.393866D+00 -0.505636D+00 -0.245225D+01 -0.186519D+01 -0.574388D+00 6 7 8 9 10 6 -0.211026D+01 7 -0.144684D+01 -0.831197D+00 8 -0.246146D+01 -0.299267D+01 -0.313148D+01 9 -0.187025D+01 -0.338883D+00 -0.394269D+00 0.163402D+00 10 -0.272031D+00 -0.122486D+01 -0.771193D+00 -0.356731D+00 0.249221D+01 11 -0.378179D+01 -0.609051D+00 0.131194D+00 -0.432471D+00 -0.600085D+00 12 -0.177021D+01 -0.392041D+01 -0.231783D+01 -0.435560D+00 0.256061D+01 13 -0.589771D+00 -0.328300D+01 -0.118305D+00 -0.976756D+00 -0.158617D+01 14 -0.543945D+00 -0.118432D+00 -0.121412D+01 -0.315402D+00 0.941374D+00 15 0.394717D+01 -0.158909D+00 -0.339644D+00 -0.627638D-02 -0.181814D+01 16 0.116292D+01 -0.126034D+01 0.104722D+01 -0.212002D+00 -0.118984D+01 17 -0.129336D+01 -0.132978D+01 -0.471924D+00 -0.424668D+00 -0.586548D+01 18 -0.322854D+00 -0.219926D+01 -0.887201D+00 -0.191868D+00 -0.430146D+01 19 -0.708679D+01 -0.256997D+01 -0.517099D+01 -0.301016D+01 -0.135564D+01 20 -0.653511D+01 -0.186283D+01 -0.249742D+00 -0.108707D+01 0.989060D+00 21 -0.716683D+01 -0.163067D+01 0.530906D+00 -0.246566D+01 0.337569D+00 22 -0.778378D+00 -0.860570D+00 -0.193393D+01 -0.122685D+00 -0.467717D+00 23 -0.286834D+01 -0.134657D+01 -0.144950D+01 -0.813976D+00 -0.215813D+00 24 -0.127314D+01 -0.108621D+01 0.859670D-01 0.152967D+01 0.132214D+01 11 12 13 14 15 11 -0.625432D+00 12 0.189640D+00 0.936240D+00 13 -0.108946D+01 -0.461497D+00 0.373409D+00 14 -0.348150D+01 0.134548D+00 -0.219283D+01 -0.672190D-01 15 -0.149276D+01 -0.430103D+00 0.173876D+01 -0.132548D+01 -0.323905D+00 16 -0.136130D+01 0.182906D+01 0.263007D-01 -0.124576D+01 -0.413525D+01 17 -0.378792D+01 -0.872305D+00 -0.821532D-02 -0.388297D+01 -0.458716D+01 18 -0.434103D+01 -0.107389D+01 0.277699D-01 -0.495812D+01 -0.317800D+01 19 -0.126853D+01 -0.219886D+01 -0.127605D+01 -0.205261D+01 -0.705800D+00 20 -0.147103D+00 -0.519342D+00 -0.210065D+00 0.407369D+00 0.389866D+00 21 0.149963D+00 -0.516674D+00 -0.388933D+00 -0.456712D-01 0.469531D+00 22 0.184308D+00 -0.309967D+01 -0.330232D+01 -0.116649D+01 -0.166362D+01 23 -0.808093D+00 -0.111258D+01 -0.494279D+00 -0.932020D+00 -0.112009D+01 24 -0.934228D-01 -0.505061D+00 0.922265D+00 -0.845217D+00 -0.131041D+00 16 17 18 19 20 16 0.371019D+00 17 0.941688D-01 -0.163336D+02 18 0.165965D+00 -0.461999D+02 -0.166142D+02 19 -0.171349D+01 0.416265D+01 -0.384855D+01 -0.295369D+01 20 -0.375370D-01 -0.733711D+01 0.172168D+01 -0.122604D+02 -0.256436D+01 21 -0.169038D+01 -0.217918D+01 -0.453168D+01 -0.609403D+01 -0.375399D+01 22 -0.249639D+01 -0.291094D+01 -0.229348D+01 -0.690632D+01 -0.270281D+01 23 -0.183273D+01 -0.172472D+01 -0.121984D+01 -0.495612D+01 -0.110025D+01 24 -0.272811D+01 -0.346210D+00 -0.488631D+00 -0.337617D+01 -0.110323D+01 21 22 23 24 21 -0.226424D+01 22 -0.271763D+00 -0.732439D+00 23 -0.101737D+01 -0.192462D+00 -0.376675D+00 24 -0.160156D+01 -0.348086D+00 -0.916064D+00 0.269995D+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 -- -- -- -- -- -- 1-1 | 8(1) | | 7(1) | 0.98561D+03 | -0.71078D+01 | 0.10637D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 5(1) | 0.11452D+04 | -0.52012D+01 | 0.11563D+04 -- -- -- -- -- -- 2-2 | 19(2) | | 3(2) | 0.31099D+04 | 0.66786D+01 | 0.31277D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 19(1) 4(1) | 0.30312D+04 | -0.35222D+02 | 0.29932D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 3(1) 19(1) | 0.30312D+04 | -0.19700D+02 | 0.31224D+04 -- -- -- -- -- -- 1-1 | 18(1) | | 17(1) | 0.30312D+04 | -0.15414D+02 | 0.30498D+04 -- -- -- -- -- -- 2-2 | 18(2) | | 2(2) | 0.60292D+04 | -0.38341D+02 | 0.60404D+04 -- -- -- -- -- -- 2-2 | 18(2) | | 17(2) | 0.60292D+04 | -0.23464D+02 | 0.60670D+04 -- -- -- -- -- -- 2-2 | 18(2) | | 1(2) | 0.60292D+04 | -0.18877D+02 | 0.60801D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 19(2) | 0.30440D+04 | -0.17362D+02 | 0.31099D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 17(2) | 0.60404D+04 | -0.18784D+02 | 0.60670D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 1(2) | 0.60404D+04 | -0.90683D+01 | 0.60801D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 3(1) 20(1) | 0.30498D+04 | -0.38442D+02 | 0.29758D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 3(1) 19(1) | 0.30498D+04 | -0.17107D+02 | 0.31224D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 1(2) | 0.60670D+04 | -0.38353D+02 | 0.60801D+04 -- -- -- -- -- -- 1-2 | 1(1) | | 19(2) | 0.30633D+04 | -0.14528D+02 | 0.31099D+04 -- -- -- -- -- -- 1-2 | 1(1) | | 3(2) | 0.30633D+04 | -0.25911D+02 | 0.31277D+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 |17(1)> has overlap of 60.3% with state 23 State |19(1);4(1)> has overlap of 66.6% with state 213 State |19(2)> has overlap of 76.8% with state 214 State |20(1);3(1)> has overlap of 75.2% with state 231 State |3(2)> has overlap of 72.6% with state 234 State |1(2)> has overlap of 56.7% with state 324 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |18(1)> has overlap of 43.2% with state 21 State |18(2)> has overlap of 50.0% with state 277 Highest overlap with available state (29.6% vs 45.7%). State |2(2)> has overlap of 29.6% with state 255 Highest overlap with available state (37.0% vs 42.4%). State |17(2)> has overlap of 37.0% with state 300 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 3063.282 3052.690 2(1) 3043.971 3039.020 5(1) 1156.324 1158.373 6(1) 1145.173 1143.124 7(1) 1063.717 1064.359 8(1) 985.605 984.964 17(1) 3049.824 3073.368 18(1) 3031.225 3040.018 1(2) 6080.089 6112.890 2(2) 6040.428 5974.395 3(2) 3127.671 3141.404 17(2) 6066.981 6055.266 18(2) 6029.221 6074.167 19(2) 3109.888 3111.698 19(1) 3(1) 3122.365 3129.502 19(1) 4(1) 2993.211 2971.794 20(1) 3(1) 2975.820 2957.763 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.12810 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -1.84462 ; Kcal/mol = -0.005 ; KJ/mol = -0.022 Anharmonic : cm-1 = 26.85342 ; Kcal/mol = 0.077 ; KJ/mol = 0.321 Total X0 : cm-1 = 24.88070 ; Kcal/mol = 0.071 ; KJ/mol = 0.298 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 16646.46489 ; Kcal/mol = 47.595 ; KJ/mol = 199.136 Anharmonic Pot.: cm-1 = -181.31443 ; Kcal/mol = -0.518 ; KJ/mol = -2.169 Watson+Coriolis: cm-1 = 0.72371 ; Kcal/mol = 0.002 ; KJ/mol = 0.009 Total Anharm : cm-1 = 16465.87417 ; Kcal/mol = 47.078 ; KJ/mol = 196.976 ================================================== 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(y) Ba(z) Ca(x) Equilibrium Geometry 0.209373 0.200584 0.102442 Ground State 16646.465 16465.874 0.207747 0.199284 0.101682 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(1) active 3192.821 3052.690 0.207619 0.199179 0.101629 2(1) active 3167.399 3039.020 0.207595 0.199246 0.101640 3(1) active 1608.547 1567.541 0.207439 0.199063 0.101507 4(1) active 1479.997 1446.761 0.207497 0.199313 0.101646 5(1) active 1177.147 1158.373 0.207720 0.199180 0.101715 6(1) active 1173.833 1143.124 0.207733 0.198927 0.101619 7(1) active 1088.764 1064.359 0.207403 0.199409 0.101916 8(1) active 1005.797 984.964 0.207428 0.199116 0.101402 9(1) active 683.138 674.990 0.207453 0.199379 0.101973 10(1) active 1015.300 1006.676 0.207338 0.198872 0.101679 11(1) active 942.349 924.568 0.207574 0.199011 0.101694 12(1) active 774.445 766.356 0.207805 0.199326 0.101705 13(1) active 376.785 369.876 0.207671 0.199135 0.101796 14(1) active 980.316 963.170 0.207475 0.198842 0.101683 15(1) active 759.835 747.955 0.207601 0.199162 0.101716 16(1) active 374.918 366.260 0.207523 0.199300 0.101797 H 17(1) active 3180.205 3073.368 0.207620 0.199195 0.101633 L 18(1) active 3163.068 3040.018 0.207609 0.199230 0.101638 19(1) active 1602.165 1557.898 0.207515 0.198937 0.101496 20(1) active 1445.160 1415.285 0.207853 0.199166 0.101517 21(1) active 1314.546 1285.877 0.207562 0.199453 0.101598 22(1) active 1086.209 1063.342 0.207971 0.199208 0.101426 23(1) active 1062.746 1045.181 0.207833 0.199419 0.101160 24(1) active 637.438 629.592 0.207843 0.199140 0.101276 Overtones --------- Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) H 1(2) 6385.642 6112.890 0.207492 0.199074 0.101575 L 2(2) 6334.797 5974.395 0.207443 0.199209 0.101597 H 3(2) 3217.093 3141.404 0.207130 0.198841 0.101332 4(2) 2959.993 2882.469 0.207247 0.199342 0.101609 5(2) 2354.294 2312.550 0.207693 0.199076 0.101748 6(2) 2347.665 2286.126 0.207720 0.198570 0.101555 7(2) 2177.529 2125.772 0.207059 0.199535 0.102150 8(2) 2011.593 1964.948 0.207108 0.198948 0.101122 9(2) 1366.276 1350.307 0.207158 0.199475 0.102263 10(2) 2030.601 2018.337 0.206928 0.198459 0.101676 11(2) 1884.699 1847.884 0.207401 0.198738 0.101705 12(2) 1548.891 1534.584 0.207862 0.199369 0.101727 13(2) 753.571 740.499 0.207594 0.198987 0.101909 14(2) 1960.632 1926.205 0.207202 0.198400 0.101683 15(2) 1519.670 1495.262 0.207454 0.199040 0.101750 16(2) 749.837 733.262 0.207298 0.199317 0.101912 L 17(2) 6360.410 6055.266 0.207494 0.199106 0.101583 L 18(2) 6326.137 6074.167 0.207471 0.199177 0.101594 H 19(2) 3204.331 3111.698 0.207282 0.198590 0.101309 20(2) 2890.320 2825.441 0.207960 0.199049 0.101352 21(2) 2629.092 2567.226 0.207377 0.199622 0.101513 22(2) 2172.417 2125.219 0.208195 0.199132 0.101170 23(2) 2125.492 2089.609 0.207919 0.199554 0.100637 24(2) 1274.877 1259.724 0.207939 0.198996 0.100869 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 2(1) 1(1) 6360.220 6089.582 0.207467 0.199142 0.101586 3(1) 1(1) 4801.368 4630.354 0.207311 0.198958 0.101453 3(1) 2(1) 4775.945 4608.928 0.207286 0.199025 0.101465 4(1) 1(1) 4672.818 4509.399 0.207369 0.199208 0.101592 4(1) 2(1) 4647.395 4496.901 0.207345 0.199275 0.101603 4(1) 3(1) 3088.543 3011.355 0.207189 0.199091 0.101471 5(1) 1(1) 4369.968 4215.206 0.207593 0.199075 0.101661 5(1) 2(1) 4344.545 4198.298 0.207568 0.199142 0.101673 5(1) 3(1) 2785.694 2718.785 0.207412 0.198959 0.101540 5(1) 4(1) 2657.144 2601.113 0.207470 0.199209 0.101679 6(1) 1(1) 4366.654 4206.920 0.207606 0.198822 0.101565 6(1) 2(1) 4341.231 4189.586 0.207581 0.198889 0.101576 6(1) 3(1) 2782.379 2703.987 0.207425 0.198706 0.101443 6(1) 4(1) 2653.829 2588.532 0.207483 0.198956 0.101582 6(1) 5(1) 2350.979 2300.791 0.207706 0.198823 0.101651 7(1) 1(1) 4281.585 4126.106 0.207276 0.199305 0.101862 7(1) 2(1) 4256.163 4104.947 0.207251 0.199372 0.101874 7(1) 3(1) 2697.311 2622.099 0.207095 0.199188 0.101741 7(1) 4(1) 2568.761 2505.983 0.207153 0.199438 0.101880 7(1) 5(1) 2265.911 2218.799 0.207376 0.199305 0.101949 7(1) 6(1) 2262.597 2207.443 0.207389 0.199052 0.101852 8(1) 1(1) 4198.618 4048.729 0.207300 0.199011 0.101348 8(1) 2(1) 4173.195 4028.427 0.207275 0.199079 0.101360 8(1) 3(1) 2614.343 2551.667 0.207119 0.198895 0.101227 8(1) 4(1) 2485.793 2426.335 0.207178 0.199145 0.101366 8(1) 5(1) 2182.943 2141.867 0.207401 0.199012 0.101435 8(1) 6(1) 2179.629 2128.317 0.207414 0.198759 0.101338 8(1) 7(1) 2094.561 2046.330 0.207084 0.199242 0.101636 9(1) 1(1) 3875.959 3737.905 0.207325 0.199275 0.101919 9(1) 2(1) 3850.537 3718.926 0.207300 0.199342 0.101930 9(1) 3(1) 2291.685 2240.278 0.207144 0.199158 0.101798 9(1) 4(1) 2163.135 2120.055 0.207203 0.199408 0.101936 9(1) 5(1) 1860.285 1830.639 0.207426 0.199275 0.102006 9(1) 6(1) 1856.971 1818.293 0.207439 0.199023 0.101909 9(1) 7(1) 1771.903 1738.368 0.207109 0.199505 0.102207 9(1) 8(1) 1688.935 1660.201 0.207133 0.199212 0.101693 10(1) 1(1) 4208.121 4063.165 0.207210 0.198767 0.101625 10(1) 2(1) 4182.699 4047.211 0.207186 0.198834 0.101637 10(1) 3(1) 2623.847 2572.027 0.207029 0.198650 0.101504 10(1) 4(1) 2495.297 2453.957 0.207088 0.198901 0.101643 10(1) 5(1) 2192.447 2161.557 0.207311 0.198768 0.101712 10(1) 6(1) 2189.133 2151.577 0.207324 0.198515 0.101615 10(1) 7(1) 2104.065 2069.169 0.206994 0.198997 0.101913 10(1) 8(1) 2021.097 1991.510 0.207018 0.198704 0.101399 10(1) 9(1) 1698.439 1681.310 0.207043 0.198967 0.101970 11(1) 1(1) 4135.170 3984.413 0.207446 0.198906 0.101640 11(1) 2(1) 4109.748 3963.780 0.207422 0.198973 0.101651 11(1) 3(1) 2550.896 2490.089 0.207265 0.198790 0.101519 11(1) 4(1) 2422.346 2372.634 0.207324 0.199040 0.101657 11(1) 5(1) 2119.496 2079.378 0.207547 0.198907 0.101727 11(1) 6(1) 2116.182 2065.959 0.207560 0.198654 0.101630 11(1) 7(1) 2031.114 1987.676 0.207230 0.199136 0.101928 11(1) 8(1) 1948.146 1910.304 0.207254 0.198843 0.101414 11(1) 9(1) 1625.487 1599.125 0.207279 0.199107 0.101984 11(1) 10(1) 1957.650 1930.644 0.207164 0.198599 0.101691 12(1) 1(1) 3967.266 3828.922 0.207677 0.199222 0.101651 12(1) 2(1) 3941.844 3809.199 0.207653 0.199289 0.101662 12(1) 3(1) 2382.992 2332.005 0.207496 0.199105 0.101529 12(1) 4(1) 2254.442 2211.442 0.207555 0.199355 0.101668 12(1) 5(1) 1951.592 1922.683 0.207778 0.199222 0.101737 12(1) 6(1) 1948.278 1909.758 0.207791 0.198970 0.101641 12(1) 7(1) 1863.210 1826.152 0.207461 0.199452 0.101938 12(1) 8(1) 1780.242 1749.643 0.207485 0.199159 0.101424 12(1) 9(1) 1457.584 1440.910 0.207510 0.199422 0.101995 12(1) 10(1) 1789.746 1775.593 0.207395 0.198914 0.101701 12(1) 11(1) 1716.795 1691.113 0.207631 0.199053 0.101716 13(1) 1(1) 3569.606 3433.168 0.207543 0.199031 0.101742 13(1) 2(1) 3544.184 3413.856 0.207519 0.199098 0.101753 13(1) 3(1) 1985.332 1935.684 0.207362 0.198914 0.101621 13(1) 4(1) 1856.782 1816.201 0.207421 0.199164 0.101759 13(1) 5(1) 1553.932 1526.298 0.207644 0.199031 0.101829 13(1) 6(1) 1550.618 1514.459 0.207657 0.198778 0.101732 13(1) 7(1) 1465.550 1430.310 0.207327 0.199261 0.102030 13(1) 8(1) 1382.582 1355.363 0.207351 0.198968 0.101516 13(1) 9(1) 1059.924 1043.889 0.207376 0.199231 0.102086 13(1) 10(1) 1392.086 1374.966 0.207261 0.198723 0.101793 13(1) 11(1) 1319.135 1293.354 0.207497 0.198862 0.101807 13(1) 12(1) 1151.231 1135.770 0.207728 0.199178 0.101818 14(1) 1(1) 4173.137 4023.138 0.207347 0.198737 0.101629 14(1) 2(1) 4147.715 4001.364 0.207323 0.198805 0.101640 14(1) 3(1) 2588.863 2529.902 0.207166 0.198621 0.101508 14(1) 4(1) 2460.313 2409.728 0.207225 0.198871 0.101646 14(1) 5(1) 2157.463 2118.409 0.207448 0.198738 0.101716 14(1) 6(1) 2154.149 2107.799 0.207461 0.198485 0.101619 14(1) 7(1) 2069.081 2026.769 0.207131 0.198968 0.101917 14(1) 8(1) 1986.113 1947.561 0.207155 0.198674 0.101403 14(1) 9(1) 1663.454 1637.844 0.207180 0.198938 0.101973 14(1) 10(1) 1995.617 1970.788 0.207065 0.198430 0.101679 14(1) 11(1) 1922.665 1884.256 0.207301 0.198569 0.101694 14(1) 12(1) 1754.762 1729.660 0.207532 0.198885 0.101705 14(1) 13(1) 1357.101 1330.853 0.207398 0.198694 0.101796 15(1) 1(1) 3952.656 3805.822 0.207473 0.199057 0.101662 15(1) 2(1) 3927.234 3789.352 0.207449 0.199125 0.101673 15(1) 3(1) 2368.382 2314.851 0.207292 0.198941 0.101541 15(1) 4(1) 2239.832 2194.569 0.207351 0.199191 0.101679 15(1) 5(1) 1936.982 1905.140 0.207574 0.199058 0.101749 15(1) 6(1) 1933.668 1897.075 0.207587 0.198805 0.101652 15(1) 7(1) 1848.599 1811.513 0.207257 0.199288 0.101950 15(1) 8(1) 1765.632 1733.220 0.207281 0.198994 0.101436 15(1) 9(1) 1442.973 1422.939 0.207306 0.199258 0.102006 15(1) 10(1) 1775.135 1752.813 0.207191 0.198750 0.101713 15(1) 11(1) 1702.184 1671.030 0.207427 0.198889 0.101728 15(1) 12(1) 1534.280 1513.880 0.207658 0.199205 0.101738 15(1) 13(1) 1136.620 1119.569 0.207524 0.199014 0.101829 15(1) 14(1) 1740.151 1709.799 0.207328 0.198720 0.101716 16(1) 1(1) 3567.739 3429.605 0.207395 0.199196 0.101743 16(1) 2(1) 3542.317 3410.384 0.207371 0.199263 0.101754 16(1) 3(1) 1983.465 1932.386 0.207214 0.199079 0.101622 16(1) 4(1) 1854.915 1812.351 0.207273 0.199329 0.101760 16(1) 5(1) 1552.065 1521.229 0.207496 0.199196 0.101830 16(1) 6(1) 1548.751 1512.596 0.207509 0.198944 0.101733 16(1) 7(1) 1463.683 1428.717 0.207179 0.199426 0.102031 16(1) 8(1) 1380.715 1352.913 0.207203 0.199133 0.101517 16(1) 9(1) 1058.057 1041.038 0.207228 0.199396 0.102087 16(1) 10(1) 1390.219 1371.747 0.207113 0.198888 0.101794 16(1) 11(1) 1317.268 1289.466 0.207350 0.199027 0.101809 16(1) 12(1) 1149.364 1134.445 0.207580 0.199343 0.101819 16(1) 13(1) 751.704 736.162 0.207446 0.199152 0.101910 16(1) 14(1) 1355.235 1328.184 0.207250 0.198859 0.101797 16(1) 15(1) 1134.753 1110.080 0.207376 0.199179 0.101831 17(1) 1(1) 6373.026 6037.477 0.207493 0.199090 0.101579 17(1) 2(1) 6347.604 6057.105 0.207468 0.199157 0.101590 17(1) 3(1) 4788.752 4613.839 0.207312 0.198973 0.101458 17(1) 4(1) 4660.202 4499.774 0.207370 0.199224 0.101596 17(1) 5(1) 4357.352 4202.339 0.207594 0.199091 0.101666 17(1) 6(1) 4354.038 4193.704 0.207607 0.198838 0.101569 17(1) 7(1) 4268.970 4112.211 0.207276 0.199320 0.101867 17(1) 8(1) 4186.002 4034.957 0.207301 0.199027 0.101353 17(1) 9(1) 3863.343 3724.389 0.207326 0.199290 0.101923 17(1) 10(1) 4195.506 4050.635 0.207211 0.198783 0.101630 17(1) 11(1) 4122.555 3970.604 0.207447 0.198922 0.101644 17(1) 12(1) 3954.651 3815.307 0.207678 0.199237 0.101655 17(1) 13(1) 3556.991 3419.692 0.207544 0.199046 0.101746 17(1) 14(1) 4160.521 4009.111 0.207348 0.198753 0.101633 17(1) 15(1) 3940.040 3793.192 0.207474 0.199073 0.101666 17(1) 16(1) 3555.124 3416.178 0.207396 0.199211 0.101747 18(1) 1(1) 6355.889 6057.776 0.207482 0.199126 0.101584 18(1) 2(1) 6330.467 5998.848 0.207457 0.199193 0.101596 18(1) 3(1) 4771.615 4599.766 0.207301 0.199009 0.101463 18(1) 4(1) 4643.065 4473.708 0.207359 0.199259 0.101602 18(1) 5(1) 4340.215 4184.795 0.207582 0.199126 0.101671 18(1) 6(1) 4336.901 4176.075 0.207595 0.198873 0.101574 18(1) 7(1) 4251.833 4092.743 0.207265 0.199356 0.101872 18(1) 8(1) 4168.865 4015.943 0.207290 0.199063 0.101358 18(1) 9(1) 3846.207 3706.023 0.207315 0.199326 0.101929 18(1) 10(1) 4178.369 4033.600 0.207200 0.198818 0.101635 18(1) 11(1) 4105.418 3951.452 0.207436 0.198957 0.101650 18(1) 12(1) 3937.514 3796.507 0.207667 0.199273 0.101660 18(1) 13(1) 3539.854 3401.129 0.207533 0.199082 0.101752 18(1) 14(1) 4143.385 3989.437 0.207337 0.198789 0.101639 18(1) 15(1) 3922.903 3776.002 0.207463 0.199109 0.101672 18(1) 16(1) 3537.987 3397.651 0.207385 0.199247 0.101753 18(1) 17(1) 6343.274 6034.849 0.207482 0.199141 0.101589 19(1) 1(1) 4794.986 4620.721 0.207387 0.198832 0.101442 19(1) 2(1) 4769.564 4606.551 0.207362 0.198899 0.101453 19(1) 3(1) 3210.712 3129.502 0.207206 0.198716 0.101320 H 19(1) 4(1) 3082.162 2971.794 0.207265 0.198966 0.101459 19(1) 5(1) 2779.312 2709.485 0.207488 0.198833 0.101528 19(1) 6(1) 2775.998 2695.984 0.207501 0.198580 0.101432 19(1) 7(1) 2690.930 2619.045 0.207171 0.199062 0.101729 19(1) 8(1) 2607.962 2538.332 0.207195 0.198769 0.101215 19(1) 9(1) 2285.304 2229.878 0.207220 0.199032 0.101786 19(1) 10(1) 2617.466 2563.218 0.207105 0.198525 0.101492 19(1) 11(1) 2544.515 2481.197 0.207341 0.198664 0.101507 19(1) 12(1) 2376.611 2322.054 0.207572 0.198979 0.101518 19(1) 13(1) 1978.951 1926.498 0.207438 0.198788 0.101609 19(1) 14(1) 2582.482 2519.015 0.207242 0.198495 0.101496 19(1) 15(1) 2362.000 2305.147 0.207368 0.198815 0.101529 19(1) 16(1) 1977.084 1922.444 0.207290 0.198953 0.101610 19(1) 17(1) 4782.371 4611.884 0.207388 0.198848 0.101446 19(1) 18(1) 4765.234 4585.274 0.207377 0.198883 0.101451 20(1) 1(1) 4637.981 4477.863 0.207726 0.199062 0.101463 20(1) 2(1) 4612.559 4461.608 0.207701 0.199129 0.101474 H 20(1) 3(1) 3053.707 2957.763 0.207545 0.198945 0.101342 20(1) 4(1) 2925.157 2858.098 0.207603 0.199195 0.101480 20(1) 5(1) 2622.307 2566.818 0.207826 0.199062 0.101550 20(1) 6(1) 2618.992 2553.923 0.207840 0.198810 0.101453 20(1) 7(1) 2533.924 2477.139 0.207509 0.199292 0.101751 20(1) 8(1) 2450.957 2400.640 0.207534 0.198999 0.101237 20(1) 9(1) 2128.298 2089.188 0.207559 0.199262 0.101807 20(1) 10(1) 2460.460 2422.950 0.207444 0.198754 0.101514 20(1) 11(1) 2387.509 2339.705 0.207680 0.198893 0.101529 20(1) 12(1) 2219.605 2181.121 0.207911 0.199209 0.101539 20(1) 13(1) 1821.945 1784.951 0.207777 0.199018 0.101630 20(1) 14(1) 2425.476 2378.862 0.207581 0.198725 0.101517 20(1) 15(1) 2204.995 2163.629 0.207707 0.199045 0.101551 20(1) 16(1) 1820.078 1781.507 0.207629 0.199183 0.101632 20(1) 17(1) 4625.365 4457.772 0.207727 0.199077 0.101467 20(1) 18(1) 4608.228 4448.231 0.207715 0.199113 0.101473 20(1) 19(1) 3047.325 2960.922 0.207621 0.198819 0.101330 21(1) 1(1) 4507.367 4348.149 0.207434 0.199348 0.101544 21(1) 2(1) 4481.945 4324.639 0.207410 0.199415 0.101555 21(1) 3(1) 2923.093 2851.054 0.207254 0.199232 0.101423 21(1) 4(1) 2794.543 2727.444 0.207312 0.199482 0.101561 21(1) 5(1) 2491.693 2439.563 0.207535 0.199349 0.101631 21(1) 6(1) 2488.379 2423.883 0.207548 0.199096 0.101534 21(1) 7(1) 2403.311 2347.964 0.207218 0.199578 0.101832 21(1) 8(1) 2320.343 2272.013 0.207243 0.199285 0.101318 21(1) 9(1) 1997.684 1958.402 0.207268 0.199549 0.101888 21(1) 10(1) 2329.846 2292.891 0.207153 0.199041 0.101595 21(1) 11(1) 2256.895 2210.595 0.207389 0.199180 0.101609 21(1) 12(1) 2088.992 2051.716 0.207620 0.199496 0.101620 21(1) 13(1) 1691.331 1655.364 0.207486 0.199304 0.101711 21(1) 14(1) 2294.862 2249.001 0.207290 0.199011 0.101598 21(1) 15(1) 2074.381 2034.301 0.207416 0.199331 0.101632 21(1) 16(1) 1689.465 1650.447 0.207338 0.199469 0.101713 21(1) 17(1) 4494.751 4333.522 0.207435 0.199364 0.101548 21(1) 18(1) 4477.614 4312.570 0.207424 0.199399 0.101554 21(1) 19(1) 2916.712 2837.681 0.207330 0.199106 0.101411 21(1) 20(1) 2759.706 2697.408 0.207668 0.199336 0.101433 22(1) 1(1) 4279.030 4123.047 0.207844 0.199103 0.101372 22(1) 2(1) 4253.607 4105.291 0.207819 0.199171 0.101384 22(1) 3(1) 2694.755 2627.065 0.207663 0.198987 0.101251 22(1) 4(1) 2566.205 2508.324 0.207721 0.199237 0.101390 22(1) 5(1) 2263.355 2219.390 0.207944 0.199104 0.101459 22(1) 6(1) 2260.041 2207.737 0.207957 0.198851 0.101362 22(1) 7(1) 2174.973 2126.199 0.207627 0.199333 0.101660 22(1) 8(1) 2092.005 2047.013 0.207652 0.199040 0.101146 22(1) 9(1) 1769.347 1738.209 0.207677 0.199304 0.101717 22(1) 10(1) 2101.509 2069.551 0.207562 0.198796 0.101423 22(1) 11(1) 2028.558 1988.094 0.207798 0.198935 0.101438 22(1) 12(1) 1860.654 1826.598 0.208029 0.199251 0.101448 22(1) 13(1) 1462.994 1429.916 0.207895 0.199060 0.101540 22(1) 14(1) 2066.525 2025.345 0.207699 0.198766 0.101427 22(1) 15(1) 1846.044 1809.633 0.207825 0.199086 0.101460 22(1) 16(1) 1461.127 1427.106 0.207747 0.199225 0.101541 22(1) 17(1) 4266.414 4110.255 0.207845 0.199119 0.101377 22(1) 18(1) 4249.277 4092.273 0.207833 0.199154 0.101382 22(1) 19(1) 2688.374 2614.333 0.207739 0.198861 0.101239 22(1) 20(1) 2531.369 2475.924 0.208077 0.199091 0.101261 22(1) 21(1) 2400.755 2348.947 0.207786 0.199377 0.101342 23(1) 1(1) 4255.567 4106.581 0.207705 0.199314 0.101106 23(1) 2(1) 4230.144 4088.134 0.207681 0.199382 0.101117 23(1) 3(1) 2671.293 2610.161 0.207524 0.199198 0.100984 23(1) 4(1) 2542.743 2489.214 0.207583 0.199448 0.101123 23(1) 5(1) 2239.893 2200.192 0.207806 0.199315 0.101192 23(1) 6(1) 2236.578 2187.486 0.207819 0.199062 0.101096 23(1) 7(1) 2151.510 2107.552 0.207489 0.199544 0.101393 23(1) 8(1) 2068.542 2029.337 0.207513 0.199251 0.100879 23(1) 9(1) 1745.884 1719.357 0.207538 0.199515 0.101450 23(1) 10(1) 2078.046 2051.642 0.207423 0.199007 0.101156 23(1) 11(1) 2005.095 1968.941 0.207660 0.199146 0.101171 23(1) 12(1) 1837.191 1810.424 0.207890 0.199462 0.101182 23(1) 13(1) 1439.531 1414.563 0.207757 0.199271 0.101273 23(1) 14(1) 2043.062 2007.419 0.207560 0.198977 0.101160 23(1) 15(1) 1822.581 1792.016 0.207686 0.199297 0.101193 23(1) 16(1) 1437.664 1409.609 0.207609 0.199436 0.101274 23(1) 17(1) 4242.951 4093.280 0.207706 0.199330 0.101110 23(1) 18(1) 4225.814 4075.186 0.207695 0.199365 0.101115 23(1) 19(1) 2664.911 2598.123 0.207600 0.199072 0.100973 23(1) 20(1) 2507.906 2459.366 0.207939 0.199302 0.100994 23(1) 21(1) 2377.292 2330.041 0.207648 0.199588 0.101075 23(1) 22(1) 2148.954 2108.331 0.208057 0.199343 0.100903 24(1) 1(1) 3830.259 3692.480 0.207715 0.199035 0.101222 24(1) 2(1) 3804.837 3673.057 0.207691 0.199103 0.101233 24(1) 3(1) 2245.985 2194.680 0.207534 0.198919 0.101101 24(1) 4(1) 2117.435 2074.487 0.207593 0.199169 0.101239 24(1) 5(1) 1814.585 1785.341 0.207816 0.199036 0.101309 24(1) 6(1) 1811.271 1773.492 0.207829 0.198783 0.101212 24(1) 7(1) 1726.203 1692.223 0.207499 0.199266 0.101510 24(1) 8(1) 1643.235 1615.283 0.207523 0.198972 0.100996 24(1) 9(1) 1320.577 1306.111 0.207548 0.199236 0.101566 24(1) 10(1) 1652.739 1637.590 0.207433 0.198728 0.101272 24(1) 11(1) 1579.788 1554.066 0.207670 0.198867 0.101287 24(1) 12(1) 1411.884 1395.442 0.207900 0.199183 0.101298 24(1) 13(1) 1014.224 1000.390 0.207767 0.198992 0.101389 24(1) 14(1) 1617.755 1591.916 0.207570 0.198698 0.101276 24(1) 15(1) 1397.273 1377.415 0.207697 0.199018 0.101309 24(1) 16(1) 1012.357 993.124 0.207619 0.199157 0.101390 24(1) 17(1) 3817.644 3679.069 0.207716 0.199051 0.101226 24(1) 18(1) 3800.507 3660.328 0.207705 0.199087 0.101232 24(1) 19(1) 2239.604 2184.113 0.207610 0.198793 0.101089 24(1) 20(1) 2082.598 2043.773 0.207949 0.199023 0.101110 24(1) 21(1) 1951.985 1913.867 0.207658 0.199309 0.101191 24(1) 22(1) 1723.647 1692.586 0.208067 0.199064 0.101020 24(1) 23(1) 1700.184 1673.857 0.207929 0.199275 0.100753 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.19914D+03 kJ/mol ZPE(anh)= 0.19698D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.22556D-34 0.55406D-34 QZvib 0.17393D+01 0.17873D+01 Energy 0.21027D+03 0.20825D+03 kJ/mol Enthalpy 0.21275D+03 0.21073D+03 kJ/mol Entropy 0.28104D+03 0.28175D+03 J/(mol K) Sp.Heat(V) 0.65113D+02 0.66459D+02 J/(mol K) Sp.Heat(P) 0.73427D+02 0.74773D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.22556D-34 0.55406D-34 QZvib 0.17393D+01 0.17873D+01 Energy 0.21027D+03 0.20825D+03 kJ/mol Enthalpy 0.21275D+03 0.21073D+03 kJ/mol Entropy 0.28104D+03 0.28175D+03 J/(mol K) Sp.Heat(V) 0.65113D+02 0.66459D+02 J/(mol K) Sp.Heat(P) 0.73427D+02 0.74773D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10610D-19 0.19186D-19 QZvib 0.67436D+01 0.72526D+01 Energy 0.22831D+03 0.22664D+03 kJ/mol Enthalpy 0.23247D+03 0.23080D+03 kJ/mol Entropy 0.33051D+03 0.33210D+03 J/(mol K) Sp.Heat(V) 0.11136D+03 0.11324D+03 J/(mol K) Sp.Heat(P) 0.11967D+03 0.12156D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.24759D-07 0.38275D-07 QZvib 0.62421D+03 0.74415D+03 Energy 0.30099D+03 0.30026D+03 kJ/mol Enthalpy 0.30930D+03 0.30857D+03 kJ/mol Entropy 0.43472D+03 0.43761D+03 J/(mol K) Sp.Heat(V) 0.16957D+03 0.17137D+03 J/(mol K) Sp.Heat(P) 0.17789D+03 0.17968D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.60058D-02 0.91490D-02 QZvib 0.51637D+05 0.66151D+05 Energy 0.39249D+03 0.39256D+03 kJ/mol Enthalpy 0.40496D+03 0.40503D+03 kJ/mol Entropy 0.51196D+03 0.51551D+03 J/(mol K) Sp.Heat(V) 0.19338D+03 0.19478D+03 J/(mol K) Sp.Heat(P) 0.20169D+03 0.20309D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.16208D+02 0.24870D+02 QZvib 0.25735D+07 0.34677D+07 Energy 0.49240D+03 0.49307D+03 kJ/mol Enthalpy 0.50903D+03 0.50970D+03 kJ/mol Entropy 0.57176D+03 0.57565D+03 J/(mol K) Sp.Heat(V) 0.20500D+03 0.20601D+03 J/(mol K) Sp.Heat(P) 0.21332D+03 0.21432D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.736677D-13 0.147349D-01 0.345576D-11 2(1) 0.285134D-12 -0.297754D-02 -0.233860D-09 3(1) -0.764870D-12 -0.138733D-01 -0.715979D-09 4(1) -0.330684D-13 -0.562928D-02 0.274136D-09 5(1) 0.674735D-14 0.775007D-03 0.327753D-10 6(1) -0.743030D-12 -0.250896D-02 -0.196716D-09 7(1) 0.440960D-12 -0.262674D-01 -0.314618D-09 8(1) -0.327741D-12 -0.218324D-01 0.120143D-09 9(1) -0.107708D-12 -0.174683D-01 0.606455D-10 10(1) -0.140402D-09 -0.109809D-10 -0.140184D-11 11(1) -0.166002D-09 0.140687D-11 -0.267236D-12 12(1) 0.139368D-09 0.292440D-11 0.773901D-12 13(1) 0.309958D-09 0.319413D-11 0.810709D-12 14(1) -0.121089D-02 -0.253136D-11 -0.121636D-12 15(1) -0.594918D-01 0.760962D-12 -0.540102D-12 16(1) -0.380586D-01 0.229140D-11 -0.996637D-13 17(1) 0.210057D-12 0.422029D-09 -0.213697D-01 18(1) 0.137271D-12 -0.495011D-09 0.135497D-01 19(1) -0.172727D-12 -0.596104D-09 -0.123501D-01 20(1) 0.145069D-11 -0.685364D-09 -0.263068D-01 21(1) 0.248521D-12 -0.446929D-09 -0.967125D-02 22(1) 0.514686D-12 -0.635577D-09 0.938856D-02 23(1) 0.635786D-12 0.754320D-09 -0.527741D-02 24(1) 0.797715D-13 -0.791681D-09 0.259477D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.284212D-13 -0.169206D-02 -0.162817D-10 2(2) -0.323329D-13 -0.139404D-03 -0.419555D-10 3(2) 0.121126D-12 -0.987752D-03 0.390352D-10 4(2) -0.134975D-13 -0.148290D-02 0.793896D-09 5(2) -0.589148D-13 -0.312529D-02 -0.450953D-10 6(2) 0.842078D-13 -0.509801D-02 -0.898319D-10 7(2) -0.187404D-13 -0.152104D-02 -0.101244D-12 8(2) 0.603230D-12 -0.188057D-02 -0.174782D-10 9(2) 0.738747D-13 -0.872471D-03 -0.684518D-10 10(2) -0.328925D-11 -0.626069D-02 -0.116351D-10 11(2) -0.107046D-11 -0.337373D-02 -0.513778D-10 12(2) -0.333934D-11 -0.145005D-02 -0.201890D-09 13(2) 0.347602D-11 -0.119934D-02 -0.120545D-09 14(2) -0.115345D-11 -0.298767D-02 -0.193971D-09 15(2) 0.369934D-11 -0.513426D-02 0.256801D-10 16(2) -0.630831D-11 -0.392620D-02 0.199800D-09 17(2) -0.593162D-13 -0.213220D-02 0.758136D-10 18(2) 0.109363D-13 -0.104876D-02 -0.759500D-10 19(2) 0.702841D-12 -0.144076D-02 -0.850554D-10 20(2) -0.523011D-13 -0.238148D-03 -0.501053D-11 21(2) 0.266876D-13 -0.582985D-05 -0.256736D-10 22(2) -0.835395D-13 -0.150674D-02 -0.129500D-09 23(2) 0.243451D-13 -0.185108D-02 -0.144739D-10 24(2) 0.658827D-13 -0.500162D-03 0.115919D-09 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.122682D-13 0.121762D-02 0.197921D-10 3(1) 1(1) -0.733040D-13 0.130316D-02 0.481841D-10 3(1) 2(1) -0.761289D-13 -0.685672D-04 -0.159800D-10 4(1) 1(1) 0.483776D-14 -0.211603D-03 0.352113D-09 4(1) 2(1) 0.180670D-13 0.110360D-02 -0.166445D-09 4(1) 3(1) -0.263584D-13 0.405038D-03 -0.332182D-09 5(1) 1(1) 0.355598D-13 -0.154387D-03 0.334456D-10 5(1) 2(1) 0.602039D-14 -0.266696D-03 -0.446549D-10 5(1) 3(1) 0.164708D-12 -0.500400D-03 0.107200D-09 5(1) 4(1) -0.109186D-12 -0.201088D-02 -0.517749D-09 6(1) 1(1) -0.139003D-12 -0.111118D-03 -0.424292D-10 6(1) 2(1) 0.346371D-13 0.373658D-03 0.974483D-10 6(1) 3(1) 0.733106D-13 0.474349D-03 0.102595D-09 6(1) 4(1) 0.597842D-13 0.115420D-02 0.115475D-08 6(1) 5(1) -0.100135D-12 0.139307D-02 0.136454D-10 7(1) 1(1) 0.235697D-13 -0.806847D-03 0.884267D-11 7(1) 2(1) -0.303362D-14 0.681667D-03 0.316897D-10 7(1) 3(1) -0.127874D-13 -0.550213D-03 0.523137D-10 7(1) 4(1) -0.384345D-13 0.527276D-03 -0.213178D-09 7(1) 5(1) -0.395366D-13 -0.154838D-02 0.804200D-11 7(1) 6(1) 0.406970D-14 0.149874D-02 0.274859D-10 8(1) 1(1) -0.151933D-12 0.687010D-03 -0.311400D-10 8(1) 2(1) -0.700112D-12 0.231200D-03 0.434167D-10 8(1) 3(1) 0.550493D-12 -0.854211D-03 -0.187031D-10 8(1) 4(1) -0.166302D-14 0.449532D-03 -0.456404D-09 8(1) 5(1) -0.218961D-12 -0.154291D-02 -0.371756D-10 8(1) 6(1) 0.248460D-12 0.190148D-02 -0.376276D-10 8(1) 7(1) -0.764357D-12 -0.181926D-02 0.817041D-11 9(1) 1(1) -0.499232D-13 0.158390D-02 0.359874D-10 9(1) 2(1) 0.127306D-13 -0.147194D-03 -0.763172D-10 9(1) 3(1) 0.126387D-12 0.612268D-04 -0.643944D-10 9(1) 4(1) 0.326596D-13 0.224818D-03 -0.140411D-09 9(1) 5(1) 0.276296D-13 0.155437D-02 -0.475955D-10 9(1) 6(1) 0.695837D-14 -0.532402D-03 -0.440789D-10 9(1) 7(1) -0.316917D-13 -0.201770D-03 -0.842124D-11 9(1) 8(1) -0.593928D-12 0.880365D-03 0.485792D-10 10(1) 1(1) 0.426113D-10 -0.218642D-12 -0.158110D-12 10(1) 2(1) 0.279537D-10 0.183831D-11 -0.197849D-11 10(1) 3(1) -0.431883D-10 0.191578D-11 -0.357431D-12 10(1) 4(1) 0.127206D-10 0.989968D-12 -0.108195D-11 10(1) 5(1) 0.116644D-09 0.844901D-11 0.205181D-12 10(1) 6(1) 0.199480D-10 -0.113097D-10 0.327488D-12 10(1) 7(1) 0.122635D-09 -0.369687D-11 -0.393010D-12 10(1) 8(1) 0.203120D-09 0.137134D-10 0.455669D-12 10(1) 9(1) 0.432595D-10 0.428694D-11 0.428685D-12 11(1) 1(1) -0.174802D-10 -0.110940D-11 -0.439077D-12 11(1) 2(1) -0.460848D-11 -0.118117D-11 0.804449D-12 11(1) 3(1) 0.249243D-10 -0.496899D-12 0.108065D-11 11(1) 4(1) -0.336320D-11 0.174872D-12 0.382549D-12 11(1) 5(1) -0.457444D-10 -0.907715D-11 -0.130606D-11 11(1) 6(1) -0.168975D-10 0.107990D-10 0.181408D-11 11(1) 7(1) -0.537984D-10 0.421652D-11 0.899060D-12 11(1) 8(1) -0.678746D-10 -0.743890D-11 0.910262D-12 11(1) 9(1) -0.212116D-10 -0.152550D-11 -0.272309D-11 11(1) 10(1) 0.212595D-11 0.523662D-02 -0.264128D-09 12(1) 1(1) -0.163885D-10 0.126691D-11 0.114501D-11 12(1) 2(1) -0.411269D-10 0.675733D-12 0.622302D-12 12(1) 3(1) 0.190476D-10 -0.506143D-12 -0.626444D-12 12(1) 4(1) -0.453572D-10 0.349492D-12 -0.375663D-12 12(1) 5(1) -0.947728D-10 0.505196D-11 0.737831D-12 12(1) 6(1) -0.352685D-10 -0.486490D-11 -0.302026D-11 12(1) 7(1) -0.772743D-10 -0.473050D-11 0.176732D-12 12(1) 8(1) -0.151664D-09 -0.936899D-11 -0.207628D-11 12(1) 9(1) -0.345676D-10 -0.615487D-12 0.282840D-11 12(1) 10(1) 0.520748D-11 0.288457D-02 0.157951D-10 12(1) 11(1) -0.226474D-11 -0.621505D-03 0.746657D-10 13(1) 1(1) -0.137525D-10 0.156952D-11 0.488421D-12 13(1) 2(1) -0.135914D-10 0.179827D-11 -0.300379D-12 13(1) 3(1) -0.555971D-11 -0.105156D-11 0.279217D-12 13(1) 4(1) 0.189982D-10 0.272801D-11 -0.819946D-12 13(1) 5(1) -0.335916D-10 0.803579D-11 -0.138312D-11 13(1) 6(1) 0.303473D-10 -0.692954D-11 -0.125424D-11 13(1) 7(1) -0.118536D-09 -0.828071D-11 -0.393982D-12 13(1) 8(1) -0.102713D-09 -0.104478D-10 -0.225584D-11 13(1) 9(1) -0.108247D-10 0.350946D-12 0.127524D-11 13(1) 10(1) -0.156494D-11 0.290136D-02 0.206770D-09 13(1) 11(1) -0.721844D-12 0.254012D-03 -0.201570D-09 13(1) 12(1) -0.131757D-12 -0.161958D-02 0.156660D-10 14(1) 1(1) -0.939628D-04 -0.881556D-12 0.151963D-12 14(1) 2(1) 0.367642D-03 0.764982D-12 -0.152579D-11 14(1) 3(1) -0.108211D-02 0.931404D-12 0.548828D-12 14(1) 4(1) -0.197326D-03 0.244295D-11 -0.140019D-11 14(1) 5(1) -0.111069D-02 0.420857D-11 0.691610D-13 14(1) 6(1) 0.151289D-02 -0.686820D-11 0.121301D-11 14(1) 7(1) -0.440664D-03 -0.281676D-11 0.189615D-12 14(1) 8(1) 0.941131D-04 0.100248D-10 -0.544889D-12 14(1) 9(1) -0.278655D-03 0.235033D-11 -0.112206D-11 14(1) 10(1) 0.509375D-12 -0.196561D-11 -0.875843D-02 14(1) 11(1) 0.213733D-11 -0.223133D-09 -0.607600D-02 14(1) 12(1) -0.283397D-11 -0.119396D-09 0.206347D-02 14(1) 13(1) -0.267759D-11 -0.221396D-10 -0.349700D-02 15(1) 1(1) -0.692045D-04 -0.950621D-12 -0.689187D-12 15(1) 2(1) -0.792708D-05 -0.140103D-11 0.218432D-11 15(1) 3(1) -0.575432D-04 -0.467254D-12 0.108967D-11 15(1) 4(1) -0.140779D-03 -0.143540D-11 0.117981D-11 15(1) 5(1) -0.303093D-03 -0.140254D-10 -0.905095D-12 15(1) 6(1) 0.799864D-03 0.132311D-10 0.130847D-11 15(1) 7(1) -0.126570D-02 0.872378D-11 0.694289D-12 15(1) 8(1) 0.113716D-02 -0.444628D-11 0.887947D-12 15(1) 9(1) 0.180284D-03 -0.189154D-11 -0.215623D-11 15(1) 10(1) -0.294157D-11 0.136711D-09 0.172953D-02 15(1) 11(1) -0.131457D-11 -0.668225D-10 -0.640257D-02 15(1) 12(1) 0.269802D-11 -0.143326D-10 -0.117266D-02 15(1) 13(1) 0.170470D-11 -0.166004D-09 0.425769D-02 15(1) 14(1) -0.232726D-11 0.485236D-02 0.265759D-10 16(1) 1(1) -0.285441D-04 0.507384D-12 0.658856D-12 16(1) 2(1) -0.930446D-03 0.139478D-11 0.958571D-12 16(1) 3(1) -0.182758D-02 0.165617D-12 -0.151183D-11 16(1) 4(1) 0.643980D-03 -0.166245D-11 0.777870D-12 16(1) 5(1) -0.818234D-03 0.109130D-10 0.148321D-11 16(1) 6(1) 0.546038D-03 -0.880763D-11 -0.635570D-11 16(1) 7(1) -0.654244D-03 -0.411905D-11 -0.579596D-12 16(1) 8(1) -0.756595D-04 -0.664790D-11 0.742006D-12 16(1) 9(1) -0.260319D-02 -0.595554D-12 0.589258D-11 16(1) 10(1) 0.570008D-11 -0.181905D-09 0.541779D-02 16(1) 11(1) -0.382712D-11 -0.340602D-09 -0.504153D-03 16(1) 12(1) -0.571182D-11 -0.180723D-09 0.323164D-02 16(1) 13(1) 0.193664D-11 0.264933D-09 0.118652D-02 16(1) 14(1) 0.474552D-11 -0.212437D-02 -0.341997D-10 16(1) 15(1) -0.232835D-11 0.143763D-02 -0.108065D-10 17(1) 1(1) -0.728887D-13 0.117987D-10 0.205928D-02 17(1) 2(1) -0.110961D-13 0.526783D-11 0.129207D-02 17(1) 3(1) -0.491573D-13 0.135444D-10 0.810926D-03 17(1) 4(1) 0.104711D-12 -0.196477D-10 0.728716D-03 17(1) 5(1) 0.202813D-13 0.477943D-10 0.352854D-03 17(1) 6(1) 0.203019D-13 -0.530158D-10 -0.649355D-03 17(1) 7(1) 0.216685D-13 0.188767D-10 0.137534D-02 17(1) 8(1) -0.228732D-12 -0.370779D-11 -0.116922D-02 17(1) 9(1) 0.347118D-13 -0.181415D-11 0.516671D-03 17(1) 10(1) 0.192368D-03 -0.611921D-11 0.824421D-12 17(1) 11(1) -0.200157D-03 0.448449D-11 -0.240831D-12 17(1) 12(1) 0.501855D-04 0.690749D-12 0.546682D-13 17(1) 13(1) -0.497460D-03 -0.232383D-11 -0.765142D-12 17(1) 14(1) -0.159257D-10 -0.322194D-11 0.618889D-12 17(1) 15(1) -0.441177D-12 0.610681D-11 -0.570222D-12 17(1) 16(1) -0.306620D-10 -0.339847D-12 -0.480918D-12 18(1) 1(1) -0.242460D-13 0.314013D-10 0.507554D-03 18(1) 2(1) 0.156892D-14 -0.350868D-10 -0.464915D-02 18(1) 3(1) 0.151870D-13 -0.138265D-10 -0.321101D-02 18(1) 4(1) -0.832153D-13 0.879613D-12 0.251201D-03 18(1) 5(1) 0.507872D-14 0.154575D-10 -0.453755D-03 18(1) 6(1) 0.807103D-14 0.324489D-10 0.199784D-02 18(1) 7(1) -0.380516D-13 0.104366D-12 -0.994981D-03 18(1) 8(1) -0.590194D-13 0.445918D-10 0.651108D-03 18(1) 9(1) -0.124058D-13 0.444937D-10 -0.183815D-02 18(1) 10(1) 0.167528D-03 -0.332178D-11 0.674787D-12 18(1) 11(1) 0.127882D-03 0.249222D-11 0.199327D-12 18(1) 12(1) -0.948444D-04 -0.188670D-11 -0.580504D-12 18(1) 13(1) -0.364814D-03 -0.539475D-11 -0.606754D-12 18(1) 14(1) -0.361886D-10 -0.292112D-11 -0.613422D-14 18(1) 15(1) -0.123433D-10 0.601116D-11 -0.169014D-12 18(1) 16(1) -0.373919D-10 -0.120984D-11 0.157655D-11 18(1) 17(1) 0.495622D-13 -0.246389D-02 -0.850331D-10 19(1) 1(1) -0.837478D-13 0.273619D-10 0.734305D-03 19(1) 2(1) -0.400607D-12 0.125577D-10 -0.206599D-02 19(1) 3(1) 0.344776D-12 -0.250024D-10 -0.168147D-03 19(1) 4(1) 0.486975D-13 -0.125470D-09 0.290271D-02 19(1) 5(1) -0.633147D-13 0.174836D-10 -0.405258D-03 19(1) 6(1) 0.281914D-12 0.724219D-10 0.173667D-02 19(1) 7(1) -0.291286D-12 -0.351236D-10 -0.841852D-03 19(1) 8(1) 0.310641D-12 -0.937207D-10 -0.701292D-03 19(1) 9(1) 0.304845D-12 -0.413452D-10 0.996783D-04 19(1) 10(1) -0.538387D-03 0.173990D-11 -0.644466D-12 19(1) 11(1) -0.903747D-04 -0.155580D-11 0.327266D-12 19(1) 12(1) -0.375821D-03 0.217221D-11 -0.703541D-12 19(1) 13(1) -0.116032D-02 0.263511D-11 -0.213159D-11 19(1) 14(1) 0.310268D-10 0.169606D-11 -0.148968D-11 19(1) 15(1) 0.442948D-11 -0.324999D-11 0.154817D-11 19(1) 16(1) -0.719337D-11 0.245830D-11 0.237271D-11 19(1) 17(1) -0.634425D-12 -0.181151D-02 0.169913D-10 19(1) 18(1) -0.477613D-12 -0.139448D-02 -0.627037D-10 20(1) 1(1) 0.358282D-13 0.484779D-10 0.105392D-02 20(1) 2(1) 0.494890D-13 -0.689812D-10 0.167316D-02 20(1) 3(1) -0.212850D-13 -0.153407D-09 0.344842D-02 20(1) 4(1) 0.521167D-13 0.165597D-09 -0.117079D-02 20(1) 5(1) 0.381432D-13 -0.384235D-10 0.914289D-03 20(1) 6(1) 0.354639D-13 0.532651D-10 -0.967542D-03 20(1) 7(1) -0.904771D-13 0.117606D-10 0.206867D-02 20(1) 8(1) -0.203512D-12 -0.186087D-10 0.118633D-03 20(1) 9(1) 0.710638D-13 -0.617743D-10 -0.690947D-03 20(1) 10(1) 0.608774D-03 0.160218D-11 0.197024D-12 20(1) 11(1) 0.903511D-03 -0.193456D-11 -0.667234D-12 20(1) 12(1) 0.370913D-03 0.279273D-11 0.787477D-12 20(1) 13(1) 0.286481D-03 0.505563D-11 0.465904D-12 20(1) 14(1) -0.864855D-11 0.142107D-11 -0.338585D-13 20(1) 15(1) 0.323375D-11 -0.552577D-11 -0.163965D-11 20(1) 16(1) 0.107838D-10 0.421344D-11 0.142127D-11 20(1) 17(1) -0.505143D-13 0.354569D-03 -0.562938D-10 20(1) 18(1) -0.610914D-13 0.113370D-03 0.964192D-10 20(1) 19(1) -0.381778D-12 0.245373D-02 0.603786D-11 21(1) 1(1) 0.229031D-14 0.264145D-10 -0.919683D-04 21(1) 2(1) 0.175092D-12 0.755914D-10 0.866181D-03 21(1) 3(1) -0.156856D-12 -0.655328D-10 0.245112D-03 21(1) 4(1) 0.495824D-13 -0.249858D-10 0.165106D-03 21(1) 5(1) 0.126269D-13 0.115359D-09 0.220060D-02 21(1) 6(1) 0.108238D-12 -0.993549D-12 -0.909244D-03 21(1) 7(1) -0.222397D-13 -0.396890D-10 -0.139129D-02 21(1) 8(1) -0.201067D-13 0.514763D-11 -0.694074D-03 21(1) 9(1) -0.123027D-12 0.261989D-10 -0.588814D-03 21(1) 10(1) 0.378149D-03 -0.520544D-11 -0.238689D-11 21(1) 11(1) 0.345914D-03 0.575655D-11 0.149287D-11 21(1) 12(1) 0.205824D-03 -0.137248D-11 0.513326D-12 21(1) 13(1) -0.133217D-03 -0.568117D-12 -0.631451D-12 21(1) 14(1) -0.315358D-10 -0.137699D-11 -0.185123D-11 21(1) 15(1) -0.208994D-10 0.615695D-11 0.126193D-11 21(1) 16(1) -0.175266D-10 -0.798354D-11 0.232098D-12 21(1) 17(1) 0.346429D-13 -0.412723D-04 0.406689D-10 21(1) 18(1) 0.287559D-13 0.146008D-02 -0.293616D-10 21(1) 19(1) -0.236478D-12 0.405793D-03 0.137237D-09 21(1) 20(1) 0.296347D-13 -0.474206D-03 0.119465D-09 22(1) 1(1) 0.554652D-13 0.560013D-10 -0.280969D-03 22(1) 2(1) -0.687909D-13 0.446127D-11 -0.344645D-02 22(1) 3(1) -0.159748D-12 -0.792273D-10 -0.137652D-02 22(1) 4(1) 0.353901D-13 0.529068D-10 -0.455691D-03 22(1) 5(1) 0.399423D-13 -0.580821D-10 0.157904D-02 22(1) 6(1) -0.466130D-13 0.526791D-10 0.202439D-02 22(1) 7(1) -0.298259D-13 -0.344114D-10 -0.104034D-02 22(1) 8(1) 0.412307D-12 0.360057D-10 0.913133D-03 22(1) 9(1) -0.360323D-12 -0.255339D-11 0.158851D-02 22(1) 10(1) -0.117815D-02 -0.136328D-11 0.115127D-11 22(1) 11(1) -0.107108D-02 0.272526D-11 -0.651482D-12 22(1) 12(1) -0.715357D-03 -0.217380D-11 0.121925D-11 22(1) 13(1) -0.535092D-03 -0.424010D-11 0.246573D-11 22(1) 14(1) -0.853895D-10 -0.161992D-11 0.146963D-11 22(1) 15(1) 0.158478D-12 0.589373D-11 -0.270172D-11 22(1) 16(1) -0.581245D-10 0.834698D-13 0.951757D-12 22(1) 17(1) 0.628817D-13 -0.983322D-03 -0.581901D-10 22(1) 18(1) -0.294122D-13 -0.403586D-03 0.161705D-09 22(1) 19(1) 0.352795D-12 -0.108060D-02 -0.624326D-10 22(1) 20(1) 0.104043D-12 -0.161906D-02 0.375264D-11 22(1) 21(1) 0.642962D-13 0.899742D-04 -0.507212D-10 23(1) 1(1) 0.387190D-13 0.326307D-10 -0.128476D-02 23(1) 2(1) -0.160430D-13 0.345547D-10 0.222172D-02 23(1) 3(1) -0.112836D-12 -0.292994D-10 0.377807D-03 23(1) 4(1) -0.156301D-12 0.265246D-10 -0.632038D-03 23(1) 5(1) 0.124032D-12 -0.295602D-10 0.582832D-04 23(1) 6(1) -0.213881D-12 0.722700D-10 0.229935D-02 23(1) 7(1) 0.249223D-12 -0.151734D-10 -0.100188D-02 23(1) 8(1) -0.515458D-12 0.235520D-10 -0.416504D-04 23(1) 9(1) -0.579711D-13 0.593171D-11 -0.950812D-03 23(1) 10(1) 0.148332D-02 -0.173178D-11 0.172516D-11 23(1) 11(1) -0.502344D-03 -0.152798D-12 -0.133876D-11 23(1) 12(1) 0.105684D-02 0.596459D-12 0.145667D-11 23(1) 13(1) -0.149772D-03 -0.100458D-11 0.179477D-11 23(1) 14(1) 0.173505D-10 -0.144480D-11 0.103681D-11 23(1) 15(1) -0.695633D-11 0.217745D-11 -0.312614D-11 23(1) 16(1) -0.350325D-10 0.294317D-11 0.380358D-12 23(1) 17(1) 0.535014D-13 0.297147D-02 -0.793742D-10 23(1) 18(1) 0.176811D-12 0.950380D-03 0.614594D-10 23(1) 19(1) 0.778193D-13 -0.213342D-04 -0.710775D-10 23(1) 20(1) 0.108434D-12 -0.255791D-03 0.550691D-10 23(1) 21(1) -0.240635D-12 -0.115101D-03 -0.161101D-09 23(1) 22(1) -0.166307D-12 -0.408997D-03 -0.372747D-10 24(1) 1(1) 0.331914D-13 0.327511D-10 -0.955641D-03 24(1) 2(1) -0.121341D-13 -0.341836D-10 0.363268D-03 24(1) 3(1) -0.256200D-13 -0.830121D-10 0.251701D-03 24(1) 4(1) -0.203331D-12 -0.145697D-10 -0.148691D-03 24(1) 5(1) 0.470510D-13 0.133940D-10 0.107662D-02 24(1) 6(1) -0.206521D-13 0.423499D-11 -0.869247D-03 24(1) 7(1) 0.443405D-13 0.179239D-10 0.137416D-02 24(1) 8(1) 0.239746D-12 -0.117833D-09 -0.853249D-03 24(1) 9(1) -0.131749D-12 0.214571D-09 0.435135D-02 24(1) 10(1) 0.154363D-03 0.892877D-11 -0.326768D-11 24(1) 11(1) 0.158864D-03 -0.894164D-11 -0.582320D-12 24(1) 12(1) -0.512863D-04 0.498872D-11 0.112515D-12 24(1) 13(1) 0.240571D-02 0.603313D-11 -0.407764D-11 24(1) 14(1) 0.104532D-10 0.457250D-11 -0.239180D-11 24(1) 15(1) -0.987041D-11 -0.130382D-10 0.161943D-11 24(1) 16(1) -0.126943D-09 0.106731D-10 0.196659D-11 24(1) 17(1) -0.474145D-13 0.939027D-03 0.866392D-10 24(1) 18(1) -0.120261D-12 0.553720D-03 -0.665530D-10 24(1) 19(1) 0.266283D-12 0.488345D-03 0.365264D-10 24(1) 20(1) 0.318714D-13 -0.575004D-03 0.438336D-10 24(1) 21(1) -0.848531D-13 0.174970D-04 0.757726D-10 24(1) 22(1) 0.299437D-13 -0.127005D-02 -0.175531D-10 24(1) 23(1) 0.170315D-12 0.254034D-02 -0.809171D-10 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.120639D-12 0.136965D-01 0.615998D-10 2(1) 0.476538D-12 -0.247464D-03 -0.240683D-09 3(1) -0.764870D-12 -0.138733D-01 -0.715979D-09 4(1) -0.330684D-13 -0.562928D-02 0.274136D-09 5(1) 0.278667D-12 0.164082D-02 0.102608D-09 6(1) -0.688828D-12 -0.205017D-02 -0.171006D-09 7(1) 0.468635D-12 -0.241985D-01 -0.324144D-09 8(1) -0.286776D-12 -0.241052D-01 0.913759D-10 9(1) -0.107708D-12 -0.174683D-01 0.606455D-10 10(1) -0.140402D-09 -0.109809D-10 -0.140184D-11 11(1) -0.166002D-09 0.140687D-11 -0.267236D-12 12(1) 0.139368D-09 0.292440D-11 0.773901D-12 13(1) 0.309958D-09 0.319413D-11 0.810709D-12 14(1) -0.121089D-02 -0.253136D-11 -0.121636D-12 15(1) -0.594918D-01 0.760962D-12 -0.540102D-12 16(1) -0.380586D-01 0.229140D-11 -0.996637D-13 17(1) 0.135705D-12 0.592956D-09 -0.237998D-01 18(1) 0.249449D-12 -0.444489D-10 -0.283746D-02 19(1) -0.172727D-12 -0.596104D-09 -0.123501D-01 20(1) 0.145069D-11 -0.685364D-09 -0.263068D-01 21(1) 0.248521D-12 -0.446929D-09 -0.967125D-02 22(1) 0.514686D-12 -0.635577D-09 0.938856D-02 23(1) 0.635786D-12 0.754320D-09 -0.527741D-02 24(1) 0.797715D-13 -0.791681D-09 0.259477D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.140235D-13 0.131652D-03 -0.632431D-10 2(2) -0.434464D-13 -0.217109D-02 -0.473316D-10 3(2) 0.325414D-12 -0.639428D-02 0.155113D-10 4(2) -0.134975D-13 -0.148290D-02 0.793896D-09 5(2) -0.589148D-13 -0.312529D-02 -0.450953D-10 6(2) 0.842078D-13 -0.509801D-02 -0.898319D-10 7(2) -0.187404D-13 -0.152104D-02 -0.101244D-12 8(2) 0.603230D-12 -0.188057D-02 -0.174782D-10 9(2) 0.738747D-13 -0.872471D-03 -0.684518D-10 10(2) -0.328925D-11 -0.626069D-02 -0.116351D-10 11(2) -0.107046D-11 -0.337373D-02 -0.513778D-10 12(2) -0.333934D-11 -0.145005D-02 -0.201890D-09 13(2) 0.347602D-11 -0.119934D-02 -0.120545D-09 14(2) -0.115345D-11 -0.298767D-02 -0.193971D-09 15(2) 0.369934D-11 -0.513426D-02 0.256801D-10 16(2) -0.630831D-11 -0.392620D-02 0.199800D-09 17(2) -0.392884D-13 -0.194532D-02 0.758671D-10 18(2) -0.431668D-13 0.115808D-03 0.393150D-10 19(2) 0.497844D-12 -0.701822D-03 -0.386935D-10 20(2) -0.523011D-13 -0.238148D-03 -0.501053D-11 21(2) 0.266876D-13 -0.582985D-05 -0.256736D-10 22(2) -0.835395D-13 -0.150674D-02 -0.129500D-09 23(2) 0.243451D-13 -0.185108D-02 -0.144739D-10 24(2) 0.658827D-13 -0.500162D-03 0.115919D-09 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.122682D-13 0.121762D-02 0.197921D-10 3(1) 1(1) -0.733040D-13 0.130316D-02 0.481841D-10 3(1) 2(1) -0.761289D-13 -0.685672D-04 -0.159800D-10 4(1) 1(1) 0.483776D-14 -0.211603D-03 0.352113D-09 4(1) 2(1) 0.180670D-13 0.110360D-02 -0.166445D-09 4(1) 3(1) -0.263584D-13 0.405038D-03 -0.332182D-09 5(1) 1(1) 0.355598D-13 -0.154387D-03 0.334456D-10 5(1) 2(1) 0.602039D-14 -0.266696D-03 -0.446549D-10 5(1) 3(1) 0.164708D-12 -0.500400D-03 0.107200D-09 5(1) 4(1) -0.109186D-12 -0.201088D-02 -0.517749D-09 6(1) 1(1) -0.139003D-12 -0.111118D-03 -0.424292D-10 6(1) 2(1) 0.346371D-13 0.373658D-03 0.974483D-10 6(1) 3(1) 0.733106D-13 0.474349D-03 0.102595D-09 6(1) 4(1) 0.597842D-13 0.115420D-02 0.115475D-08 6(1) 5(1) -0.100135D-12 0.139307D-02 0.136454D-10 7(1) 1(1) 0.235697D-13 -0.806847D-03 0.884267D-11 7(1) 2(1) -0.303362D-14 0.681667D-03 0.316897D-10 7(1) 3(1) -0.127874D-13 -0.550213D-03 0.523137D-10 7(1) 4(1) -0.384345D-13 0.527276D-03 -0.213178D-09 7(1) 5(1) -0.395366D-13 -0.154838D-02 0.804200D-11 7(1) 6(1) 0.406970D-14 0.149874D-02 0.274859D-10 8(1) 1(1) -0.151933D-12 0.687010D-03 -0.311400D-10 8(1) 2(1) -0.700112D-12 0.231200D-03 0.434167D-10 8(1) 3(1) 0.550493D-12 -0.854211D-03 -0.187031D-10 8(1) 4(1) -0.166302D-14 0.449532D-03 -0.456404D-09 8(1) 5(1) -0.218961D-12 -0.154291D-02 -0.371756D-10 8(1) 6(1) 0.248460D-12 0.190148D-02 -0.376276D-10 8(1) 7(1) -0.764357D-12 -0.181926D-02 0.817041D-11 9(1) 1(1) -0.499232D-13 0.158390D-02 0.359874D-10 9(1) 2(1) 0.127306D-13 -0.147194D-03 -0.763172D-10 9(1) 3(1) 0.126387D-12 0.612268D-04 -0.643944D-10 9(1) 4(1) 0.326596D-13 0.224818D-03 -0.140411D-09 9(1) 5(1) 0.276296D-13 0.155437D-02 -0.475955D-10 9(1) 6(1) 0.695837D-14 -0.532402D-03 -0.440789D-10 9(1) 7(1) -0.316917D-13 -0.201770D-03 -0.842124D-11 9(1) 8(1) -0.593928D-12 0.880365D-03 0.485792D-10 10(1) 1(1) 0.426113D-10 -0.218642D-12 -0.158110D-12 10(1) 2(1) 0.279537D-10 0.183831D-11 -0.197849D-11 10(1) 3(1) -0.431883D-10 0.191578D-11 -0.357431D-12 10(1) 4(1) 0.127206D-10 0.989968D-12 -0.108195D-11 10(1) 5(1) 0.116644D-09 0.844901D-11 0.205181D-12 10(1) 6(1) 0.199480D-10 -0.113097D-10 0.327488D-12 10(1) 7(1) 0.122635D-09 -0.369687D-11 -0.393010D-12 10(1) 8(1) 0.203120D-09 0.137134D-10 0.455669D-12 10(1) 9(1) 0.432595D-10 0.428694D-11 0.428685D-12 11(1) 1(1) -0.174802D-10 -0.110940D-11 -0.439077D-12 11(1) 2(1) -0.460848D-11 -0.118117D-11 0.804449D-12 11(1) 3(1) 0.249243D-10 -0.496899D-12 0.108065D-11 11(1) 4(1) -0.336320D-11 0.174872D-12 0.382549D-12 11(1) 5(1) -0.457444D-10 -0.907715D-11 -0.130606D-11 11(1) 6(1) -0.168975D-10 0.107990D-10 0.181408D-11 11(1) 7(1) -0.537984D-10 0.421652D-11 0.899060D-12 11(1) 8(1) -0.678746D-10 -0.743890D-11 0.910262D-12 11(1) 9(1) -0.212116D-10 -0.152550D-11 -0.272309D-11 11(1) 10(1) 0.212595D-11 0.523662D-02 -0.264128D-09 12(1) 1(1) -0.163885D-10 0.126691D-11 0.114501D-11 12(1) 2(1) -0.411269D-10 0.675733D-12 0.622302D-12 12(1) 3(1) 0.190476D-10 -0.506143D-12 -0.626444D-12 12(1) 4(1) -0.453572D-10 0.349492D-12 -0.375663D-12 12(1) 5(1) -0.947728D-10 0.505196D-11 0.737831D-12 12(1) 6(1) -0.352685D-10 -0.486490D-11 -0.302026D-11 12(1) 7(1) -0.772743D-10 -0.473050D-11 0.176732D-12 12(1) 8(1) -0.151664D-09 -0.936899D-11 -0.207628D-11 12(1) 9(1) -0.345676D-10 -0.615487D-12 0.282840D-11 12(1) 10(1) 0.520748D-11 0.288457D-02 0.157951D-10 12(1) 11(1) -0.226474D-11 -0.621505D-03 0.746657D-10 13(1) 1(1) -0.137525D-10 0.156952D-11 0.488421D-12 13(1) 2(1) -0.135914D-10 0.179827D-11 -0.300379D-12 13(1) 3(1) -0.555971D-11 -0.105156D-11 0.279217D-12 13(1) 4(1) 0.189982D-10 0.272801D-11 -0.819946D-12 13(1) 5(1) -0.335916D-10 0.803579D-11 -0.138312D-11 13(1) 6(1) 0.303473D-10 -0.692954D-11 -0.125424D-11 13(1) 7(1) -0.118536D-09 -0.828071D-11 -0.393982D-12 13(1) 8(1) -0.102713D-09 -0.104478D-10 -0.225584D-11 13(1) 9(1) -0.108247D-10 0.350946D-12 0.127524D-11 13(1) 10(1) -0.156494D-11 0.290136D-02 0.206770D-09 13(1) 11(1) -0.721844D-12 0.254012D-03 -0.201570D-09 13(1) 12(1) -0.131757D-12 -0.161958D-02 0.156660D-10 14(1) 1(1) -0.939628D-04 -0.881556D-12 0.151963D-12 14(1) 2(1) 0.367642D-03 0.764982D-12 -0.152579D-11 14(1) 3(1) -0.108211D-02 0.931404D-12 0.548828D-12 14(1) 4(1) -0.197326D-03 0.244295D-11 -0.140019D-11 14(1) 5(1) -0.111069D-02 0.420857D-11 0.691610D-13 14(1) 6(1) 0.151289D-02 -0.686820D-11 0.121301D-11 14(1) 7(1) -0.440664D-03 -0.281676D-11 0.189615D-12 14(1) 8(1) 0.941131D-04 0.100248D-10 -0.544889D-12 14(1) 9(1) -0.278655D-03 0.235033D-11 -0.112206D-11 14(1) 10(1) 0.509375D-12 -0.196561D-11 -0.875843D-02 14(1) 11(1) 0.213733D-11 -0.223133D-09 -0.607600D-02 14(1) 12(1) -0.283397D-11 -0.119396D-09 0.206347D-02 14(1) 13(1) -0.267759D-11 -0.221396D-10 -0.349700D-02 15(1) 1(1) -0.692045D-04 -0.950621D-12 -0.689187D-12 15(1) 2(1) -0.792708D-05 -0.140103D-11 0.218432D-11 15(1) 3(1) -0.575432D-04 -0.467254D-12 0.108967D-11 15(1) 4(1) -0.140779D-03 -0.143540D-11 0.117981D-11 15(1) 5(1) -0.303093D-03 -0.140254D-10 -0.905095D-12 15(1) 6(1) 0.799864D-03 0.132311D-10 0.130847D-11 15(1) 7(1) -0.126570D-02 0.872378D-11 0.694289D-12 15(1) 8(1) 0.113716D-02 -0.444628D-11 0.887947D-12 15(1) 9(1) 0.180284D-03 -0.189154D-11 -0.215623D-11 15(1) 10(1) -0.294157D-11 0.136711D-09 0.172953D-02 15(1) 11(1) -0.131457D-11 -0.668225D-10 -0.640257D-02 15(1) 12(1) 0.269802D-11 -0.143326D-10 -0.117266D-02 15(1) 13(1) 0.170470D-11 -0.166004D-09 0.425769D-02 15(1) 14(1) -0.232726D-11 0.485236D-02 0.265759D-10 16(1) 1(1) -0.285441D-04 0.507384D-12 0.658856D-12 16(1) 2(1) -0.930446D-03 0.139478D-11 0.958571D-12 16(1) 3(1) -0.182758D-02 0.165617D-12 -0.151183D-11 16(1) 4(1) 0.643980D-03 -0.166245D-11 0.777870D-12 16(1) 5(1) -0.818234D-03 0.109130D-10 0.148321D-11 16(1) 6(1) 0.546038D-03 -0.880763D-11 -0.635570D-11 16(1) 7(1) -0.654244D-03 -0.411905D-11 -0.579596D-12 16(1) 8(1) -0.756595D-04 -0.664790D-11 0.742006D-12 16(1) 9(1) -0.260319D-02 -0.595554D-12 0.589258D-11 16(1) 10(1) 0.570008D-11 -0.181905D-09 0.541779D-02 16(1) 11(1) -0.382712D-11 -0.340602D-09 -0.504153D-03 16(1) 12(1) -0.571182D-11 -0.180723D-09 0.323164D-02 16(1) 13(1) 0.193664D-11 0.264933D-09 0.118652D-02 16(1) 14(1) 0.474552D-11 -0.212437D-02 -0.341997D-10 16(1) 15(1) -0.232835D-11 0.143763D-02 -0.108065D-10 17(1) 1(1) -0.728887D-13 0.117987D-10 0.205928D-02 17(1) 2(1) -0.110961D-13 0.526783D-11 0.129207D-02 17(1) 3(1) -0.491573D-13 0.135444D-10 0.810926D-03 17(1) 4(1) 0.104711D-12 -0.196477D-10 0.728716D-03 17(1) 5(1) 0.202813D-13 0.477943D-10 0.352854D-03 17(1) 6(1) 0.203019D-13 -0.530158D-10 -0.649355D-03 17(1) 7(1) 0.216685D-13 0.188767D-10 0.137534D-02 17(1) 8(1) -0.228732D-12 -0.370779D-11 -0.116922D-02 17(1) 9(1) 0.347118D-13 -0.181415D-11 0.516671D-03 17(1) 10(1) 0.192368D-03 -0.611921D-11 0.824421D-12 17(1) 11(1) -0.200157D-03 0.448449D-11 -0.240831D-12 17(1) 12(1) 0.501855D-04 0.690749D-12 0.546682D-13 17(1) 13(1) -0.497460D-03 -0.232383D-11 -0.765142D-12 17(1) 14(1) -0.159257D-10 -0.322194D-11 0.618889D-12 17(1) 15(1) -0.441177D-12 0.610681D-11 -0.570222D-12 17(1) 16(1) -0.306620D-10 -0.339847D-12 -0.480918D-12 18(1) 1(1) -0.242460D-13 0.314013D-10 0.507554D-03 18(1) 2(1) 0.156892D-14 -0.350868D-10 -0.464915D-02 18(1) 3(1) 0.151870D-13 -0.138265D-10 -0.321101D-02 18(1) 4(1) -0.832153D-13 0.879613D-12 0.251201D-03 18(1) 5(1) 0.507872D-14 0.154575D-10 -0.453755D-03 18(1) 6(1) 0.807103D-14 0.324489D-10 0.199784D-02 18(1) 7(1) -0.380516D-13 0.104366D-12 -0.994981D-03 18(1) 8(1) -0.590194D-13 0.445918D-10 0.651108D-03 18(1) 9(1) -0.124058D-13 0.444937D-10 -0.183815D-02 18(1) 10(1) 0.167528D-03 -0.332178D-11 0.674787D-12 18(1) 11(1) 0.127882D-03 0.249222D-11 0.199327D-12 18(1) 12(1) -0.948444D-04 -0.188670D-11 -0.580504D-12 18(1) 13(1) -0.364814D-03 -0.539475D-11 -0.606754D-12 18(1) 14(1) -0.361886D-10 -0.292112D-11 -0.613422D-14 18(1) 15(1) -0.123433D-10 0.601116D-11 -0.169014D-12 18(1) 16(1) -0.373919D-10 -0.120984D-11 0.157655D-11 18(1) 17(1) 0.495622D-13 -0.246389D-02 -0.850331D-10 19(1) 1(1) -0.837478D-13 0.273619D-10 0.734305D-03 19(1) 2(1) -0.400607D-12 0.125577D-10 -0.206599D-02 19(1) 3(1) 0.267249D-12 -0.314149D-10 0.189841D-02 19(1) 4(1) 0.128888D-12 -0.318252D-09 0.873637D-02 19(1) 5(1) -0.633147D-13 0.174836D-10 -0.405258D-03 19(1) 6(1) 0.281914D-12 0.724219D-10 0.173667D-02 19(1) 7(1) -0.291286D-12 -0.351236D-10 -0.841852D-03 19(1) 8(1) 0.310641D-12 -0.937207D-10 -0.701292D-03 19(1) 9(1) 0.304845D-12 -0.413452D-10 0.996783D-04 19(1) 10(1) -0.538387D-03 0.173990D-11 -0.644466D-12 19(1) 11(1) -0.903747D-04 -0.155580D-11 0.327266D-12 19(1) 12(1) -0.375821D-03 0.217221D-11 -0.703541D-12 19(1) 13(1) -0.116032D-02 0.263511D-11 -0.213159D-11 19(1) 14(1) 0.310268D-10 0.169606D-11 -0.148968D-11 19(1) 15(1) 0.442948D-11 -0.324999D-11 0.154817D-11 19(1) 16(1) -0.719337D-11 0.245830D-11 0.237271D-11 19(1) 17(1) -0.634425D-12 -0.181151D-02 0.169913D-10 19(1) 18(1) -0.477613D-12 -0.139448D-02 -0.627037D-10 20(1) 1(1) 0.358282D-13 0.484779D-10 0.105392D-02 20(1) 2(1) 0.494890D-13 -0.689812D-10 0.167316D-02 20(1) 3(1) 0.126440D-12 -0.848664D-10 -0.248887D-02 20(1) 4(1) 0.521167D-13 0.165597D-09 -0.117079D-02 20(1) 5(1) 0.381432D-13 -0.384235D-10 0.914289D-03 20(1) 6(1) 0.354639D-13 0.532651D-10 -0.967542D-03 20(1) 7(1) -0.904771D-13 0.117606D-10 0.206867D-02 20(1) 8(1) -0.203512D-12 -0.186087D-10 0.118633D-03 20(1) 9(1) 0.710638D-13 -0.617743D-10 -0.690947D-03 20(1) 10(1) 0.608774D-03 0.160218D-11 0.197024D-12 20(1) 11(1) 0.903511D-03 -0.193456D-11 -0.667234D-12 20(1) 12(1) 0.370913D-03 0.279273D-11 0.787477D-12 20(1) 13(1) 0.286481D-03 0.505563D-11 0.465904D-12 20(1) 14(1) -0.864855D-11 0.142107D-11 -0.338585D-13 20(1) 15(1) 0.323375D-11 -0.552577D-11 -0.163965D-11 20(1) 16(1) 0.107838D-10 0.421344D-11 0.142127D-11 20(1) 17(1) -0.505143D-13 0.354569D-03 -0.562938D-10 20(1) 18(1) -0.610914D-13 0.113370D-03 0.964192D-10 20(1) 19(1) -0.381778D-12 0.245373D-02 0.603786D-11 21(1) 1(1) 0.229031D-14 0.264145D-10 -0.919683D-04 21(1) 2(1) 0.175092D-12 0.755914D-10 0.866181D-03 21(1) 3(1) -0.156856D-12 -0.655328D-10 0.245112D-03 21(1) 4(1) 0.495824D-13 -0.249858D-10 0.165106D-03 21(1) 5(1) 0.126269D-13 0.115359D-09 0.220060D-02 21(1) 6(1) 0.108238D-12 -0.993549D-12 -0.909244D-03 21(1) 7(1) -0.222397D-13 -0.396890D-10 -0.139129D-02 21(1) 8(1) -0.201067D-13 0.514763D-11 -0.694074D-03 21(1) 9(1) -0.123027D-12 0.261989D-10 -0.588814D-03 21(1) 10(1) 0.378149D-03 -0.520544D-11 -0.238689D-11 21(1) 11(1) 0.345914D-03 0.575655D-11 0.149287D-11 21(1) 12(1) 0.205824D-03 -0.137248D-11 0.513326D-12 21(1) 13(1) -0.133217D-03 -0.568117D-12 -0.631451D-12 21(1) 14(1) -0.315358D-10 -0.137699D-11 -0.185123D-11 21(1) 15(1) -0.208994D-10 0.615695D-11 0.126193D-11 21(1) 16(1) -0.175266D-10 -0.798354D-11 0.232098D-12 21(1) 17(1) 0.346429D-13 -0.412723D-04 0.406689D-10 21(1) 18(1) 0.287559D-13 0.146008D-02 -0.293616D-10 21(1) 19(1) -0.236478D-12 0.405793D-03 0.137237D-09 21(1) 20(1) 0.296347D-13 -0.474206D-03 0.119465D-09 22(1) 1(1) 0.554652D-13 0.560013D-10 -0.280969D-03 22(1) 2(1) -0.687909D-13 0.446127D-11 -0.344645D-02 22(1) 3(1) -0.159748D-12 -0.792273D-10 -0.137652D-02 22(1) 4(1) 0.353901D-13 0.529068D-10 -0.455691D-03 22(1) 5(1) 0.399423D-13 -0.580821D-10 0.157904D-02 22(1) 6(1) -0.466130D-13 0.526791D-10 0.202439D-02 22(1) 7(1) -0.298259D-13 -0.344114D-10 -0.104034D-02 22(1) 8(1) 0.412307D-12 0.360057D-10 0.913133D-03 22(1) 9(1) -0.360323D-12 -0.255339D-11 0.158851D-02 22(1) 10(1) -0.117815D-02 -0.136328D-11 0.115127D-11 22(1) 11(1) -0.107108D-02 0.272526D-11 -0.651482D-12 22(1) 12(1) -0.715357D-03 -0.217380D-11 0.121925D-11 22(1) 13(1) -0.535092D-03 -0.424010D-11 0.246573D-11 22(1) 14(1) -0.853895D-10 -0.161992D-11 0.146963D-11 22(1) 15(1) 0.158478D-12 0.589373D-11 -0.270172D-11 22(1) 16(1) -0.581245D-10 0.834698D-13 0.951757D-12 22(1) 17(1) 0.628817D-13 -0.983322D-03 -0.581901D-10 22(1) 18(1) -0.294122D-13 -0.403586D-03 0.161705D-09 22(1) 19(1) 0.352795D-12 -0.108060D-02 -0.624326D-10 22(1) 20(1) 0.104043D-12 -0.161906D-02 0.375264D-11 22(1) 21(1) 0.642962D-13 0.899742D-04 -0.507212D-10 23(1) 1(1) 0.387190D-13 0.326307D-10 -0.128476D-02 23(1) 2(1) -0.160430D-13 0.345547D-10 0.222172D-02 23(1) 3(1) -0.112836D-12 -0.292994D-10 0.377807D-03 23(1) 4(1) -0.156301D-12 0.265246D-10 -0.632038D-03 23(1) 5(1) 0.124032D-12 -0.295602D-10 0.582832D-04 23(1) 6(1) -0.213881D-12 0.722700D-10 0.229935D-02 23(1) 7(1) 0.249223D-12 -0.151734D-10 -0.100188D-02 23(1) 8(1) -0.515458D-12 0.235520D-10 -0.416504D-04 23(1) 9(1) -0.579711D-13 0.593171D-11 -0.950812D-03 23(1) 10(1) 0.148332D-02 -0.173178D-11 0.172516D-11 23(1) 11(1) -0.502344D-03 -0.152798D-12 -0.133876D-11 23(1) 12(1) 0.105684D-02 0.596459D-12 0.145667D-11 23(1) 13(1) -0.149772D-03 -0.100458D-11 0.179477D-11 23(1) 14(1) 0.173505D-10 -0.144480D-11 0.103681D-11 23(1) 15(1) -0.695633D-11 0.217745D-11 -0.312614D-11 23(1) 16(1) -0.350325D-10 0.294317D-11 0.380358D-12 23(1) 17(1) 0.535014D-13 0.297147D-02 -0.793742D-10 23(1) 18(1) 0.176811D-12 0.950380D-03 0.614594D-10 23(1) 19(1) 0.778193D-13 -0.213342D-04 -0.710775D-10 23(1) 20(1) 0.108434D-12 -0.255791D-03 0.550691D-10 23(1) 21(1) -0.240635D-12 -0.115101D-03 -0.161101D-09 23(1) 22(1) -0.166307D-12 -0.408997D-03 -0.372747D-10 24(1) 1(1) 0.331914D-13 0.327511D-10 -0.955641D-03 24(1) 2(1) -0.121341D-13 -0.341836D-10 0.363268D-03 24(1) 3(1) -0.256200D-13 -0.830121D-10 0.251701D-03 24(1) 4(1) -0.203331D-12 -0.145697D-10 -0.148691D-03 24(1) 5(1) 0.470510D-13 0.133940D-10 0.107662D-02 24(1) 6(1) -0.206521D-13 0.423499D-11 -0.869247D-03 24(1) 7(1) 0.443405D-13 0.179239D-10 0.137416D-02 24(1) 8(1) 0.239746D-12 -0.117833D-09 -0.853249D-03 24(1) 9(1) -0.131749D-12 0.214571D-09 0.435135D-02 24(1) 10(1) 0.154363D-03 0.892877D-11 -0.326768D-11 24(1) 11(1) 0.158864D-03 -0.894164D-11 -0.582320D-12 24(1) 12(1) -0.512863D-04 0.498872D-11 0.112515D-12 24(1) 13(1) 0.240571D-02 0.603313D-11 -0.407764D-11 24(1) 14(1) 0.104532D-10 0.457250D-11 -0.239180D-11 24(1) 15(1) -0.987041D-11 -0.130382D-10 0.161943D-11 24(1) 16(1) -0.126943D-09 0.106731D-10 0.196659D-11 24(1) 17(1) -0.474145D-13 0.939027D-03 0.866392D-10 24(1) 18(1) -0.120261D-12 0.553720D-03 -0.665530D-10 24(1) 19(1) 0.266283D-12 0.488345D-03 0.365264D-10 24(1) 20(1) 0.318714D-13 -0.575004D-03 0.438336D-10 24(1) 21(1) -0.848531D-13 0.174970D-04 0.757726D-10 24(1) 22(1) 0.299437D-13 -0.127005D-02 -0.175531D-10 24(1) 23(1) 0.170315D-12 0.254034D-02 -0.809171D-10 ================================================== 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) 3192.821 3052.690 7.56421618 9.27383621 2(1) 3167.399 3039.020 0.08641789 0.00301381 3(1) 1608.547 1567.541 4.52924153 4.88577993 4(1) 1479.997 1446.761 0.91856915 0.74243748 5(1) 1177.147 1158.373 0.00028271 0.05050406 6(1) 1173.833 1143.124 0.02010449 0.07780933 7(1) 1088.764 1064.359 11.31754162 10.09306894 8(1) 1005.797 984.964 7.78884465 9.26826569 9(1) 683.138 674.990 2.89247521 3.33547047 10(1) 1015.300 1006.676 0.00000000 0.00000000 11(1) 942.349 924.568 0.00000000 0.00000000 12(1) 774.445 766.356 0.00000000 0.00000000 13(1) 376.785 369.876 0.00000000 0.00000000 14(1) 980.316 963.170 0.03032487 0.02287029 15(1) 759.835 747.955 43.20738194 42.86938286 16(1) 374.918 366.260 8.84696075 8.59114773 17(1) 3180.205 3073.368 16.60921704 28.19155341 18(1) 3163.068 3040.018 6.92920181 0.39636338 19(1) 1602.165 1557.898 3.70745304 3.84801286 20(1) 1445.160 1415.285 16.75743307 15.86123831 21(1) 1314.546 1285.877 2.57507317 1.94769666 22(1) 1086.209 1063.342 1.53390109 1.51784640 23(1) 1062.746 1045.181 0.56475945 0.47140150 24(1) 637.438 629.592 0.04476037 0.06864565 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6385.642 6112.890 0.00171577 2(2) 6334.797 5974.395 0.45604509 3(2) 3217.093 3141.404 2.08000331 4(2) 2959.993 2882.469 0.10264632 5(2) 2354.294 2312.550 0.36578686 6(2) 2347.665 2286.126 0.96218381 7(2) 2177.529 2125.772 0.07964411 8(2) 2011.593 1964.948 0.11253454 9(2) 1366.276 1350.307 0.01664528 10(2) 2030.601 2018.337 1.28113526 11(2) 1884.699 1847.884 0.34060684 12(2) 1548.891 1534.584 0.05225317 13(2) 753.571 740.499 0.01724909 14(2) 1960.632 1926.205 0.27843647 15(2) 1519.670 1495.262 0.63830806 16(2) 749.837 733.262 0.18304598 17(2) 6360.410 6055.266 0.37108448 18(2) 6326.137 6074.167 0.00131924 19(2) 3204.331 3111.698 0.02482038 20(2) 2890.320 2825.441 0.00259500 21(2) 2629.092 2567.226 0.00000141 22(2) 2172.417 2125.219 0.07813349 23(2) 2125.492 2089.609 0.11595011 24(2) 1274.877 1259.724 0.00510332 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6360.220 6089.582 0.14620641 3(1) 1(1) 4801.368 4630.354 0.12734083 3(1) 2(1) 4775.945 4608.928 0.00035091 4(1) 1(1) 4672.818 4509.399 0.00326977 4(1) 2(1) 4647.395 4496.901 0.08869386 4(1) 3(1) 3088.543 3011.355 0.00800040 5(1) 1(1) 4369.968 4215.206 0.00162703 5(1) 2(1) 4344.545 4198.298 0.00483574 5(1) 3(1) 2785.694 2718.785 0.01102468 5(1) 4(1) 2657.144 2601.113 0.17032909 6(1) 1(1) 4366.654 4206.920 0.00084118 6(1) 2(1) 4341.231 4189.586 0.00947276 6(1) 3(1) 2782.379 2703.987 0.00985274 6(1) 4(1) 2653.829 2588.532 0.05584380 6(1) 5(1) 2350.979 2300.791 0.07230643 7(1) 1(1) 4281.585 4126.106 0.04349903 7(1) 2(1) 4256.163 4104.947 0.03088941 7(1) 3(1) 2697.311 2622.099 0.01285485 7(1) 4(1) 2568.761 2505.983 0.01128263 7(1) 5(1) 2265.911 2218.799 0.08614529 7(1) 6(1) 2262.597 2207.443 0.08029731 8(1) 1(1) 4198.618 4048.729 0.03094578 8(1) 2(1) 4173.195 4028.427 0.00348714 8(1) 3(1) 2614.343 2551.667 0.03015169 8(1) 4(1) 2485.793 2426.335 0.00794015 8(1) 5(1) 2182.943 2141.867 0.08257118 8(1) 6(1) 2179.629 2128.317 0.12461641 8(1) 7(1) 2094.561 2046.330 0.10967873 9(1) 1(1) 3875.959 3737.905 0.15185821 9(1) 2(1) 3850.537 3718.926 0.00130484 9(1) 3(1) 2291.685 2240.278 0.00013600 9(1) 4(1) 2163.135 2120.055 0.00173527 9(1) 5(1) 1860.285 1830.639 0.07162560 9(1) 6(1) 1856.971 1818.293 0.00834641 9(1) 7(1) 1771.903 1738.368 0.00114608 9(1) 8(1) 1688.935 1660.201 0.02083737 10(1) 1(1) 4208.121 4063.165 0.00000000 10(1) 2(1) 4182.699 4047.211 0.00000000 10(1) 3(1) 2623.847 2572.027 0.00000000 10(1) 4(1) 2495.297 2453.957 0.00000000 10(1) 5(1) 2192.447 2161.557 0.00000000 10(1) 6(1) 2189.133 2151.577 0.00000000 10(1) 7(1) 2104.065 2069.169 0.00000000 10(1) 8(1) 2021.097 1991.510 0.00000000 10(1) 9(1) 1698.439 1681.310 0.00000000 11(1) 1(1) 4135.170 3984.413 0.00000000 11(1) 2(1) 4109.748 3963.780 0.00000000 11(1) 3(1) 2550.896 2490.089 0.00000000 11(1) 4(1) 2422.346 2372.634 0.00000000 11(1) 5(1) 2119.496 2079.378 0.00000000 11(1) 6(1) 2116.182 2065.959 0.00000000 11(1) 7(1) 2031.114 1987.676 0.00000000 11(1) 8(1) 1948.146 1910.304 0.00000000 11(1) 9(1) 1625.487 1599.125 0.00000000 11(1) 10(1) 1957.650 1930.644 0.85735468 12(1) 1(1) 3967.266 3828.922 0.00000000 12(1) 2(1) 3941.844 3809.199 0.00000000 12(1) 3(1) 2382.992 2332.005 0.00000000 12(1) 4(1) 2254.442 2211.442 0.00000000 12(1) 5(1) 1951.592 1922.683 0.00000000 12(1) 6(1) 1948.278 1909.758 0.00000000 12(1) 7(1) 1863.210 1826.152 0.00000000 12(1) 8(1) 1780.242 1749.643 0.00000000 12(1) 9(1) 1457.584 1440.910 0.00000000 12(1) 10(1) 1789.746 1775.593 0.23925562 12(1) 11(1) 1716.795 1691.113 0.01057837 13(1) 1(1) 3569.606 3433.168 0.00000000 13(1) 2(1) 3544.184 3413.856 0.00000000 13(1) 3(1) 1985.332 1935.684 0.00000000 13(1) 4(1) 1856.782 1816.201 0.00000000 13(1) 5(1) 1553.932 1526.298 0.00000000 13(1) 6(1) 1550.618 1514.459 0.00000000 13(1) 7(1) 1465.550 1430.310 0.00000000 13(1) 8(1) 1382.582 1355.363 0.00000000 13(1) 9(1) 1059.924 1043.889 0.00000000 13(1) 10(1) 1392.086 1374.966 0.18743620 13(1) 11(1) 1319.135 1293.354 0.00135140 13(1) 12(1) 1151.231 1135.770 0.04824513 14(1) 1(1) 4173.137 4023.138 0.00057522 14(1) 2(1) 4147.715 4001.364 0.00875820 14(1) 3(1) 2588.863 2529.902 0.04797397 14(1) 4(1) 2460.313 2409.728 0.00151947 14(1) 5(1) 2157.463 2118.409 0.04232084 14(1) 6(1) 2154.149 2107.799 0.07812670 14(1) 7(1) 2069.081 2026.769 0.00637349 14(1) 8(1) 1986.113 1947.561 0.00027935 14(1) 9(1) 1663.454 1637.844 0.00205951 14(1) 10(1) 1995.617 1970.788 2.44821251 14(1) 11(1) 1922.665 1884.256 1.12650472 14(1) 12(1) 1754.762 1729.660 0.11926486 14(1) 13(1) 1357.101 1330.853 0.26355876 15(1) 1(1) 3952.656 3805.822 0.00029517 15(1) 2(1) 3927.234 3789.352 0.00000386 15(1) 3(1) 2368.382 2314.851 0.00012413 15(1) 4(1) 2239.832 2194.569 0.00070434 15(1) 5(1) 1936.982 1905.140 0.00283423 15(1) 6(1) 1933.668 1897.075 0.01965502 15(1) 7(1) 1848.599 1811.513 0.04699577 15(1) 8(1) 1765.632 1733.220 0.03629559 15(1) 9(1) 1442.973 1422.939 0.00074896 15(1) 10(1) 1775.135 1752.813 0.08490796 15(1) 11(1) 1702.184 1671.030 1.10930156 15(1) 12(1) 1534.280 1513.880 0.03371271 15(1) 13(1) 1136.620 1119.569 0.32866638 15(1) 14(1) 1740.151 1709.799 0.65194108 16(1) 1(1) 3567.739 3429.605 0.00004525 16(1) 2(1) 3542.317 3410.384 0.04781259 16(1) 3(1) 1983.465 1932.386 0.10452143 16(1) 4(1) 1854.915 1812.351 0.01217148 16(1) 5(1) 1552.065 1521.229 0.01649326 16(1) 6(1) 1548.751 1512.596 0.00730342 16(1) 7(1) 1463.683 1428.717 0.00990335 16(1) 8(1) 1380.715 1352.913 0.00012542 16(1) 9(1) 1058.057 1041.038 0.11424438 16(1) 10(1) 1390.219 1371.747 0.65204118 16(1) 11(1) 1317.268 1289.466 0.00530753 16(1) 12(1) 1149.364 1134.445 0.19186093 16(1) 13(1) 751.704 736.162 0.01678339 16(1) 14(1) 1355.235 1328.184 0.09706775 16(1) 15(1) 1134.753 1110.080 0.03715385 17(1) 1(1) 6373.026 6037.477 0.41461180 17(1) 2(1) 6347.604 6057.105 0.16375473 17(1) 3(1) 4788.752 4613.839 0.04913398 17(1) 4(1) 4660.202 4499.774 0.03869588 17(1) 5(1) 4357.352 4202.339 0.00847301 17(1) 6(1) 4354.038 4193.704 0.02863642 17(1) 7(1) 4268.970 4112.211 0.12596515 17(1) 8(1) 4186.002 4034.957 0.08932764 17(1) 9(1) 3863.343 3724.389 0.01610054 17(1) 10(1) 4195.506 4050.635 0.00242742 17(1) 11(1) 4122.555 3970.604 0.00257607 17(1) 12(1) 3954.651 3815.307 0.00015561 17(1) 13(1) 3556.991 3419.692 0.01370443 17(1) 14(1) 4160.521 4009.111 0.00000000 17(1) 15(1) 3940.040 3793.192 0.00000000 17(1) 16(1) 3555.124 3416.178 0.00000000 18(1) 1(1) 6355.889 6057.776 0.02527168 18(1) 2(1) 6330.467 5998.848 2.09976837 18(1) 3(1) 4771.615 4599.766 0.76802418 18(1) 4(1) 4643.065 4473.708 0.00457160 18(1) 5(1) 4340.215 4184.795 0.01395322 18(1) 6(1) 4336.901 4176.075 0.26992694 18(1) 7(1) 4251.833 4092.743 0.06561468 18(1) 8(1) 4168.865 4015.943 0.02757085 18(1) 9(1) 3846.207 3706.023 0.20278198 18(1) 10(1) 4178.369 4033.600 0.00183327 18(1) 11(1) 4105.418 3951.452 0.00104648 18(1) 12(1) 3937.514 3796.507 0.00055305 18(1) 13(1) 3539.854 3401.129 0.00733030 18(1) 14(1) 4143.385 3989.437 0.00000000 18(1) 15(1) 3922.903 3776.002 0.00000000 18(1) 16(1) 3537.987 3397.651 0.00000000 18(1) 17(1) 6343.274 6034.849 0.59328724 19(1) 1(1) 4794.986 4620.721 0.04034778 19(1) 2(1) 4769.564 4606.551 0.31841211 19(1) 3(1) 3210.712 3129.502 0.18264658 19(1) 4(1) 3082.162 2971.794 3.67314474 19(1) 5(1) 2779.312 2709.485 0.00720621 19(1) 6(1) 2775.998 2695.984 0.13167689 19(1) 7(1) 2690.930 2619.045 0.03005879 19(1) 8(1) 2607.962 2538.332 0.02021637 19(1) 9(1) 2285.304 2229.878 0.00035879 19(1) 10(1) 2617.466 2563.218 0.01203183 19(1) 11(1) 2544.515 2481.197 0.00032818 19(1) 12(1) 2376.611 2322.054 0.00531119 19(1) 13(1) 1978.951 1926.498 0.04200342 19(1) 14(1) 2582.482 2519.015 0.00000000 19(1) 15(1) 2362.000 2305.147 0.00000000 19(1) 16(1) 1977.084 1922.444 0.00000000 19(1) 17(1) 4782.371 4611.884 0.24508454 19(1) 18(1) 4765.234 4585.274 0.14439269 20(1) 1(1) 4637.981 4477.863 0.08054612 20(1) 2(1) 4612.559 4461.608 0.20226714 20(1) 3(1) 3053.707 2957.763 0.29670466 20(1) 4(1) 2925.157 2858.098 0.06344437 20(1) 5(1) 2622.307 2566.818 0.03474715 20(1) 6(1) 2618.992 2553.923 0.03871722 20(1) 7(1) 2533.924 2477.139 0.17166792 20(1) 8(1) 2450.957 2400.640 0.00054714 20(1) 9(1) 2128.298 2089.188 0.01615190 20(1) 10(1) 2460.460 2422.950 0.01454163 20(1) 11(1) 2387.509 2339.705 0.03093034 20(1) 12(1) 2219.605 2181.121 0.00485938 20(1) 13(1) 1821.945 1784.951 0.00237233 20(1) 14(1) 2425.476 2378.862 0.00000000 20(1) 15(1) 2204.995 2163.629 0.00000000 20(1) 16(1) 1820.078 1781.507 0.00000000 20(1) 17(1) 4625.365 4457.772 0.00907560 20(1) 18(1) 4608.228 4448.231 0.00092584 20(1) 19(1) 3047.325 2960.922 0.28869349 21(1) 1(1) 4507.367 4348.149 0.00059558 21(1) 2(1) 4481.945 4324.639 0.05254411 21(1) 3(1) 2923.093 2851.054 0.00277391 21(1) 4(1) 2794.543 2727.444 0.00120404 21(1) 5(1) 2491.693 2439.563 0.19131585 21(1) 6(1) 2488.379 2423.883 0.03245112 21(1) 7(1) 2403.311 2347.964 0.07360103 21(1) 8(1) 2320.343 2272.013 0.01772471 21(1) 9(1) 1997.684 1958.402 0.01099552 21(1) 10(1) 2329.846 2292.891 0.00530964 21(1) 11(1) 2256.895 2210.595 0.00428354 21(1) 12(1) 2088.992 2051.716 0.00140756 21(1) 13(1) 1691.331 1655.364 0.00047574 21(1) 14(1) 2294.862 2249.001 0.00000000 21(1) 15(1) 2074.381 2034.301 0.00000000 21(1) 16(1) 1689.465 1650.447 0.00000000 21(1) 17(1) 4494.751 4333.522 0.00011954 21(1) 18(1) 4477.614 4312.570 0.14888341 21(1) 19(1) 2916.712 2837.681 0.00756709 21(1) 20(1) 2759.706 2697.408 0.00982286 22(1) 1(1) 4279.030 4123.047 0.00527098 22(1) 2(1) 4253.607 4105.291 0.78966883 22(1) 3(1) 2694.755 2627.065 0.08061131 22(1) 4(1) 2566.205 2508.324 0.00843494 22(1) 5(1) 2263.355 2219.390 0.08961378 22(1) 6(1) 2260.041 2207.737 0.14651839 22(1) 7(1) 2174.973 2126.199 0.03726595 22(1) 8(1) 2092.005 2047.013 0.02764050 22(1) 9(1) 1769.347 1738.209 0.07102952 22(1) 10(1) 2101.509 2069.551 0.04651927 22(1) 11(1) 2028.558 1988.094 0.03693463 22(1) 12(1) 1860.654 1826.598 0.01513722 22(1) 13(1) 1462.994 1429.916 0.00663016 22(1) 14(1) 2066.525 2025.345 0.00000000 22(1) 15(1) 1846.044 1809.633 0.00000000 22(1) 16(1) 1461.127 1427.106 0.00000000 22(1) 17(1) 4266.414 4110.255 0.06436023 22(1) 18(1) 4249.277 4092.273 0.01079429 22(1) 19(1) 2688.374 2614.333 0.04943612 22(1) 20(1) 2531.369 2475.924 0.10510485 22(1) 21(1) 2400.755 2348.947 0.00030794 23(1) 1(1) 4255.567 4106.581 0.10976913 23(1) 2(1) 4230.144 4088.134 0.32678438 23(1) 3(1) 2671.293 2610.161 0.00603342 23(1) 4(1) 2542.743 2489.214 0.01610297 23(1) 5(1) 2239.893 2200.192 0.00012103 23(1) 6(1) 2236.578 2187.486 0.18728949 23(1) 7(1) 2151.510 2107.552 0.03425809 23(1) 8(1) 2068.542 2029.337 0.00005701 23(1) 9(1) 1745.884 1719.357 0.02517167 23(1) 10(1) 2078.046 2051.642 0.07310197 23(1) 11(1) 2005.095 1968.941 0.00804623 23(1) 12(1) 1837.191 1810.424 0.03274593 23(1) 13(1) 1439.531 1414.563 0.00051385 23(1) 14(1) 2043.062 2007.419 0.00000000 23(1) 15(1) 1822.581 1792.016 0.00000000 23(1) 16(1) 1437.664 1409.609 0.00000000 23(1) 17(1) 4242.951 4093.280 0.58528846 23(1) 18(1) 4225.814 4075.186 0.05960726 23(1) 19(1) 2664.911 2598.123 0.00001915 23(1) 20(1) 2507.906 2459.366 0.00260585 23(1) 21(1) 2377.292 2330.041 0.00049989 23(1) 22(1) 2148.954 2108.331 0.00571131 24(1) 1(1) 3830.259 3692.480 0.05460902 24(1) 2(1) 3804.837 3673.057 0.00784944 24(1) 3(1) 2245.985 2194.680 0.00225163 24(1) 4(1) 2117.435 2074.487 0.00074274 24(1) 5(1) 1814.585 1785.341 0.03351198 24(1) 6(1) 1811.271 1773.492 0.02170065 24(1) 7(1) 1726.203 1692.223 0.05174767 24(1) 8(1) 1643.235 1615.283 0.01904394 24(1) 9(1) 1320.577 1306.111 0.40048345 24(1) 10(1) 1652.739 1637.590 0.00063190 24(1) 11(1) 1579.788 1554.066 0.00063515 24(1) 12(1) 1411.884 1395.442 0.00005944 24(1) 13(1) 1014.224 1000.390 0.09375909 24(1) 14(1) 1617.755 1591.916 0.00000000 24(1) 15(1) 1397.273 1377.415 0.00000000 24(1) 16(1) 1012.357 993.124 0.00000000 24(1) 17(1) 3817.644 3679.069 0.05253526 24(1) 18(1) 3800.507 3660.328 0.01817426 24(1) 19(1) 2239.604 2184.113 0.00843500 24(1) 20(1) 2082.598 2043.773 0.01094289 24(1) 21(1) 1951.985 1913.867 0.00000949 24(1) 22(1) 1723.647 1692.586 0.04421268 24(1) 23(1) 1700.184 1673.857 0.17492834 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) 3192.821 3052.690 9.45141356 12.11948356 2(1) 3167.399 3039.020 0.10884496 0.00395631 3(1) 1608.547 1567.541 11.23308906 12.43433400 4(1) 1479.997 1446.761 2.47604483 2.04724869 5(1) 1177.147 1158.373 0.00095812 0.17393428 6(1) 1173.833 1143.124 0.06832732 0.27154753 7(1) 1088.764 1064.359 41.46919255 37.83054444 8(1) 1005.797 984.964 30.89372451 37.53925291 9(1) 683.138 674.990 16.89151016 19.71365495 10(1) 1015.300 1006.676 0.00000000 0.00000000 11(1) 942.349 924.568 0.00000000 0.00000000 12(1) 774.445 766.356 0.00000000 0.00000000 13(1) 376.785 369.876 0.00000000 0.00000000 14(1) 980.316 963.170 0.12340712 0.09472754 15(1) 759.835 747.955 226.85380259 228.65426420 16(1) 374.918 366.260 94.13792954 93.57698549 17(1) 3180.205 3073.368 20.83537949 36.59416695 18(1) 3163.068 3040.018 8.73940837 0.52014544 19(1) 1602.165 1557.898 9.23157272 9.85382806 20(1) 1445.160 1415.285 46.25929201 44.70958662 21(1) 1314.546 1285.877 7.81485934 6.04267487 22(1) 1086.209 1063.342 5.63367167 5.69458754 23(1) 1062.746 1045.181 2.12002750 1.79931325 24(1) 637.438 629.592 0.28013201 0.43497211 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6385.642 6112.890 0.00111974 2(2) 6334.797 5974.395 0.30452379 3(2) 3217.093 3141.404 2.64148161 4(2) 2959.993 2882.469 0.14206470 5(2) 2354.294 2312.550 0.63102180 6(2) 2347.665 2286.126 1.67905673 7(2) 2177.529 2125.772 0.14946667 8(2) 2011.593 1964.948 0.22847690 9(2) 1366.276 1350.307 0.04917745 10(2) 2030.601 2018.337 2.53226233 11(2) 1884.699 1847.884 0.73533624 12(2) 1548.891 1534.584 0.13584055 13(2) 753.571 740.499 0.09292859 14(2) 1960.632 1926.205 0.57667479 15(2) 1519.670 1495.262 1.70302303 16(2) 749.837 733.262 0.99588307 17(2) 6360.410 6055.266 0.24448202 18(2) 6326.137 6074.167 0.00086645 19(2) 3204.331 3111.698 0.03182134 20(2) 2890.320 2825.441 0.00366402 21(2) 2629.092 2567.226 0.00000220 22(2) 2172.417 2125.219 0.14666987 23(2) 2125.492 2089.609 0.22136733 24(2) 1274.877 1259.724 0.01616163 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6360.220 6089.582 0.09578253 3(1) 1(1) 4801.368 4630.354 0.10971371 3(1) 2(1) 4775.945 4608.928 0.00030374 4(1) 1(1) 4672.818 4509.399 0.00289272 4(1) 2(1) 4647.395 4496.901 0.07868422 4(1) 3(1) 3088.543 3011.355 0.01059881 5(1) 1(1) 4369.968 4215.206 0.00153987 5(1) 2(1) 4344.545 4198.298 0.00459512 5(1) 3(1) 2785.694 2718.785 0.01617702 5(1) 4(1) 2657.144 2601.113 0.26123836 6(1) 1(1) 4366.654 4206.920 0.00079768 6(1) 2(1) 4341.231 4189.586 0.00902013 6(1) 3(1) 2782.379 2703.987 0.01453650 6(1) 4(1) 2653.829 2588.532 0.08606546 6(1) 5(1) 2350.979 2300.791 0.12537392 7(1) 1(1) 4281.585 4126.106 0.04205780 7(1) 2(1) 4256.163 4104.947 0.03001992 7(1) 3(1) 2697.311 2622.099 0.01955804 7(1) 4(1) 2568.761 2505.983 0.01796138 7(1) 5(1) 2265.911 2218.799 0.15488915 7(1) 6(1) 2262.597 2207.443 0.14511717 8(1) 1(1) 4198.618 4048.729 0.03049229 8(1) 2(1) 4173.195 4028.427 0.00345336 8(1) 3(1) 2614.343 2551.667 0.04714060 8(1) 4(1) 2485.793 2426.335 0.01305526 8(1) 5(1) 2182.943 2141.867 0.15379541 8(1) 6(1) 2179.629 2128.317 0.23358576 8(1) 7(1) 2094.561 2046.330 0.21382289 9(1) 1(1) 3875.959 3737.905 0.16207550 9(1) 2(1) 3850.537 3718.926 0.00139974 9(1) 3(1) 2291.685 2240.278 0.00024219 9(1) 4(1) 2163.135 2120.055 0.00326532 9(1) 5(1) 1860.285 1830.639 0.15608924 9(1) 6(1) 1856.971 1818.293 0.01831232 9(1) 7(1) 1771.903 1738.368 0.00263014 9(1) 8(1) 1688.935 1660.201 0.05007138 10(1) 1(1) 4208.121 4063.165 0.00000000 10(1) 2(1) 4182.699 4047.211 0.00000000 10(1) 3(1) 2623.847 2572.027 0.00000000 10(1) 4(1) 2495.297 2453.957 0.00000000 10(1) 5(1) 2192.447 2161.557 0.00000000 10(1) 6(1) 2189.133 2151.577 0.00000000 10(1) 7(1) 2104.065 2069.169 0.00000000 10(1) 8(1) 2021.097 1991.510 0.00000000 10(1) 9(1) 1698.439 1681.310 0.00000000 11(1) 1(1) 4135.170 3984.413 0.00000000 11(1) 2(1) 4109.748 3963.780 0.00000000 11(1) 3(1) 2550.896 2490.089 0.00000000 11(1) 4(1) 2422.346 2372.634 0.00000000 11(1) 5(1) 2119.496 2079.378 0.00000000 11(1) 6(1) 2116.182 2065.959 0.00000000 11(1) 7(1) 2031.114 1987.676 0.00000000 11(1) 8(1) 1948.146 1910.304 0.00000000 11(1) 9(1) 1625.487 1599.125 0.00000000 11(1) 10(1) 1957.650 1930.644 1.77160037 12(1) 1(1) 3967.266 3828.922 0.00000000 12(1) 2(1) 3941.844 3809.199 0.00000000 12(1) 3(1) 2382.992 2332.005 0.00000000 12(1) 4(1) 2254.442 2211.442 0.00000000 12(1) 5(1) 1951.592 1922.683 0.00000000 12(1) 6(1) 1948.278 1909.758 0.00000000 12(1) 7(1) 1863.210 1826.152 0.00000000 12(1) 8(1) 1780.242 1749.643 0.00000000 12(1) 9(1) 1457.584 1440.910 0.00000000 12(1) 10(1) 1789.746 1775.593 0.53755912 12(1) 11(1) 1716.795 1691.113 0.02495477 13(1) 1(1) 3569.606 3433.168 0.00000000 13(1) 2(1) 3544.184 3413.856 0.00000000 13(1) 3(1) 1985.332 1935.684 0.00000000 13(1) 4(1) 1856.782 1816.201 0.00000000 13(1) 5(1) 1553.932 1526.298 0.00000000 13(1) 6(1) 1550.618 1514.459 0.00000000 13(1) 7(1) 1465.550 1430.310 0.00000000 13(1) 8(1) 1382.582 1355.363 0.00000000 13(1) 9(1) 1059.924 1043.889 0.00000000 13(1) 10(1) 1392.086 1374.966 0.54383718 13(1) 11(1) 1319.135 1293.354 0.00416843 13(1) 12(1) 1151.231 1135.770 0.16946130 14(1) 1(1) 4173.137 4023.138 0.00057040 14(1) 2(1) 4147.715 4001.364 0.00873201 14(1) 3(1) 2588.863 2529.902 0.07565008 14(1) 4(1) 2460.313 2409.728 0.00251554 14(1) 5(1) 2157.463 2118.409 0.07969882 14(1) 6(1) 2154.149 2107.799 0.14786919 14(1) 7(1) 2069.081 2026.769 0.01254528 14(1) 8(1) 1986.113 1947.561 0.00057222 14(1) 9(1) 1663.454 1637.844 0.00501648 14(1) 10(1) 1995.617 1970.788 4.95583354 14(1) 11(1) 1922.665 1884.256 2.38506666 14(1) 12(1) 1754.762 1729.660 0.27508010 14(1) 13(1) 1357.101 1330.853 0.79005039 15(1) 1(1) 3952.656 3805.822 0.00030941 15(1) 2(1) 3927.234 3789.352 0.00000406 15(1) 3(1) 2368.382 2314.851 0.00021392 15(1) 4(1) 2239.832 2194.569 0.00128038 15(1) 5(1) 1936.982 1905.140 0.00593492 15(1) 6(1) 1933.668 1897.075 0.04133295 15(1) 7(1) 1848.599 1811.513 0.10349627 15(1) 8(1) 1765.632 1733.220 0.08354250 15(1) 9(1) 1442.973 1422.939 0.00209980 15(1) 10(1) 1775.135 1752.813 0.19325032 15(1) 11(1) 1702.184 1671.030 2.64833476 15(1) 12(1) 1534.280 1513.880 0.08884021 15(1) 13(1) 1136.620 1119.569 1.17114767 15(1) 14(1) 1740.151 1709.799 1.52114517 16(1) 1(1) 3567.739 3429.605 0.00005264 16(1) 2(1) 3542.317 3410.384 0.05593020 16(1) 3(1) 1983.465 1932.386 0.21578384 16(1) 4(1) 1854.915 1812.351 0.02679221 16(1) 5(1) 1552.065 1521.229 0.04325331 16(1) 6(1) 1548.751 1512.596 0.01926242 16(1) 7(1) 1463.683 1428.717 0.02765307 16(1) 8(1) 1380.715 1352.913 0.00036982 16(1) 9(1) 1058.057 1041.038 0.43779989 16(1) 10(1) 1390.219 1371.747 1.89630664 16(1) 11(1) 1317.268 1289.466 0.01642063 16(1) 12(1) 1149.364 1134.445 0.67469985 16(1) 13(1) 751.704 736.162 0.09095228 16(1) 14(1) 1355.235 1328.184 0.29155742 16(1) 15(1) 1134.753 1110.080 0.13352334 17(1) 1(1) 6373.026 6037.477 0.27396406 17(1) 2(1) 6347.604 6057.105 0.10785398 17(1) 3(1) 4788.752 4613.839 0.04248415 17(1) 4(1) 4660.202 4499.774 0.03430690 17(1) 5(1) 4357.352 4202.339 0.00804367 17(1) 6(1) 4354.038 4193.704 0.02724133 17(1) 7(1) 4268.970 4112.211 0.12220314 17(1) 8(1) 4186.002 4034.957 0.08831904 17(1) 9(1) 3863.343 3724.389 0.01724618 17(1) 10(1) 4195.506 4050.635 0.00239072 17(1) 11(1) 4122.555 3970.604 0.00258826 17(1) 12(1) 3954.651 3815.307 0.00016271 17(1) 13(1) 3556.991 3419.692 0.01598753 17(1) 14(1) 4160.521 4009.111 0.00000000 17(1) 15(1) 3940.040 3793.192 0.00000000 17(1) 16(1) 3555.124 3416.178 0.00000000 18(1) 1(1) 6355.889 6057.776 0.01664287 18(1) 2(1) 6330.467 5998.848 1.39640350 18(1) 3(1) 4771.615 4599.766 0.66611092 18(1) 4(1) 4643.065 4473.708 0.00407670 18(1) 5(1) 4340.215 4184.795 0.01330171 18(1) 6(1) 4336.901 4176.075 0.25786080 18(1) 7(1) 4251.833 4092.743 0.06395786 18(1) 8(1) 4168.865 4015.943 0.02738861 18(1) 9(1) 3846.207 3706.023 0.21828739 18(1) 10(1) 4178.369 4033.600 0.00181318 18(1) 11(1) 4105.418 3951.452 0.00105653 18(1) 12(1) 3937.514 3796.507 0.00058115 18(1) 13(1) 3539.854 3401.129 0.00859817 18(1) 14(1) 4143.385 3989.437 0.00000000 18(1) 15(1) 3922.903 3776.002 0.00000000 18(1) 16(1) 3537.987 3397.651 0.00000000 18(1) 17(1) 6343.274 6034.849 0.39219857 19(1) 1(1) 4794.986 4620.721 0.03483512 19(1) 2(1) 4769.564 4606.551 0.27575351 19(1) 3(1) 3210.712 3129.502 0.23283254 19(1) 4(1) 3082.162 2971.794 4.93090658 19(1) 5(1) 2779.312 2709.485 0.01061030 19(1) 6(1) 2775.998 2695.984 0.19484966 19(1) 7(1) 2690.930 2619.045 0.04578635 19(1) 8(1) 2607.962 2538.332 0.03177329 19(1) 9(1) 2285.304 2229.878 0.00064190 19(1) 10(1) 2617.466 2563.218 0.01872636 19(1) 11(1) 2544.515 2481.197 0.00052766 19(1) 12(1) 2376.611 2322.054 0.00912487 19(1) 13(1) 1978.951 1926.498 0.08698084 19(1) 14(1) 2582.482 2519.015 0.00000000 19(1) 15(1) 2362.000 2305.147 0.00000000 19(1) 16(1) 1977.084 1922.444 0.00000000 19(1) 17(1) 4782.371 4611.884 0.21200442 19(1) 18(1) 4765.234 4585.274 0.12562825 20(1) 1(1) 4637.981 4477.863 0.07175980 20(1) 2(1) 4612.559 4461.608 0.18085950 20(1) 3(1) 3053.707 2957.763 0.40019200 20(1) 4(1) 2925.157 2858.098 0.08855710 20(1) 5(1) 2622.307 2566.818 0.05400468 20(1) 6(1) 2618.992 2553.923 0.06047890 20(1) 7(1) 2533.924 2477.139 0.27646880 20(1) 8(1) 2450.957 2400.640 0.00090923 20(1) 9(1) 2128.298 2089.188 0.03084278 20(1) 10(1) 2460.460 2422.950 0.02394285 20(1) 11(1) 2387.509 2339.705 0.05273888 20(1) 12(1) 2219.605 2181.121 0.00888809 20(1) 13(1) 1821.945 1784.951 0.00530221 20(1) 14(1) 2425.476 2378.862 0.00000000 20(1) 15(1) 2204.995 2163.629 0.00000000 20(1) 16(1) 1820.078 1781.507 0.00000000 20(1) 17(1) 4625.365 4457.772 0.00812204 20(1) 18(1) 4608.228 4448.231 0.00083034 20(1) 19(1) 3047.325 2960.922 0.38897117 21(1) 1(1) 4507.367 4348.149 0.00054644 21(1) 2(1) 4481.945 4324.639 0.04847096 21(1) 3(1) 2923.093 2851.054 0.00388145 21(1) 4(1) 2794.543 2727.444 0.00176113 21(1) 5(1) 2491.693 2439.563 0.31285725 21(1) 6(1) 2488.379 2423.883 0.05341034 21(1) 7(1) 2403.311 2347.964 0.12505467 21(1) 8(1) 2320.343 2272.013 0.03112259 21(1) 9(1) 1997.684 1958.402 0.02239862 21(1) 10(1) 2329.846 2292.891 0.00923824 21(1) 11(1) 2256.895 2210.595 0.00773039 21(1) 12(1) 2088.992 2051.716 0.00273689 21(1) 13(1) 1691.331 1655.364 0.00114653 21(1) 14(1) 2294.862 2249.001 0.00000000 21(1) 15(1) 2074.381 2034.301 0.00000000 21(1) 16(1) 1689.465 1650.447 0.00000000 21(1) 17(1) 4494.751 4333.522 0.00011005 21(1) 18(1) 4477.614 4312.570 0.13772650 21(1) 19(1) 2916.712 2837.681 0.01063831 21(1) 20(1) 2759.706 2697.408 0.01452777 22(1) 1(1) 4279.030 4123.047 0.00510012 22(1) 2(1) 4253.607 4105.291 0.76737641 22(1) 3(1) 2694.755 2627.065 0.12241441 22(1) 4(1) 2566.205 2508.324 0.01341547 22(1) 5(1) 2263.355 2219.390 0.16108257 22(1) 6(1) 2260.041 2207.737 0.26475995 22(1) 7(1) 2174.973 2126.199 0.06992230 22(1) 8(1) 2092.005 2047.013 0.05386823 22(1) 9(1) 1769.347 1738.209 0.16302125 22(1) 10(1) 2101.509 2069.551 0.08967352 22(1) 11(1) 2028.558 1988.094 0.07411469 22(1) 12(1) 1860.654 1826.598 0.03306059 22(1) 13(1) 1462.994 1429.916 0.01849784 22(1) 14(1) 2066.525 2025.345 0.00000000 22(1) 15(1) 1846.044 1809.633 0.00000000 22(1) 16(1) 1461.127 1427.106 0.00000000 22(1) 17(1) 4266.414 4110.255 0.06246780 22(1) 18(1) 4249.277 4092.273 0.01052293 22(1) 19(1) 2688.374 2614.333 0.07543811 22(1) 20(1) 2531.369 2475.924 0.16935299 22(1) 21(1) 2400.755 2348.947 0.00052300 23(1) 1(1) 4255.567 4106.581 0.10663683 23(1) 2(1) 4230.144 4088.134 0.31889197 23(1) 3(1) 2671.293 2610.161 0.00922154 23(1) 4(1) 2542.743 2489.214 0.02580781 23(1) 5(1) 2239.893 2200.192 0.00021946 23(1) 6(1) 2236.578 2187.486 0.34156673 23(1) 7(1) 2151.510 2107.552 0.06484736 23(1) 8(1) 2068.542 2029.337 0.00011207 23(1) 9(1) 1745.884 1719.357 0.05840544 23(1) 10(1) 2078.046 2051.642 0.14214610 23(1) 11(1) 2005.095 1968.941 0.01630299 23(1) 12(1) 1837.191 1810.424 0.07215799 23(1) 13(1) 1439.531 1414.563 0.00144919 23(1) 14(1) 2043.062 2007.419 0.00000000 23(1) 15(1) 1822.581 1792.016 0.00000000 23(1) 16(1) 1437.664 1409.609 0.00000000 23(1) 17(1) 4242.951 4093.280 0.57043461 23(1) 18(1) 4225.814 4075.186 0.05835245 23(1) 19(1) 2664.911 2598.123 0.00002940 23(1) 20(1) 2507.906 2459.366 0.00422702 23(1) 21(1) 2377.292 2330.041 0.00085590 23(1) 22(1) 2148.954 2108.331 0.01080699 24(1) 1(1) 3830.259 3692.480 0.05900021 24(1) 2(1) 3804.837 3673.057 0.00852547 24(1) 3(1) 2245.985 2194.680 0.00409293 24(1) 4(1) 2117.435 2074.487 0.00142834 24(1) 5(1) 1814.585 1785.341 0.07488354 24(1) 6(1) 1811.271 1773.492 0.04881475 24(1) 7(1) 1726.203 1692.223 0.12199461 24(1) 8(1) 1643.235 1615.283 0.04703441 24(1) 9(1) 1320.577 1306.111 1.22324018 24(1) 10(1) 1652.739 1637.590 0.00153940 24(1) 11(1) 1579.788 1554.066 0.00163048 24(1) 12(1) 1411.884 1395.442 0.00016993 24(1) 13(1) 1014.224 1000.390 0.37389658 24(1) 14(1) 1617.755 1591.916 0.00000000 24(1) 15(1) 1397.273 1377.415 0.00000000 24(1) 16(1) 1012.357 993.124 0.00000000 24(1) 17(1) 3817.644 3679.069 0.05696660 24(1) 18(1) 3800.507 3660.328 0.01980816 24(1) 19(1) 2239.604 2184.113 0.01540698 24(1) 20(1) 2082.598 2043.773 0.02136027 24(1) 21(1) 1951.985 1913.867 0.00001978 24(1) 22(1) 1723.647 1692.586 0.10420860 24(1) 23(1) 1700.184 1673.857 0.41691666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000314 RMS 0.000000120 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 --- 0.01583 0.01593 0.02605 0.02873 0.03421 Eigenvalues --- 0.03464 0.03634 0.10487 0.11778 0.12589 Eigenvalues --- 0.12955 0.19759 0.21358 0.24678 0.27336 Eigenvalues --- 0.35145 0.35442 0.35692 0.35807 0.40971 Eigenvalues --- 0.42339 0.48843 0.48994 0.53569 Angle between quadratic step and forces= 21.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.87D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60447 -0.00000 0.00000 -0.00000 -0.00000 2.60447 R2 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R3 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R4 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R5 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R6 2.51525 0.00000 0.00000 0.00000 0.00000 2.51525 R7 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R8 2.51640 -0.00000 0.00000 -0.00000 -0.00000 2.51640 R9 2.51525 0.00000 0.00000 0.00000 0.00000 2.51525 R10 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 A2 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A3 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A4 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 A5 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.15733 -0.00000 0.00000 -0.00000 -0.00000 2.15733 A8 2.11822 0.00000 0.00000 0.00000 0.00000 2.11822 A9 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 A10 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A11 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A12 2.15733 -0.00000 0.00000 -0.00000 -0.00000 2.15733 A13 2.11822 0.00000 0.00000 0.00000 0.00000 2.11822 A14 2.00763 -0.00000 0.00000 -0.00000 -0.00000 2.00763 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.116308D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3782 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3936 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3936 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.331 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3316 -DE/DX = 0.0 ! ! R9 R(5,6) 1.331 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.9349 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.2164 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9349 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.2164 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.8487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6061 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.3651 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.0288 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.459 -DE/DX = 0.0 ! ! A11 A(4,5,6) 119.459 -DE/DX = 0.0 ! ! A12 A(1,6,5) 123.6061 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.3651 -DE/DX = 0.0 ! ! A14 A(5,6,7) 115.0288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 180.0 -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 0.169677D+01 0.431276D+01 0.143858D+02 x -0.169677D+01 -0.431276D+01 -0.143858D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.573426D+02 0.849730D+01 0.945452D+01 aniso 0.324810D+02 0.481319D+01 0.535540D+01 xx 0.662803D+02 0.982173D+01 0.109281D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.357927D+02 0.530394D+01 0.590143D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.699547D+02 0.103662D+02 0.115340D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00559484 0.00000000 -0.00840673 6 2.61006201 -0.00000000 -0.00840673 6 3.80303133 -0.00000000 -2.35633043 7 2.56603025 -0.00000000 -4.54638126 7 0.04962661 0.00000000 -4.54638126 6 -1.18737447 0.00000000 -2.35633043 1 -3.23065762 0.00000000 -2.51463492 1 5.84631448 -0.00000000 -2.51463492 1 3.70120638 -0.00000000 1.72320508 1 -1.08554953 0.00000000 1.72320508 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169677D+01 0.431276D+01 0.143858D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169677D+01 0.431276D+01 0.143858D+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 0.573426D+02 0.849730D+01 0.945452D+01 aniso 0.324810D+02 0.481319D+01 0.535540D+01 xx 0.699547D+02 0.103662D+02 0.115340D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.357927D+02 0.530394D+01 0.590143D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.662803D+02 0.982173D+01 0.109281D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-2-34\Freq\RB3LYP\6-311+G(2d,p)\C4H4N2\BESSELMAN\07-Ju n-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C4H4N2 pyridazine ultra-anharm\\0,1\C,0.0044486482,0.,0 .0029606629\C,0.0044486482,0.,1.3811853365\C,1.2469163632,0.,2.0124775 117\N,2.4058413541,0.,1.3578847305\N,2.4058413541,0.,0.0262612689\C,1. 2469163632,0.,-0.6283315123\H,1.3306874938,0.,-1.7095903888\H,1.330687 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FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 20 hours 54 minutes 48.1 seconds. Elapsed time: 0 days 1 hours 46 minutes 17.2 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 07:38:11 2020.