Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/624959/Gau-174075.inp" -scrdir="/scratch/webmo-5066/624959/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 174076. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jun-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=36gb ---------------------------------------------------------------------- #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; ---------------------------- C4H6O2N2 B3LYP/6-311+G(2d,p) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 N 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 H 3 B7 4 A6 5 D5 0 O 2 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54122 B2 1.37891 B3 1.41272 B4 1.21224 B5 1.37579 B6 1.00974 B7 1.01097 B8 1.21212 B9 1.52866 B10 1.09378 B11 1.09482 B12 1.09416 B13 1.10028 A1 105.68182 A2 113.50969 A3 126.0524 A4 128.65368 A5 118.77715 A6 122.11336 A7 127.55751 A8 112.15656 A9 109.34813 A10 110.81401 A11 110.58965 A12 107.25803 D1 -1.89019 D2 177.47716 D3 -179.40165 D4 -16.08188 D5 -5.2209 D6 177.85764 D7 128.57283 D8 57.68809 D9 177.48989 D10 -62.11026 D11 -111.02199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5412 estimate D2E/DX2 ! ! R2 R(1,6) 1.4589 estimate D2E/DX2 ! ! R3 R(1,10) 1.5287 estimate D2E/DX2 ! ! R4 R(1,14) 1.1003 estimate D2E/DX2 ! ! R5 R(2,3) 1.3789 estimate D2E/DX2 ! ! R6 R(2,9) 1.2121 estimate D2E/DX2 ! ! R7 R(3,4) 1.4127 estimate D2E/DX2 ! ! R8 R(3,8) 1.011 estimate D2E/DX2 ! ! R9 R(4,5) 1.2122 estimate D2E/DX2 ! ! R10 R(4,6) 1.3758 estimate D2E/DX2 ! ! R11 R(6,7) 1.0097 estimate D2E/DX2 ! ! R12 R(10,11) 1.0938 estimate D2E/DX2 ! ! R13 R(10,12) 1.0948 estimate D2E/DX2 ! ! R14 R(10,13) 1.0942 estimate D2E/DX2 ! ! A1 A(2,1,6) 101.7186 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.1566 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.258 estimate D2E/DX2 ! ! A4 A(6,1,10) 114.5971 estimate D2E/DX2 ! ! A5 A(6,1,14) 111.0716 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.618 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.6818 estimate D2E/DX2 ! ! A8 A(1,2,9) 126.7601 estimate D2E/DX2 ! ! A9 A(3,2,9) 127.5575 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.5097 estimate D2E/DX2 ! ! A11 A(2,3,8) 124.3172 estimate D2E/DX2 ! ! A12 A(4,3,8) 122.1134 estimate D2E/DX2 ! ! A13 A(3,4,5) 126.0524 estimate D2E/DX2 ! ! A14 A(3,4,6) 105.2919 estimate D2E/DX2 ! ! A15 A(5,4,6) 128.6537 estimate D2E/DX2 ! ! A16 A(1,6,4) 113.2014 estimate D2E/DX2 ! ! A17 A(1,6,7) 123.6095 estimate D2E/DX2 ! ! A18 A(4,6,7) 118.7772 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.3481 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.814 estimate D2E/DX2 ! ! A21 A(1,10,13) 110.5897 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.6994 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.8094 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.5318 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 5.6536 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -174.0969 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 128.5728 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -51.1777 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -111.022 estimate D2E/DX2 ! ! D6 D(14,1,2,9) 69.2275 estimate D2E/DX2 ! ! D7 D(2,1,6,4) -8.0093 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -164.0422 estimate D2E/DX2 ! ! D9 D(10,1,6,4) -129.2451 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 74.7219 estimate D2E/DX2 ! ! D11 D(14,1,6,4) 105.8584 estimate D2E/DX2 ! ! D12 D(14,1,6,7) -50.1746 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 57.6881 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 177.4899 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -62.1103 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 173.0031 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -67.1951 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 53.2048 estimate D2E/DX2 ! ! D19 D(14,1,10,11) -61.3384 estimate D2E/DX2 ! ! D20 D(14,1,10,12) 58.4634 estimate D2E/DX2 ! ! D21 D(14,1,10,13) 178.8632 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -1.8902 estimate D2E/DX2 ! ! D23 D(1,2,3,8) -179.1233 estimate D2E/DX2 ! ! D24 D(9,2,3,4) 177.8576 estimate D2E/DX2 ! ! D25 D(9,2,3,8) 0.6246 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 177.4772 estimate D2E/DX2 ! ! D27 D(2,3,4,6) -3.0073 estimate D2E/DX2 ! ! D28 D(8,3,4,5) -5.2209 estimate D2E/DX2 ! ! D29 D(8,3,4,6) 174.2947 estimate D2E/DX2 ! ! D30 D(3,4,6,1) 7.1238 estimate D2E/DX2 ! ! D31 D(3,4,6,7) 164.4196 estimate D2E/DX2 ! ! D32 D(5,4,6,1) -173.3777 estimate D2E/DX2 ! ! D33 D(5,4,6,7) -16.0819 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 1.541220 3 7 0 1.327582 0.000000 1.913931 4 6 0 2.220109 -0.042729 0.819698 5 8 0 3.430143 -0.008308 0.884249 6 7 0 1.421526 -0.140725 -0.296308 7 1 0 1.825491 0.051613 -1.201509 8 1 0 1.650659 -0.012777 2.871805 9 8 0 -0.971077 -0.004229 2.266632 10 6 0 -0.882751 -1.106880 -0.576517 11 1 0 -1.903628 -0.988098 -0.202282 12 1 0 -0.902029 -1.059169 -1.670126 13 1 0 -0.509842 -2.091227 -0.277892 14 1 0 -0.376929 0.980809 -0.326426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541220 0.000000 3 N 2.329293 1.378908 0.000000 4 C 2.366985 2.334803 1.412720 0.000000 5 O 3.542294 3.492501 2.341170 1.212243 0.000000 6 N 1.458883 2.327455 2.216706 1.375793 2.333622 7 H 2.186025 3.295093 3.155399 2.061529 2.632278 8 H 3.312417 2.120212 1.010972 2.129862 2.667764 9 O 2.465893 1.212118 2.325564 3.504107 4.613213 10 C 1.528661 2.547399 3.509001 3.565049 4.684203 11 H 2.154310 2.764043 3.986905 4.352399 5.530791 12 H 2.173664 3.499748 4.351835 4.120694 5.137787 13 H 2.170344 2.818215 3.543085 3.585203 4.605715 14 H 1.100280 2.142933 2.981031 3.017589 4.115567 6 7 8 9 10 6 N 0.000000 7 H 1.009738 0.000000 8 H 3.178964 4.077573 0.000000 9 O 3.508823 4.455548 2.690689 0.000000 10 C 2.514292 3.011195 4.416578 3.050760 0.000000 11 H 3.432714 3.998222 4.799398 2.816591 1.093777 12 H 2.851284 2.982080 5.314159 4.076239 1.094818 13 H 2.744992 3.301304 4.348369 3.323086 1.094157 14 H 2.119714 2.545551 3.914973 2.836769 2.162601 11 12 13 14 11 H 0.000000 12 H 1.778430 0.000000 13 H 1.779115 1.776870 0.000000 14 H 2.494557 2.498553 3.075293 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810420 -0.627346 0.434915 2 6 0 0.678007 0.871525 0.101433 3 7 0 -0.664622 1.084820 -0.129307 4 6 0 -1.445990 -0.088349 -0.034886 5 8 0 -2.650720 -0.154521 -0.152278 6 7 0 -0.548579 -1.103937 0.201846 7 1 0 -0.895433 -1.990441 0.538556 8 1 0 -1.064149 1.977466 -0.385483 9 8 0 1.574912 1.685259 0.050159 10 6 0 1.880031 -1.314517 -0.413926 11 1 0 2.839754 -0.811634 -0.264295 12 1 0 1.986613 -2.366182 -0.128850 13 1 0 1.618397 -1.266704 -1.475265 14 1 0 1.078886 -0.702466 1.499292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6099763 1.8550731 1.2921295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3670047919 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.61D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -416.169972152 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12753 -19.11547 -14.37878 -14.36289 -10.32720 Alpha occ. eigenvalues -- -10.30895 -10.25207 -10.19020 -1.09156 -1.06575 Alpha occ. eigenvalues -- -0.99440 -0.92301 -0.79384 -0.69435 -0.66523 Alpha occ. eigenvalues -- -0.62679 -0.54441 -0.52562 -0.51180 -0.47362 Alpha occ. eigenvalues -- -0.46423 -0.45132 -0.42278 -0.41928 -0.40365 Alpha occ. eigenvalues -- -0.39831 -0.31096 -0.30867 -0.28882 -0.28254 Alpha virt. eigenvalues -- -0.03467 -0.00949 0.00900 0.01626 0.02294 Alpha virt. eigenvalues -- 0.02937 0.04678 0.05045 0.05725 0.06158 Alpha virt. eigenvalues -- 0.06951 0.08590 0.09074 0.09341 0.10284 Alpha virt. eigenvalues -- 0.11601 0.12254 0.13616 0.14286 0.14382 Alpha virt. eigenvalues -- 0.15550 0.16330 0.17083 0.17805 0.19376 Alpha virt. eigenvalues -- 0.19975 0.20843 0.21264 0.22717 0.23517 Alpha virt. eigenvalues -- 0.24391 0.25677 0.25981 0.26430 0.27196 Alpha virt. eigenvalues -- 0.28587 0.29579 0.30454 0.31026 0.31298 Alpha virt. eigenvalues -- 0.31847 0.32287 0.33405 0.35563 0.38045 Alpha virt. eigenvalues -- 0.39797 0.40511 0.43793 0.45391 0.45893 Alpha virt. eigenvalues -- 0.48396 0.51178 0.53140 0.55295 0.55753 Alpha virt. eigenvalues -- 0.57338 0.59393 0.60952 0.61206 0.63212 Alpha virt. eigenvalues -- 0.63860 0.65025 0.66117 0.67359 0.69596 Alpha virt. eigenvalues -- 0.70988 0.71888 0.72168 0.75532 0.77021 Alpha virt. eigenvalues -- 0.78983 0.80751 0.83076 0.83488 0.84882 Alpha virt. eigenvalues -- 0.86423 0.91650 0.93152 0.94800 0.95896 Alpha virt. eigenvalues -- 1.00183 1.01460 1.02275 1.06266 1.07157 Alpha virt. eigenvalues -- 1.10387 1.10840 1.11367 1.12581 1.14886 Alpha virt. eigenvalues -- 1.15366 1.15614 1.19094 1.22001 1.23349 Alpha virt. eigenvalues -- 1.24849 1.26955 1.30171 1.30813 1.34216 Alpha virt. eigenvalues -- 1.36335 1.37705 1.40346 1.42184 1.45661 Alpha virt. eigenvalues -- 1.47302 1.50373 1.53871 1.59378 1.61764 Alpha virt. eigenvalues -- 1.64907 1.66487 1.70967 1.72622 1.73661 Alpha virt. eigenvalues -- 1.76203 1.81104 1.83961 1.85153 1.87280 Alpha virt. eigenvalues -- 1.89460 1.91491 1.93370 1.96791 1.98676 Alpha virt. eigenvalues -- 2.03459 2.08767 2.12723 2.17499 2.20131 Alpha virt. eigenvalues -- 2.22176 2.25260 2.27629 2.33996 2.36660 Alpha virt. eigenvalues -- 2.41478 2.44425 2.45736 2.55528 2.58283 Alpha virt. eigenvalues -- 2.61143 2.62734 2.65590 2.68339 2.72085 Alpha virt. eigenvalues -- 2.76030 2.78546 2.83082 2.84965 2.88849 Alpha virt. eigenvalues -- 2.90563 2.93400 3.05588 3.13999 3.21901 Alpha virt. eigenvalues -- 3.25898 3.26683 3.30551 3.32400 3.33046 Alpha virt. eigenvalues -- 3.38789 3.42074 3.44080 3.47134 3.48985 Alpha virt. eigenvalues -- 3.50570 3.52189 3.53063 3.57887 3.58754 Alpha virt. eigenvalues -- 3.63180 3.63488 3.66373 3.70593 3.74487 Alpha virt. eigenvalues -- 3.82410 3.88671 3.91756 3.99742 4.09658 Alpha virt. eigenvalues -- 4.20125 4.22074 4.25955 4.42738 4.83609 Alpha virt. eigenvalues -- 4.92987 4.93447 4.96393 4.98013 5.02260 Alpha virt. eigenvalues -- 5.02673 5.05758 5.07758 5.09261 5.11872 Alpha virt. eigenvalues -- 5.14833 5.27424 5.34700 5.37219 5.55619 Alpha virt. eigenvalues -- 5.63263 5.71017 6.07185 6.17629 6.80814 Alpha virt. eigenvalues -- 6.83137 6.84635 6.87008 7.06519 7.07886 Alpha virt. eigenvalues -- 7.22099 7.22982 7.27781 7.29236 23.88602 Alpha virt. eigenvalues -- 23.96683 24.01062 24.17913 35.57964 35.67431 Alpha virt. eigenvalues -- 50.02081 50.06076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359004 -0.123718 0.012744 -0.104616 0.021000 0.288881 2 C -0.123718 5.165379 0.338044 -0.034571 -0.003828 0.008100 3 N 0.012744 0.338044 6.413380 0.355096 -0.028722 -0.051908 4 C -0.104616 -0.034571 0.355096 4.538151 0.339640 0.434127 5 O 0.021000 -0.003828 -0.028722 0.339640 8.202845 -0.056393 6 N 0.288881 0.008100 -0.051908 0.434127 -0.056393 6.476396 7 H -0.062207 0.026059 0.002703 -0.041166 0.008993 0.394773 8 H 0.001942 -0.033414 0.382217 -0.039741 0.006944 0.009840 9 O 0.047263 0.312577 -0.049603 0.004319 0.000636 0.000035 10 C 0.037357 0.044132 -0.012562 -0.024557 0.003968 -0.053695 11 H -0.019384 -0.013545 -0.000607 0.001555 0.000024 0.006556 12 H -0.052009 0.014831 -0.000398 -0.001763 0.000028 -0.003664 13 H -0.026870 -0.007061 0.000798 -0.002225 -0.000149 -0.001608 14 H 0.484135 -0.068663 0.007078 -0.000089 0.001662 -0.071163 7 8 9 10 11 12 1 C -0.062207 0.001942 0.047263 0.037357 -0.019384 -0.052009 2 C 0.026059 -0.033414 0.312577 0.044132 -0.013545 0.014831 3 N 0.002703 0.382217 -0.049603 -0.012562 -0.000607 -0.000398 4 C -0.041166 -0.039741 0.004319 -0.024557 0.001555 -0.001763 5 O 0.008993 0.006944 0.000636 0.003968 0.000024 0.000028 6 N 0.394773 0.009840 0.000035 -0.053695 0.006556 -0.003664 7 H 0.421353 0.000049 -0.000337 0.001184 -0.000168 0.001745 8 H 0.000049 0.394858 0.010121 0.003607 -0.000056 0.000036 9 O -0.000337 0.010121 8.183635 -0.039885 0.001492 -0.000117 10 C 0.001184 0.003607 -0.039885 5.292600 0.405618 0.412911 11 H -0.000168 -0.000056 0.001492 0.405618 0.513932 -0.026252 12 H 0.001745 0.000036 -0.000117 0.412911 -0.026252 0.567280 13 H 0.000204 -0.000099 0.000075 0.410690 -0.024236 -0.029285 14 H -0.003397 -0.000311 -0.005057 -0.052614 -0.002535 -0.006613 13 14 1 C -0.026870 0.484135 2 C -0.007061 -0.068663 3 N 0.000798 0.007078 4 C -0.002225 -0.000089 5 O -0.000149 0.001662 6 N -0.001608 -0.071163 7 H 0.000204 -0.003397 8 H -0.000099 -0.000311 9 O 0.000075 -0.005057 10 C 0.410690 -0.052614 11 H -0.024236 -0.002535 12 H -0.029285 -0.006613 13 H 0.536061 0.006455 14 H 0.006455 0.592356 Mulliken charges: 1 1 C 0.136476 2 C 0.375678 3 N -0.368259 4 C 0.575838 5 O -0.496648 6 N -0.380278 7 H 0.250211 8 H 0.264008 9 O -0.465155 10 C -0.428754 11 H 0.157606 12 H 0.123270 13 H 0.137251 14 H 0.118756 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255232 2 C 0.375678 3 N -0.104251 4 C 0.575838 5 O -0.496648 6 N -0.130067 9 O -0.465155 10 C -0.010627 Electronic spatial extent (au): = 898.1608 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4026 Y= -2.2658 Z= 0.8227 Tot= 2.7889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1933 YY= -43.6751 ZZ= -45.2639 XY= -7.5645 XZ= -0.6365 YZ= -2.7291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4826 YY= 6.0357 ZZ= 4.4469 XY= -7.5645 XZ= -0.6365 YZ= -2.7291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7817 YYY= -6.0799 ZZZ= 1.0587 XYY= -17.9136 XXY= -5.5990 XXZ= 2.0724 XZZ= -0.4931 YZZ= 0.6670 YYZ= 1.6475 XYZ= 2.2714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.6116 YYYY= -347.8872 ZZZZ= -77.4857 XXXY= -17.0351 XXXZ= -5.5974 YYYX= -17.1128 YYYZ= -16.1257 ZZZX= 2.2120 ZZZY= -2.2578 XXYY= -182.5601 XXZZ= -127.3392 YYZZ= -74.8853 XXYZ= -4.2611 YYXZ= 0.5155 ZZXY= 1.8966 N-N= 3.763670047919D+02 E-N=-1.726139575239D+03 KE= 4.145123503931D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001983656 -0.000297753 0.000750599 2 6 -0.003726176 0.000163759 0.002294877 3 7 -0.000249465 -0.000471458 0.000468435 4 6 0.001900333 0.000116126 -0.001110849 5 8 -0.009288665 -0.000313174 -0.000061052 6 7 0.003636004 0.001210878 0.001019029 7 1 -0.000753509 -0.000421339 0.001799477 8 1 -0.000452312 0.000179164 -0.001571380 9 8 0.008806823 0.000336957 -0.005239643 10 6 -0.000080085 -0.000177189 0.000029328 11 1 0.001882317 -0.000295781 -0.000962430 12 1 0.000131629 0.000088855 0.002118686 13 1 -0.000728654 0.001741873 -0.000502768 14 1 0.000905415 -0.001860918 0.000967690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009288665 RMS 0.002493788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010192370 RMS 0.002019525 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 --- 0.00387 0.00726 0.00984 0.01505 0.01689 Eigenvalues --- 0.01734 0.01848 0.04441 0.05149 0.05602 Eigenvalues --- 0.05745 0.07152 0.13070 0.14855 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.20486 0.23459 Eigenvalues --- 0.24998 0.25000 0.27880 0.29547 0.33651 Eigenvalues --- 0.34262 0.34337 0.34380 0.34829 0.41620 Eigenvalues --- 0.45759 0.45810 0.46016 0.49173 0.98904 Eigenvalues --- 0.98962 RFO step: Lambda=-4.83838402D-04 EMin= 3.86819003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00794592 RMS(Int)= 0.00003817 Iteration 2 RMS(Cart)= 0.00004120 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91248 -0.00246 0.00000 -0.00773 -0.00773 2.90475 R2 2.75689 -0.00094 0.00000 -0.00192 -0.00193 2.75496 R3 2.88875 -0.00194 0.00000 -0.00655 -0.00655 2.88220 R4 2.07923 -0.00226 0.00000 -0.00669 -0.00669 2.07253 R5 2.60576 -0.00401 0.00000 -0.00830 -0.00830 2.59746 R6 2.29057 -0.01019 0.00000 -0.01029 -0.01029 2.28028 R7 2.66965 -0.00351 0.00000 -0.00875 -0.00874 2.66091 R8 1.91046 -0.00164 0.00000 -0.00357 -0.00357 1.90689 R9 2.29081 -0.00928 0.00000 -0.00938 -0.00938 2.28143 R10 2.59987 -0.00446 0.00000 -0.00919 -0.00918 2.59069 R11 1.90813 -0.00200 0.00000 -0.00433 -0.00433 1.90380 R12 2.06694 -0.00212 0.00000 -0.00615 -0.00615 2.06079 R13 2.06891 -0.00211 0.00000 -0.00616 -0.00616 2.06274 R14 2.06766 -0.00195 0.00000 -0.00568 -0.00568 2.06197 A1 1.77533 -0.00077 0.00000 -0.00187 -0.00189 1.77344 A2 1.95750 0.00079 0.00000 0.00441 0.00440 1.96190 A3 1.87201 -0.00019 0.00000 -0.00325 -0.00324 1.86876 A4 2.00010 0.00014 0.00000 -0.00009 -0.00006 2.00004 A5 1.93857 0.00003 0.00000 -0.00167 -0.00168 1.93688 A6 1.91320 -0.00004 0.00000 0.00199 0.00199 1.91519 A7 1.84450 0.00095 0.00000 0.00512 0.00511 1.84960 A8 2.21238 0.00075 0.00000 0.00236 0.00235 2.21473 A9 2.22630 -0.00170 0.00000 -0.00745 -0.00745 2.21884 A10 1.98112 -0.00102 0.00000 -0.00530 -0.00532 1.97580 A11 2.16974 0.00058 0.00000 0.00329 0.00327 2.17301 A12 2.13128 0.00045 0.00000 0.00251 0.00248 2.13376 A13 2.20003 -0.00144 0.00000 -0.00523 -0.00524 2.19479 A14 1.83769 0.00190 0.00000 0.00655 0.00655 1.84424 A15 2.24543 -0.00046 0.00000 -0.00130 -0.00130 2.24413 A16 1.97574 -0.00102 0.00000 -0.00300 -0.00302 1.97272 A17 2.15739 0.00056 0.00000 0.00263 0.00264 2.16004 A18 2.07305 0.00043 0.00000 0.00219 0.00219 2.07524 A19 1.90848 0.00034 0.00000 0.00226 0.00226 1.91074 A20 1.93407 -0.00039 0.00000 -0.00292 -0.00292 1.93115 A21 1.93015 0.00009 0.00000 0.00092 0.00091 1.93107 A22 1.89716 -0.00006 0.00000 -0.00106 -0.00106 1.89610 A23 1.89908 -0.00010 0.00000 0.00038 0.00038 1.89946 A24 1.89424 0.00012 0.00000 0.00043 0.00043 1.89466 D1 0.09867 -0.00024 0.00000 -0.01068 -0.01070 0.08797 D2 -3.03856 -0.00029 0.00000 -0.01831 -0.01834 -3.05690 D3 2.24402 -0.00015 0.00000 -0.00970 -0.00970 2.23432 D4 -0.89322 -0.00019 0.00000 -0.01732 -0.01734 -0.91056 D5 -1.93770 0.00015 0.00000 -0.00672 -0.00673 -1.94443 D6 1.20825 0.00010 0.00000 -0.01434 -0.01437 1.19388 D7 -0.13979 0.00039 0.00000 0.01083 0.01081 -0.12898 D8 -2.86308 0.00037 0.00000 0.00575 0.00574 -2.85733 D9 -2.25575 -0.00014 0.00000 0.00675 0.00673 -2.24902 D10 1.30414 -0.00015 0.00000 0.00167 0.00167 1.30581 D11 1.84758 -0.00022 0.00000 0.00550 0.00548 1.85306 D12 -0.87571 -0.00023 0.00000 0.00042 0.00041 -0.87530 D13 1.00685 0.00031 0.00000 0.01079 0.01080 1.01765 D14 3.09778 0.00022 0.00000 0.00910 0.00911 3.10689 D15 -1.08403 0.00017 0.00000 0.00832 0.00833 -1.07570 D16 3.01947 -0.00003 0.00000 0.01141 0.01141 3.03089 D17 -1.17278 -0.00013 0.00000 0.00972 0.00972 -1.16306 D18 0.92860 -0.00017 0.00000 0.00894 0.00894 0.93754 D19 -1.07056 0.00008 0.00000 0.01074 0.01074 -1.05982 D20 1.02038 -0.00002 0.00000 0.00905 0.00905 1.02942 D21 3.12175 -0.00006 0.00000 0.00827 0.00827 3.13002 D22 -0.03299 0.00012 0.00000 0.00819 0.00820 -0.02479 D23 -3.12629 -0.00006 0.00000 -0.00327 -0.00325 -3.12954 D24 3.10420 0.00017 0.00000 0.01593 0.01589 3.12009 D25 0.01090 -0.00000 0.00000 0.00447 0.00444 0.01534 D26 3.09756 -0.00011 0.00000 -0.00367 -0.00366 3.09390 D27 -0.05249 -0.00007 0.00000 -0.00217 -0.00215 -0.05464 D28 -0.09112 0.00007 0.00000 0.00753 0.00753 -0.08360 D29 3.04202 0.00011 0.00000 0.00904 0.00903 3.05105 D30 0.12433 -0.00016 0.00000 -0.00585 -0.00585 0.11848 D31 2.86966 -0.00009 0.00000 -0.00084 -0.00085 2.86881 D32 -3.02601 -0.00012 0.00000 -0.00432 -0.00431 -3.03032 D33 -0.28068 -0.00005 0.00000 0.00070 0.00069 -0.27999 Item Value Threshold Converged? Maximum Force 0.010192 0.000002 NO RMS Force 0.002020 0.000001 NO Maximum Displacement 0.028273 0.000006 NO RMS Displacement 0.007954 0.000004 NO Predicted change in Energy=-2.428732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002078 -0.001705 0.001442 2 6 0 0.003523 0.000657 1.538558 3 7 0 1.326308 -0.006699 1.912029 4 6 0 2.211570 -0.045802 0.817722 5 8 0 3.416591 -0.012748 0.883706 6 7 0 1.418576 -0.136160 -0.296933 7 1 0 1.822241 0.060030 -1.198882 8 1 0 1.650435 -0.017176 2.867584 9 8 0 -0.958810 0.010732 2.266479 10 6 0 -0.879269 -1.108217 -0.575091 11 1 0 -1.900306 -0.989795 -0.210814 12 1 0 -0.890346 -1.061768 -1.665603 13 1 0 -0.509127 -2.089227 -0.273060 14 1 0 -0.380054 0.976157 -0.320662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537128 0.000000 3 N 2.327010 1.374516 0.000000 4 C 2.359766 2.323195 1.408093 0.000000 5 O 3.530696 3.475348 2.329542 1.207279 0.000000 6 N 1.457863 2.321664 2.214675 1.370934 2.324049 7 H 2.184658 3.287072 3.150900 2.056567 2.623818 8 H 3.308444 2.116352 1.009085 2.125471 2.656143 9 O 2.458838 1.206671 2.312510 3.486173 4.588763 10 C 1.525196 2.544884 3.501953 3.552737 4.667178 11 H 2.150498 2.768729 3.985471 4.342411 5.515613 12 H 2.166054 3.492048 4.338914 4.101338 5.113621 13 H 2.165686 2.812896 3.532755 3.573175 4.589241 14 H 1.096737 2.134346 2.977010 3.009458 4.104016 6 7 8 9 10 6 N 0.000000 7 H 1.007446 0.000000 8 H 3.175229 4.070826 0.000000 9 O 3.499232 4.443580 2.677734 0.000000 10 C 2.510450 3.008666 4.409283 3.054979 0.000000 11 H 3.427986 3.991962 4.798987 2.832746 1.090522 12 H 2.839213 2.972269 5.300615 4.076299 1.091557 13 H 2.744282 3.303291 4.338288 3.325854 1.091150 14 H 2.114919 2.541783 3.908261 2.821401 2.158371 11 12 13 14 11 H 0.000000 12 H 1.772459 0.000000 13 H 1.774262 1.772055 0.000000 14 H 2.487609 2.494474 3.068470 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813783 -0.623145 0.432452 2 6 0 0.672059 0.870623 0.098783 3 7 0 -0.665736 1.080259 -0.137126 4 6 0 -1.437657 -0.092947 -0.034886 5 8 0 -2.637407 -0.160336 -0.151421 6 7 0 -0.544293 -1.103830 0.208986 7 1 0 -0.889177 -1.986450 0.551017 8 1 0 -1.068765 1.969607 -0.391840 9 8 0 1.556316 1.690617 0.056912 10 6 0 1.878111 -1.310190 -0.416898 11 1 0 2.838024 -0.814618 -0.267853 12 1 0 1.979256 -2.359244 -0.132725 13 1 0 1.616771 -1.260735 -1.475134 14 1 0 1.085049 -0.691857 1.492888 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6117575 1.8719243 1.3010278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4856586591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.58D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000327 -0.000065 -0.001640 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -416.170211350 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000651136 -0.000311444 0.000206359 2 6 -0.000933120 0.000798274 0.000817722 3 7 0.000247147 -0.000655893 -0.000533004 4 6 0.000437430 0.000107627 0.000049220 5 8 0.000099815 -0.000033542 -0.000094426 6 7 0.000636349 0.000251920 0.000045432 7 1 0.000023670 -0.000161490 0.000046512 8 1 -0.000015213 0.000185230 -0.000135591 9 8 0.000178094 -0.000217009 -0.000468599 10 6 0.000174929 0.000163461 0.000130300 11 1 -0.000081187 -0.000068970 -0.000121358 12 1 0.000003264 -0.000006749 -0.000029857 13 1 -0.000057920 -0.000028166 -0.000010696 14 1 -0.000062124 -0.000023249 0.000097987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933120 RMS 0.000334916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773204 RMS 0.000182687 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= -2.39D-04 DEPred=-2.43D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 1.6818D-01 1.8299D-01 Trust test= 9.85D-01 RLast= 6.10D-02 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00722 0.00983 0.01495 0.01687 Eigenvalues --- 0.01728 0.01846 0.04425 0.05123 0.05610 Eigenvalues --- 0.05729 0.07174 0.13050 0.14835 0.15949 Eigenvalues --- 0.15987 0.16000 0.16005 0.20509 0.24139 Eigenvalues --- 0.24999 0.25524 0.27887 0.29494 0.33499 Eigenvalues --- 0.34064 0.34296 0.34361 0.34985 0.42096 Eigenvalues --- 0.45395 0.45870 0.46141 0.49885 0.96628 Eigenvalues --- 0.99361 RFO step: Lambda=-1.92501721D-05 EMin= 3.84214959D-03 Quartic linear search produced a step of -0.01567. Iteration 1 RMS(Cart)= 0.00385848 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 -0.00007 0.00012 -0.00058 -0.00046 2.90429 R2 2.75496 0.00077 0.00003 0.00189 0.00192 2.75688 R3 2.88220 -0.00005 0.00010 -0.00054 -0.00044 2.88176 R4 2.07253 -0.00003 0.00010 -0.00045 -0.00034 2.07219 R5 2.59746 0.00053 0.00013 0.00069 0.00082 2.59828 R6 2.28028 -0.00043 0.00016 -0.00099 -0.00083 2.27945 R7 2.66091 0.00008 0.00014 -0.00029 -0.00016 2.66075 R8 1.90689 -0.00014 0.00006 -0.00049 -0.00043 1.90646 R9 2.28143 0.00009 0.00015 -0.00042 -0.00027 2.28115 R10 2.59069 -0.00018 0.00014 -0.00095 -0.00081 2.58988 R11 1.90380 -0.00006 0.00007 -0.00037 -0.00031 1.90349 R12 2.06079 0.00003 0.00010 -0.00026 -0.00016 2.06063 R13 2.06274 0.00003 0.00010 -0.00025 -0.00015 2.06259 R14 2.06197 0.00000 0.00009 -0.00031 -0.00022 2.06176 A1 1.77344 0.00004 0.00003 0.00043 0.00046 1.77389 A2 1.96190 0.00012 -0.00007 0.00156 0.00150 1.96340 A3 1.86876 -0.00008 0.00005 -0.00135 -0.00130 1.86747 A4 2.00004 -0.00009 0.00000 -0.00050 -0.00050 1.99954 A5 1.93688 0.00002 0.00003 0.00008 0.00011 1.93699 A6 1.91519 -0.00000 -0.00003 -0.00024 -0.00027 1.91492 A7 1.84960 -0.00036 -0.00008 -0.00104 -0.00115 1.84845 A8 2.21473 -0.00012 -0.00004 -0.00038 -0.00046 2.21428 A9 2.21884 0.00048 0.00012 0.00147 0.00155 2.22039 A10 1.97580 0.00048 0.00008 0.00189 0.00196 1.97776 A11 2.17301 -0.00021 -0.00005 -0.00062 -0.00068 2.17233 A12 2.13376 -0.00026 -0.00004 -0.00098 -0.00103 2.13273 A13 2.19479 0.00027 0.00008 0.00094 0.00103 2.19582 A14 1.84424 -0.00031 -0.00010 -0.00121 -0.00132 1.84292 A15 2.24413 0.00004 0.00002 0.00025 0.00027 2.24440 A16 1.97272 0.00016 0.00005 0.00074 0.00078 1.97349 A17 2.16004 -0.00001 -0.00004 0.00112 0.00107 2.16111 A18 2.07524 -0.00012 -0.00003 0.00075 0.00071 2.07595 A19 1.91074 0.00019 -0.00004 0.00142 0.00138 1.91212 A20 1.93115 -0.00005 0.00005 -0.00068 -0.00063 1.93052 A21 1.93107 0.00007 -0.00001 0.00054 0.00053 1.93159 A22 1.89610 -0.00009 0.00002 -0.00081 -0.00079 1.89531 A23 1.89946 -0.00009 -0.00001 -0.00019 -0.00020 1.89926 A24 1.89466 -0.00003 -0.00001 -0.00032 -0.00033 1.89434 D1 0.08797 -0.00014 0.00017 -0.01053 -0.01035 0.07762 D2 -3.05690 0.00005 0.00029 0.00430 0.00459 -3.05232 D3 2.23432 -0.00016 0.00015 -0.01005 -0.00989 2.22443 D4 -0.91056 0.00003 0.00027 0.00478 0.00504 -0.90551 D5 -1.94443 -0.00015 0.00011 -0.01030 -0.01018 -1.95461 D6 1.19388 0.00004 0.00023 0.00453 0.00475 1.19864 D7 -0.12898 0.00006 -0.00017 0.00687 0.00671 -0.12227 D8 -2.85733 -0.00000 -0.00009 -0.00010 -0.00018 -2.85752 D9 -2.24902 -0.00006 -0.00011 0.00494 0.00484 -2.24418 D10 1.30581 -0.00012 -0.00003 -0.00202 -0.00205 1.30376 D11 1.85306 -0.00000 -0.00009 0.00559 0.00551 1.85856 D12 -0.87530 -0.00006 -0.00001 -0.00138 -0.00139 -0.87669 D13 1.01765 0.00001 -0.00017 0.00608 0.00591 1.02356 D14 3.10689 -0.00001 -0.00014 0.00556 0.00542 3.11231 D15 -1.07570 -0.00004 -0.00013 0.00507 0.00494 -1.07076 D16 3.03089 0.00009 -0.00018 0.00739 0.00721 3.03810 D17 -1.16306 0.00006 -0.00015 0.00688 0.00672 -1.15633 D18 0.93754 0.00004 -0.00014 0.00639 0.00624 0.94378 D19 -1.05982 0.00004 -0.00017 0.00693 0.00676 -1.05306 D20 1.02942 0.00002 -0.00014 0.00641 0.00627 1.03569 D21 3.13002 -0.00001 -0.00013 0.00592 0.00579 3.13581 D22 -0.02479 0.00012 -0.00013 0.01112 0.01100 -0.01380 D23 -3.12954 0.00000 0.00005 0.00235 0.00240 -3.12714 D24 3.12009 -0.00007 -0.00025 -0.00375 -0.00401 3.11608 D25 0.01534 -0.00019 -0.00007 -0.01252 -0.01260 0.00274 D26 3.09390 -0.00004 0.00006 -0.00349 -0.00344 3.09046 D27 -0.05464 -0.00007 0.00003 -0.00686 -0.00683 -0.06147 D28 -0.08360 0.00007 -0.00012 0.00506 0.00494 -0.07866 D29 3.05105 0.00004 -0.00014 0.00169 0.00154 3.05259 D30 0.11848 -0.00003 0.00009 -0.00086 -0.00077 0.11772 D31 2.86881 0.00005 0.00001 0.00584 0.00585 2.87467 D32 -3.03032 -0.00006 0.00007 -0.00435 -0.00429 -3.03461 D33 -0.27999 0.00003 -0.00001 0.00234 0.00233 -0.27766 Item Value Threshold Converged? Maximum Force 0.000773 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.013172 0.000006 NO RMS Displacement 0.003860 0.000004 NO Predicted change in Energy=-9.673477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003462 0.000185 0.002124 2 6 0 0.002605 0.006377 1.538983 3 7 0 1.326247 -0.010622 1.910706 4 6 0 2.211959 -0.045325 0.816721 5 8 0 3.416942 -0.015495 0.882295 6 7 0 1.418266 -0.131736 -0.297221 7 1 0 1.821668 0.062767 -1.199472 8 1 0 1.650912 -0.023287 2.865812 9 8 0 -0.959529 0.011560 2.266493 10 6 0 -0.878057 -1.108577 -0.573414 11 1 0 -1.901165 -0.989347 -0.215524 12 1 0 -0.883741 -1.066406 -1.664060 13 1 0 -0.509625 -2.088459 -0.266089 14 1 0 -0.383763 0.976645 -0.320879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536884 0.000000 3 N 2.326141 1.374953 0.000000 4 C 2.360875 2.324991 1.408011 0.000000 5 O 3.531871 3.476983 2.329948 1.207134 0.000000 6 N 1.458877 2.322675 2.213161 1.370505 2.323677 7 H 2.186058 3.288056 3.150245 2.056465 2.623887 8 H 3.307297 2.116192 1.008858 2.124625 2.655797 9 O 2.457959 1.206234 2.313406 3.487609 4.590233 10 C 1.524963 2.545763 3.497901 3.551222 4.664861 11 H 2.151237 2.773825 3.986846 4.344479 5.516870 12 H 2.165335 3.492271 4.333322 4.096369 5.107271 13 H 2.165773 2.812296 3.525092 3.571260 4.586272 14 H 1.096556 2.133023 2.979733 3.012696 4.108203 6 7 8 9 10 6 N 0.000000 7 H 1.007285 0.000000 8 H 3.173430 4.069778 0.000000 9 O 3.499582 4.444165 2.678582 0.000000 10 C 2.510697 3.008739 4.404749 3.053919 0.000000 11 H 3.429401 3.991815 4.800537 2.837059 1.090437 12 H 2.835682 2.968183 5.294554 4.076396 1.091476 13 H 2.747089 3.306645 4.329164 3.320613 1.091036 14 H 2.115745 2.543821 3.910853 2.820885 2.157835 11 12 13 14 11 H 0.000000 12 H 1.771820 0.000000 13 H 1.773975 1.771687 0.000000 14 H 2.485706 2.495630 3.068177 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813840 -0.623585 0.433030 2 6 0 0.673811 0.871051 0.103690 3 7 0 -0.663153 1.079551 -0.140334 4 6 0 -1.438305 -0.091044 -0.033846 5 8 0 -2.637759 -0.157155 -0.152650 6 7 0 -0.546610 -1.102138 0.212839 7 1 0 -0.892449 -1.984826 0.553249 8 1 0 -1.064851 1.968810 -0.396559 9 8 0 1.560094 1.687941 0.056845 10 6 0 1.873943 -1.312158 -0.419942 11 1 0 2.837392 -0.824283 -0.268953 12 1 0 1.968519 -2.363119 -0.140916 13 1 0 1.613085 -1.256265 -1.477859 14 1 0 1.088230 -0.694084 1.492358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6127578 1.8711061 1.3014596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4903713034 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000113 0.000821 Ang= -0.10 deg. 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) = -416.170213738 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000159804 0.000517563 -0.000011123 2 6 -0.000025195 -0.001472116 0.000027887 3 7 0.000081813 0.000169620 0.000140220 4 6 -0.000202587 -0.000417209 -0.000067750 5 8 0.000297483 0.000137585 0.000034633 6 7 0.000017781 0.000361300 -0.000084938 7 1 -0.000010662 -0.000111015 -0.000093406 8 1 0.000039836 0.000241549 0.000094088 9 8 -0.000111716 0.000545302 0.000066709 10 6 0.000125671 0.000042024 0.000145698 11 1 -0.000080955 -0.000008614 -0.000002991 12 1 0.000029753 0.000017518 -0.000099113 13 1 -0.000005729 -0.000087577 0.000024650 14 1 0.000004312 0.000064070 -0.000174564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472116 RMS 0.000288145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302283 RMS 0.000109357 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= -2.39D-06 DEPred=-9.67D-06 R= 2.47D-01 Trust test= 2.47D-01 RLast= 3.61D-02 DXMaxT set to 1.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00329 0.00640 0.01280 0.01555 0.01693 Eigenvalues --- 0.01759 0.02984 0.04500 0.05421 0.05602 Eigenvalues --- 0.05704 0.07181 0.13120 0.14970 0.15660 Eigenvalues --- 0.15992 0.16001 0.16022 0.20481 0.23972 Eigenvalues --- 0.24957 0.25159 0.28010 0.29373 0.33413 Eigenvalues --- 0.33862 0.34291 0.34359 0.34711 0.42225 Eigenvalues --- 0.44549 0.45871 0.46106 0.50020 0.95455 Eigenvalues --- 0.99809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.85691772D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11595 -0.11595 Iteration 1 RMS(Cart)= 0.00309638 RMS(Int)= 0.00001320 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90429 0.00016 -0.00005 -0.00016 -0.00021 2.90408 R2 2.75688 0.00006 0.00022 0.00106 0.00128 2.75816 R3 2.88176 -0.00004 -0.00005 -0.00047 -0.00052 2.88124 R4 2.07219 0.00011 -0.00004 -0.00017 -0.00021 2.07198 R5 2.59828 0.00018 0.00010 0.00043 0.00053 2.59881 R6 2.27945 0.00013 -0.00010 -0.00062 -0.00071 2.27874 R7 2.66075 0.00016 -0.00002 -0.00007 -0.00008 2.66067 R8 1.90646 0.00010 -0.00005 -0.00019 -0.00024 1.90622 R9 2.28115 0.00030 -0.00003 -0.00020 -0.00023 2.28092 R10 2.58988 0.00012 -0.00009 -0.00050 -0.00060 2.58928 R11 1.90349 0.00006 -0.00004 -0.00020 -0.00023 1.90326 R12 2.06063 0.00007 -0.00002 -0.00011 -0.00013 2.06049 R13 2.06259 0.00010 -0.00002 -0.00007 -0.00009 2.06250 R14 2.06176 0.00008 -0.00003 -0.00012 -0.00014 2.06161 A1 1.77389 0.00003 0.00005 0.00000 0.00006 1.77395 A2 1.96340 -0.00009 0.00017 0.00052 0.00069 1.96409 A3 1.86747 0.00012 -0.00015 0.00049 0.00034 1.86781 A4 1.99954 -0.00000 -0.00006 -0.00067 -0.00073 1.99881 A5 1.93699 -0.00005 0.00001 -0.00025 -0.00023 1.93676 A6 1.91492 0.00001 -0.00003 -0.00002 -0.00005 1.91487 A7 1.84845 -0.00001 -0.00013 -0.00052 -0.00066 1.84779 A8 2.21428 -0.00001 -0.00005 -0.00013 -0.00021 2.21406 A9 2.22039 0.00002 0.00018 0.00080 0.00094 2.22133 A10 1.97776 -0.00006 0.00023 0.00078 0.00101 1.97877 A11 2.17233 0.00003 -0.00008 -0.00020 -0.00030 2.17203 A12 2.13273 0.00003 -0.00012 -0.00040 -0.00054 2.13220 A13 2.19582 -0.00005 0.00012 0.00027 0.00039 2.19621 A14 1.84292 0.00005 -0.00015 -0.00033 -0.00049 1.84243 A15 2.24440 0.00001 0.00003 0.00011 0.00013 2.24453 A16 1.97349 -0.00002 0.00009 0.00034 0.00042 1.97391 A17 2.16111 -0.00003 0.00012 0.00057 0.00069 2.16180 A18 2.07595 0.00006 0.00008 0.00065 0.00072 2.07667 A19 1.91212 0.00005 0.00016 0.00096 0.00112 1.91325 A20 1.93052 -0.00006 -0.00007 -0.00065 -0.00073 1.92980 A21 1.93159 0.00005 0.00006 0.00049 0.00055 1.93214 A22 1.89531 0.00000 -0.00009 -0.00048 -0.00057 1.89474 A23 1.89926 -0.00003 -0.00002 -0.00015 -0.00017 1.89909 A24 1.89434 0.00000 -0.00004 -0.00018 -0.00022 1.89412 D1 0.07762 0.00017 -0.00120 0.00094 -0.00026 0.07736 D2 -3.05232 -0.00022 0.00053 -0.01287 -0.01234 -3.06465 D3 2.22443 0.00014 -0.00115 0.00041 -0.00074 2.22369 D4 -0.90551 -0.00025 0.00058 -0.01341 -0.01282 -0.91833 D5 -1.95461 0.00017 -0.00118 0.00103 -0.00016 -1.95477 D6 1.19864 -0.00022 0.00055 -0.01279 -0.01224 1.18640 D7 -0.12227 -0.00008 0.00078 0.00139 0.00217 -0.12010 D8 -2.85752 -0.00011 -0.00002 -0.00290 -0.00292 -2.86044 D9 -2.24418 0.00002 0.00056 0.00111 0.00168 -2.24250 D10 1.30376 -0.00001 -0.00024 -0.00318 -0.00342 1.30034 D11 1.85856 0.00005 0.00064 0.00186 0.00250 1.86107 D12 -0.87669 0.00002 -0.00016 -0.00243 -0.00259 -0.87928 D13 1.02356 0.00006 0.00069 0.00573 0.00642 1.02997 D14 3.11231 0.00005 0.00063 0.00534 0.00597 3.11827 D15 -1.07076 0.00004 0.00057 0.00500 0.00557 -1.06519 D16 3.03810 0.00003 0.00084 0.00565 0.00648 3.04458 D17 -1.15633 0.00002 0.00078 0.00525 0.00603 -1.15030 D18 0.94378 0.00001 0.00072 0.00491 0.00563 0.94942 D19 -1.05306 -0.00003 0.00078 0.00479 0.00557 -1.04749 D20 1.03569 -0.00004 0.00073 0.00440 0.00512 1.04082 D21 3.13581 -0.00005 0.00067 0.00405 0.00473 3.14053 D22 -0.01380 -0.00021 0.00127 -0.00305 -0.00178 -0.01558 D23 -3.12714 -0.00026 0.00028 -0.01019 -0.00991 -3.13705 D24 3.11608 0.00018 -0.00046 0.01082 0.01036 3.12644 D25 0.00274 0.00013 -0.00146 0.00368 0.00222 0.00497 D26 3.09046 -0.00000 -0.00040 -0.00111 -0.00151 3.08896 D27 -0.06147 0.00016 -0.00079 0.00393 0.00314 -0.05834 D28 -0.07866 0.00005 0.00057 0.00585 0.00642 -0.07223 D29 3.05259 0.00021 0.00018 0.01088 0.01106 3.06366 D30 0.11772 -0.00004 -0.00009 -0.00322 -0.00330 0.11441 D31 2.87467 -0.00003 0.00068 0.00083 0.00151 2.87618 D32 -3.03461 0.00013 -0.00050 0.00201 0.00151 -3.03310 D33 -0.27766 0.00014 0.00027 0.00606 0.00633 -0.27133 Item Value Threshold Converged? Maximum Force 0.000302 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.011214 0.000006 NO RMS Displacement 0.003097 0.000004 NO Predicted change in Energy=-9.296489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004773 -0.000365 0.003864 2 6 0 0.002415 0.002795 1.540617 3 7 0 1.326858 -0.013738 1.910536 4 6 0 2.212115 -0.047762 0.816218 5 8 0 3.416978 -0.015961 0.880764 6 7 0 1.417530 -0.130089 -0.297008 7 1 0 1.820219 0.064160 -1.199495 8 1 0 1.652628 -0.019754 2.865194 9 8 0 -0.958958 0.017315 2.268382 10 6 0 -0.877558 -1.108916 -0.574094 11 1 0 -1.902391 -0.989481 -0.221458 12 1 0 -0.878339 -1.067095 -1.664722 13 1 0 -0.511190 -2.088951 -0.265067 14 1 0 -0.386278 0.976124 -0.317256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536772 0.000000 3 N 2.325687 1.375233 0.000000 4 C 2.361516 2.325958 1.407966 0.000000 5 O 3.532362 3.477787 2.330030 1.207010 0.000000 6 N 1.459554 2.323160 2.212467 1.370188 2.323352 7 H 2.186969 3.288828 3.149883 2.056504 2.623650 8 H 3.306745 2.116180 1.008729 2.124173 2.655355 9 O 2.457402 1.205857 2.313866 3.488369 4.590797 10 C 1.524688 2.546027 3.497464 3.550365 4.664140 11 H 2.151760 2.778093 3.990679 4.346581 5.518906 12 H 2.164534 3.492075 4.330696 4.092067 5.102365 13 H 2.165865 2.810638 3.523944 3.570997 4.587017 14 H 1.096446 2.133106 2.979550 3.014092 4.109044 6 7 8 9 10 6 N 0.000000 7 H 1.007161 0.000000 8 H 3.172848 4.069008 0.000000 9 O 3.500093 4.444344 2.679168 0.000000 10 C 2.510439 3.007529 4.406452 3.058544 0.000000 11 H 3.430180 3.990556 4.806865 2.846578 1.090367 12 H 2.831896 2.962834 5.293662 4.080656 1.091430 13 H 2.749203 3.308248 4.331538 3.324939 1.090960 14 H 2.116090 2.545320 3.908567 2.816523 2.157478 11 12 13 14 11 H 0.000000 12 H 1.771361 0.000000 13 H 1.773747 1.771447 0.000000 14 H 2.484225 2.496503 3.068063 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814846 -0.622355 0.432374 2 6 0 0.675011 0.871303 0.099057 3 7 0 -0.662639 1.078856 -0.143593 4 6 0 -1.438186 -0.091238 -0.035088 5 8 0 -2.637807 -0.157143 -0.151018 6 7 0 -0.546800 -1.101169 0.215681 7 1 0 -0.892325 -1.983577 0.556772 8 1 0 -1.065765 1.969043 -0.393773 9 8 0 1.559856 1.689608 0.060067 10 6 0 1.872360 -1.314786 -0.420196 11 1 0 2.838375 -0.832377 -0.268549 12 1 0 1.961538 -2.366230 -0.141391 13 1 0 1.612854 -1.257569 -1.478296 14 1 0 1.090809 -0.690360 1.491343 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6091286 1.8714403 1.3012407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4757243562 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000292 -0.000081 0.000139 Ang= 0.04 deg. 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) = -416.170221279 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000262055 0.000045274 -0.000149253 2 6 0.000638128 0.000164664 -0.000529859 3 7 -0.000055699 -0.000356199 0.000487074 4 6 -0.000598942 0.000263278 -0.000190054 5 8 0.000516658 -0.000068999 0.000124007 6 7 -0.000413910 0.000091781 -0.000097648 7 1 0.000008061 -0.000126618 -0.000172616 8 1 0.000071823 0.000111965 0.000217712 9 8 -0.000439348 -0.000094703 0.000459061 10 6 0.000060938 -0.000039282 -0.000030990 11 1 -0.000104650 0.000042690 0.000079332 12 1 -0.000002111 -0.000013854 -0.000153151 13 1 0.000044003 -0.000126866 0.000033121 14 1 0.000012995 0.000106870 -0.000076735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638128 RMS 0.000254721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626218 RMS 0.000148157 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= -7.54D-06 DEPred=-9.30D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 2.8284D-01 1.0655D-01 Trust test= 8.11D-01 RLast= 3.55D-02 DXMaxT set to 1.68D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00293 0.00596 0.01083 0.01540 0.01678 Eigenvalues --- 0.01760 0.03704 0.04558 0.05378 0.05613 Eigenvalues --- 0.05709 0.07178 0.13122 0.15039 0.15840 Eigenvalues --- 0.15996 0.16022 0.16027 0.20489 0.24618 Eigenvalues --- 0.24958 0.27353 0.28469 0.29715 0.33694 Eigenvalues --- 0.34283 0.34356 0.34511 0.37748 0.41880 Eigenvalues --- 0.45712 0.46039 0.48414 0.49497 0.98431 Eigenvalues --- 1.02175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.40038203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11581 0.08015 -0.19596 Iteration 1 RMS(Cart)= 0.00087304 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90408 0.00026 -0.00011 0.00072 0.00060 2.90468 R2 2.75816 -0.00035 0.00052 -0.00087 -0.00035 2.75781 R3 2.88124 0.00013 -0.00015 0.00033 0.00019 2.88143 R4 2.07198 0.00011 -0.00009 0.00029 0.00020 2.07218 R5 2.59881 -0.00003 0.00022 -0.00007 0.00015 2.59897 R6 2.27874 0.00063 -0.00024 0.00053 0.00029 2.27903 R7 2.66067 0.00020 -0.00004 0.00038 0.00035 2.66102 R8 1.90622 0.00023 -0.00011 0.00040 0.00029 1.90651 R9 2.28092 0.00052 -0.00008 0.00042 0.00033 2.28125 R10 2.58928 0.00029 -0.00023 0.00049 0.00026 2.58954 R11 1.90326 0.00013 -0.00009 0.00024 0.00015 1.90341 R12 2.06049 0.00013 -0.00005 0.00029 0.00025 2.06074 R13 2.06250 0.00015 -0.00004 0.00035 0.00031 2.06281 R14 2.06161 0.00014 -0.00006 0.00032 0.00026 2.06187 A1 1.77395 0.00002 0.00010 -0.00022 -0.00013 1.77383 A2 1.96409 -0.00003 0.00037 -0.00038 -0.00001 1.96408 A3 1.86781 0.00004 -0.00021 0.00088 0.00067 1.86848 A4 1.99881 -0.00004 -0.00018 -0.00035 -0.00053 1.99828 A5 1.93676 -0.00001 -0.00001 -0.00019 -0.00019 1.93657 A6 1.91487 0.00003 -0.00006 0.00030 0.00024 1.91511 A7 1.84779 0.00019 -0.00030 0.00071 0.00040 1.84819 A8 2.21406 0.00002 -0.00011 0.00006 -0.00005 2.21402 A9 2.22133 -0.00021 0.00041 -0.00077 -0.00035 2.22098 A10 1.97877 -0.00033 0.00050 -0.00116 -0.00067 1.97811 A11 2.17203 0.00016 -0.00017 0.00056 0.00038 2.17242 A12 2.13220 0.00017 -0.00026 0.00063 0.00036 2.13255 A13 2.19621 -0.00020 0.00025 -0.00069 -0.00044 2.19576 A14 1.84243 0.00020 -0.00032 0.00068 0.00037 1.84280 A15 2.24453 0.00001 0.00007 -0.00001 0.00005 2.24458 A16 1.97391 -0.00008 0.00020 -0.00025 -0.00005 1.97386 A17 2.16180 -0.00000 0.00029 0.00009 0.00038 2.16218 A18 2.07667 0.00010 0.00022 0.00067 0.00089 2.07756 A19 1.91325 -0.00008 0.00040 -0.00048 -0.00008 1.91317 A20 1.92980 0.00004 -0.00021 0.00023 0.00002 1.92982 A21 1.93214 0.00001 0.00017 0.00002 0.00019 1.93233 A22 1.89474 0.00002 -0.00022 0.00020 -0.00002 1.89472 A23 1.89909 0.00002 -0.00006 0.00001 -0.00004 1.89905 A24 1.89412 -0.00002 -0.00009 0.00002 -0.00007 1.89404 D1 0.07736 -0.00000 -0.00206 0.00079 -0.00127 0.07610 D2 -3.06465 0.00006 -0.00053 0.00051 -0.00002 -3.06467 D3 2.22369 -0.00005 -0.00202 0.00004 -0.00199 2.22170 D4 -0.91833 0.00001 -0.00050 -0.00024 -0.00074 -0.91907 D5 -1.95477 -0.00001 -0.00201 0.00076 -0.00125 -1.95602 D6 1.18640 0.00005 -0.00049 0.00048 -0.00001 1.18639 D7 -0.12010 -0.00002 0.00157 -0.00167 -0.00010 -0.12020 D8 -2.86044 -0.00008 -0.00037 -0.00321 -0.00358 -2.86402 D9 -2.24250 0.00003 0.00114 -0.00088 0.00027 -2.24223 D10 1.30034 -0.00003 -0.00080 -0.00241 -0.00321 1.29713 D11 1.86107 0.00003 0.00137 -0.00085 0.00052 1.86159 D12 -0.87928 -0.00003 -0.00057 -0.00238 -0.00296 -0.88223 D13 1.02997 0.00001 0.00190 -0.00030 0.00160 1.03157 D14 3.11827 0.00002 0.00175 -0.00021 0.00154 3.11981 D15 -1.06519 0.00003 0.00161 -0.00003 0.00159 -1.06361 D16 3.04458 -0.00001 0.00216 -0.00109 0.00107 3.04566 D17 -1.15030 -0.00001 0.00202 -0.00100 0.00101 -1.14929 D18 0.94942 0.00001 0.00188 -0.00082 0.00106 0.95048 D19 -1.04749 -0.00003 0.00197 -0.00136 0.00061 -1.04688 D20 1.04082 -0.00003 0.00182 -0.00127 0.00055 1.04136 D21 3.14053 -0.00002 0.00168 -0.00109 0.00059 3.14113 D22 -0.01558 0.00005 0.00195 0.00035 0.00230 -0.01328 D23 -3.13705 -0.00001 -0.00068 -0.00163 -0.00231 -3.13936 D24 3.12644 -0.00001 0.00041 0.00063 0.00105 3.12749 D25 0.00497 -0.00007 -0.00221 -0.00135 -0.00356 0.00141 D26 3.08896 0.00003 -0.00085 0.00147 0.00062 3.08958 D27 -0.05834 -0.00007 -0.00098 -0.00140 -0.00238 -0.06072 D28 -0.07223 0.00010 0.00171 0.00340 0.00511 -0.06712 D29 3.06366 -0.00001 0.00158 0.00053 0.00211 3.06577 D30 0.11441 0.00007 -0.00053 0.00199 0.00146 0.11587 D31 2.87618 0.00010 0.00132 0.00331 0.00464 2.88082 D32 -3.03310 -0.00003 -0.00067 -0.00099 -0.00166 -3.03475 D33 -0.27133 -0.00000 0.00119 0.00033 0.00152 -0.26980 Item Value Threshold Converged? Maximum Force 0.000626 0.000002 NO RMS Force 0.000148 0.000001 NO Maximum Displacement 0.002902 0.000006 NO RMS Displacement 0.000873 0.000004 NO Predicted change in Energy=-2.193927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005112 0.000373 0.003912 2 6 0 0.002513 0.003032 1.540981 3 7 0 1.326970 -0.015110 1.911077 4 6 0 2.211761 -0.046811 0.816077 5 8 0 3.416835 -0.016373 0.880653 6 7 0 1.416983 -0.129040 -0.297187 7 1 0 1.819451 0.062624 -1.200417 8 1 0 1.653057 -0.019879 2.865797 9 8 0 -0.958813 0.017200 2.269070 10 6 0 -0.877168 -1.108811 -0.574191 11 1 0 -1.902438 -0.989345 -0.222437 12 1 0 -0.877068 -1.067610 -1.665005 13 1 0 -0.510919 -2.088784 -0.264342 14 1 0 -0.386796 0.976812 -0.317511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537090 0.000000 3 N 2.326362 1.375314 0.000000 4 C 2.361433 2.325671 1.408149 0.000000 5 O 3.532518 3.477644 2.330088 1.207188 0.000000 6 N 1.459371 2.323151 2.213033 1.370325 2.323663 7 H 2.187079 3.289389 3.151186 2.057214 2.624639 8 H 3.307616 2.116591 1.008883 2.124671 2.655508 9 O 2.457797 1.206010 2.313873 3.488240 4.590765 10 C 1.524786 2.546367 3.497280 3.549953 4.663524 11 H 2.151888 2.779082 3.991253 4.346667 5.518891 12 H 2.164759 3.492604 4.330578 4.091291 5.101282 13 H 2.166189 2.810427 3.522841 3.570706 4.586192 14 H 1.096553 2.133964 2.981192 3.014187 4.109699 6 7 8 9 10 6 N 0.000000 7 H 1.007243 0.000000 8 H 3.173660 4.070453 0.000000 9 O 3.500210 4.445014 2.679425 0.000000 10 C 2.509942 3.006022 4.406964 3.059200 0.000000 11 H 3.429908 3.989429 4.808181 2.848012 1.090497 12 H 2.830991 2.960488 5.294095 4.081721 1.091592 13 H 2.749269 3.306874 4.331389 3.324749 1.091096 14 H 2.115878 2.546132 3.909967 2.817527 2.157817 11 12 13 14 11 H 0.000000 12 H 1.771584 0.000000 13 H 1.773935 1.771642 0.000000 14 H 2.484348 2.497152 3.068568 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815033 -0.622461 0.432779 2 6 0 0.674871 0.871482 0.099414 3 7 0 -0.662601 1.079042 -0.144667 4 6 0 -1.437996 -0.091179 -0.034084 5 8 0 -2.637661 -0.157245 -0.151306 6 7 0 -0.546471 -1.101250 0.216379 7 1 0 -0.891403 -1.984991 0.554851 8 1 0 -1.066175 1.969626 -0.393333 9 8 0 1.559732 1.689985 0.060245 10 6 0 1.871823 -1.314997 -0.420780 11 1 0 2.838381 -0.833503 -0.268754 12 1 0 1.960186 -2.366955 -0.143024 13 1 0 1.612286 -1.256553 -1.478946 14 1 0 1.091275 -0.691155 1.491741 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6072470 1.8717007 1.3012668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4482491224 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000030 -0.000002 Ang= -0.01 deg. 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) = -416.170224088 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000256936 0.000034108 -0.000106731 2 6 0.000428001 0.000047543 -0.000331795 3 7 -0.000127353 -0.000128573 0.000170759 4 6 -0.000269458 -0.000194087 -0.000140595 5 8 0.000249338 0.000084510 0.000055272 6 7 -0.000237576 0.000235216 0.000097751 7 1 0.000004633 -0.000100043 -0.000062689 8 1 0.000028665 0.000095412 0.000066130 9 8 -0.000280195 -0.000042652 0.000272746 10 6 -0.000035028 -0.000046495 -0.000023064 11 1 -0.000033253 0.000020028 0.000044886 12 1 -0.000000671 -0.000001713 -0.000050753 13 1 0.000028860 -0.000035087 0.000016935 14 1 -0.000012899 0.000031834 -0.000008852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428001 RMS 0.000150898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387540 RMS 0.000073363 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.81D-06 DEPred=-2.19D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 2.8284D-01 3.6230D-02 Trust test= 1.28D+00 RLast= 1.21D-02 DXMaxT set to 1.68D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00262 0.00497 0.00864 0.01584 0.01705 Eigenvalues --- 0.02033 0.04306 0.04652 0.05396 0.05606 Eigenvalues --- 0.05713 0.07182 0.13243 0.15018 0.15866 Eigenvalues --- 0.15996 0.16021 0.16050 0.20538 0.24756 Eigenvalues --- 0.24935 0.27255 0.28918 0.29486 0.33635 Eigenvalues --- 0.34095 0.34294 0.34368 0.35132 0.42256 Eigenvalues --- 0.45689 0.46012 0.46137 0.51744 0.95260 Eigenvalues --- 0.99195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.82551239D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21098 -1.00340 -0.02889 -0.17868 Iteration 1 RMS(Cart)= 0.00156300 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90468 0.00005 0.00060 -0.00008 0.00051 2.90519 R2 2.75781 -0.00023 0.00019 -0.00075 -0.00057 2.75724 R3 2.88143 0.00007 0.00004 0.00022 0.00026 2.88169 R4 2.07218 0.00004 0.00014 0.00002 0.00016 2.07234 R5 2.59897 -0.00010 0.00044 -0.00037 0.00007 2.59904 R6 2.27903 0.00039 0.00005 0.00037 0.00042 2.27945 R7 2.66102 0.00008 0.00037 0.00008 0.00045 2.66147 R8 1.90651 0.00007 0.00023 0.00006 0.00029 1.90680 R9 2.28125 0.00025 0.00031 0.00017 0.00048 2.28173 R10 2.58954 0.00004 0.00005 -0.00011 -0.00006 2.58948 R11 1.90341 0.00004 0.00008 0.00002 0.00010 1.90352 R12 2.06074 0.00005 0.00024 0.00006 0.00030 2.06104 R13 2.06281 0.00005 0.00032 0.00004 0.00037 2.06318 R14 2.06187 0.00005 0.00024 0.00004 0.00028 2.06215 A1 1.77383 -0.00000 -0.00006 -0.00014 -0.00020 1.77362 A2 1.96408 -0.00003 0.00040 -0.00041 -0.00001 1.96407 A3 1.86848 0.00001 0.00065 -0.00024 0.00041 1.86888 A4 1.99828 0.00002 -0.00088 0.00037 -0.00051 1.99776 A5 1.93657 0.00000 -0.00026 0.00031 0.00006 1.93663 A6 1.91511 0.00000 0.00023 0.00006 0.00029 1.91540 A7 1.84819 0.00008 0.00014 0.00037 0.00051 1.84870 A8 2.21402 0.00002 -0.00018 0.00007 -0.00011 2.21390 A9 2.22098 -0.00009 0.00004 -0.00044 -0.00040 2.22058 A10 1.97811 -0.00012 -0.00025 -0.00036 -0.00063 1.97748 A11 2.17242 0.00007 0.00028 0.00023 0.00047 2.17289 A12 2.13255 0.00006 0.00014 0.00015 0.00025 2.13280 A13 2.19576 -0.00007 -0.00027 -0.00024 -0.00052 2.19524 A14 1.84280 0.00004 0.00011 0.00012 0.00024 1.84304 A15 2.24458 0.00003 0.00014 0.00017 0.00030 2.24488 A16 1.97386 0.00000 0.00016 0.00031 0.00046 1.97432 A17 2.16218 -0.00001 0.00079 0.00027 0.00104 2.16321 A18 2.07756 0.00003 0.00135 0.00050 0.00182 2.07938 A19 1.91317 -0.00004 0.00039 -0.00033 0.00006 1.91323 A20 1.92982 0.00002 -0.00024 0.00016 -0.00007 1.92975 A21 1.93233 -0.00002 0.00043 -0.00026 0.00018 1.93250 A22 1.89472 0.00002 -0.00029 0.00024 -0.00005 1.89467 A23 1.89905 0.00002 -0.00012 0.00007 -0.00005 1.89899 A24 1.89404 0.00000 -0.00019 0.00012 -0.00007 1.89397 D1 0.07610 0.00000 -0.00344 -0.00018 -0.00361 0.07248 D2 -3.06467 0.00001 -0.00176 0.00000 -0.00176 -3.06644 D3 2.22170 0.00000 -0.00433 -0.00004 -0.00436 2.21734 D4 -0.91907 0.00001 -0.00265 0.00014 -0.00251 -0.92158 D5 -1.95602 -0.00000 -0.00337 -0.00037 -0.00374 -1.95976 D6 1.18639 0.00000 -0.00170 -0.00019 -0.00189 1.18450 D7 -0.12020 0.00001 0.00153 0.00182 0.00335 -0.11685 D8 -2.86402 -0.00004 -0.00497 -0.00124 -0.00621 -2.87023 D9 -2.24223 0.00004 0.00154 0.00222 0.00377 -2.23847 D10 1.29713 -0.00001 -0.00496 -0.00083 -0.00579 1.29134 D11 1.86159 0.00002 0.00214 0.00159 0.00373 1.86532 D12 -0.88223 -0.00003 -0.00437 -0.00146 -0.00583 -0.88806 D13 1.03157 -0.00001 0.00433 -0.00212 0.00221 1.03378 D14 3.11981 -0.00000 0.00407 -0.00193 0.00215 3.12196 D15 -1.06361 0.00000 0.00396 -0.00184 0.00212 -1.06149 D16 3.04566 -0.00002 0.00394 -0.00234 0.00159 3.04725 D17 -1.14929 -0.00001 0.00368 -0.00215 0.00153 -1.14776 D18 0.95048 -0.00001 0.00357 -0.00207 0.00150 0.95198 D19 -1.04688 -0.00000 0.00310 -0.00159 0.00151 -1.04537 D20 1.04136 0.00000 0.00285 -0.00140 0.00145 1.04281 D21 3.14113 0.00001 0.00273 -0.00131 0.00142 -3.14064 D22 -0.01328 -0.00001 0.00438 -0.00146 0.00292 -0.01035 D23 -3.13936 -0.00004 -0.00442 -0.00278 -0.00720 3.13662 D24 3.12749 -0.00001 0.00270 -0.00164 0.00107 3.12856 D25 0.00141 -0.00005 -0.00610 -0.00296 -0.00906 -0.00765 D26 3.08958 -0.00003 -0.00018 -0.00301 -0.00318 3.08639 D27 -0.06072 0.00002 -0.00345 0.00259 -0.00086 -0.06157 D28 -0.06712 0.00001 0.00841 -0.00173 0.00668 -0.06044 D29 3.06577 0.00005 0.00513 0.00388 0.00901 3.07478 D30 0.11587 -0.00001 0.00094 -0.00268 -0.00174 0.11413 D31 2.88082 0.00003 0.00698 0.00016 0.00714 2.88796 D32 -3.03475 0.00004 -0.00246 0.00313 0.00067 -3.03408 D33 -0.26980 0.00008 0.00358 0.00597 0.00955 -0.26025 Item Value Threshold Converged? Maximum Force 0.000388 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.006269 0.000006 NO RMS Displacement 0.001563 0.000004 NO Predicted change in Energy=-1.913711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005743 0.001675 0.004055 2 6 0 0.002563 0.003525 1.541393 3 7 0 1.326975 -0.018427 1.911584 4 6 0 2.211293 -0.048216 0.815841 5 8 0 3.416607 -0.017203 0.880395 6 7 0 1.416101 -0.126310 -0.297388 7 1 0 1.818415 0.060985 -1.201663 8 1 0 1.653582 -0.018590 2.866301 9 8 0 -0.958690 0.018170 2.269938 10 6 0 -0.876331 -1.108723 -0.574293 11 1 0 -1.902268 -0.989845 -0.223799 12 1 0 -0.875005 -1.068214 -1.665327 13 1 0 -0.509709 -2.088400 -0.263430 14 1 0 -0.388534 0.977851 -0.317130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537362 0.000000 3 N 2.327060 1.375351 0.000000 4 C 2.361511 2.325423 1.408389 0.000000 5 O 3.532819 3.477506 2.330219 1.207440 0.000000 6 N 1.459071 2.322943 2.213401 1.370295 2.324027 7 H 2.187424 3.290133 3.152797 2.058300 2.625889 8 H 3.308507 2.117011 1.009037 2.125159 2.655576 9 O 2.458171 1.206233 2.313875 3.488208 4.590785 10 C 1.524924 2.546700 3.496125 3.548320 4.662280 11 H 2.152171 2.780480 3.991432 4.346137 5.518670 12 H 2.164974 3.493108 4.329557 4.089233 5.099339 13 H 2.166551 2.809975 3.519785 3.568057 4.584120 14 H 1.096636 2.134567 2.983741 3.015880 4.111362 6 7 8 9 10 6 N 0.000000 7 H 1.007297 0.000000 8 H 3.174418 4.072079 0.000000 9 O 3.500239 4.445914 2.679732 0.000000 10 C 2.509394 3.003909 4.407555 3.060445 0.000000 11 H 3.429677 3.987975 4.810003 2.850467 1.090653 12 H 2.829771 2.957125 5.294441 4.083325 1.091786 13 H 2.749490 3.304588 4.331184 3.325233 1.091245 14 H 2.115719 2.548267 3.911185 2.817621 2.158210 11 12 13 14 11 H 0.000000 12 H 1.771839 0.000000 13 H 1.774152 1.771873 0.000000 14 H 2.484338 2.498134 3.069115 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815333 -0.622594 0.433468 2 6 0 0.674965 0.871567 0.099911 3 7 0 -0.662002 1.079022 -0.147215 4 6 0 -1.437483 -0.091252 -0.034752 5 8 0 -2.637531 -0.156774 -0.150953 6 7 0 -0.546342 -1.100819 0.218926 7 1 0 -0.890627 -1.986485 0.553159 8 1 0 -1.066486 1.970742 -0.390900 9 8 0 1.559924 1.690309 0.061084 10 6 0 1.870244 -1.315772 -0.422137 11 1 0 2.837880 -0.835957 -0.270534 12 1 0 1.957253 -2.368377 -0.145646 13 1 0 1.609779 -1.255759 -1.480141 14 1 0 1.093111 -0.691555 1.492096 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6047045 1.8721321 1.3014862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4243851437 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 -0.000081 0.000116 Ang= -0.02 deg. 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) = -416.170225736 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000250251 -0.000015035 -0.000017163 2 6 0.000132838 -0.000185816 -0.000038497 3 7 -0.000163861 -0.000016217 -0.000136320 4 6 0.000094120 0.000207386 -0.000112285 5 8 -0.000103579 -0.000093381 -0.000023467 6 7 -0.000053597 0.000132683 0.000244966 7 1 0.000023083 -0.000075740 0.000070912 8 1 -0.000025575 -0.000006885 -0.000084941 9 8 -0.000058410 0.000071674 0.000030771 10 6 -0.000154426 -0.000052357 -0.000031294 11 1 0.000055761 0.000000164 0.000009422 12 1 -0.000003565 0.000007289 0.000069673 13 1 0.000012154 0.000062346 -0.000003325 14 1 -0.000005194 -0.000036111 0.000021548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250251 RMS 0.000097309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221087 RMS 0.000058301 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= -1.65D-06 DEPred=-1.91D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.8284D-01 7.7447D-02 Trust test= 8.61D-01 RLast= 2.58D-02 DXMaxT set to 1.68D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00427 0.00813 0.01649 0.01717 Eigenvalues --- 0.02552 0.04364 0.04671 0.05437 0.05606 Eigenvalues --- 0.05721 0.07191 0.13906 0.15030 0.15899 Eigenvalues --- 0.15998 0.16022 0.16092 0.20520 0.24798 Eigenvalues --- 0.24968 0.27270 0.29360 0.30767 0.33688 Eigenvalues --- 0.34284 0.34328 0.34525 0.35119 0.42274 Eigenvalues --- 0.45674 0.46077 0.46442 0.54821 0.95165 Eigenvalues --- 0.99986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.69879641D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05304 0.70645 -0.72759 -0.14546 0.11356 Iteration 1 RMS(Cart)= 0.00061149 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90519 -0.00013 0.00053 -0.00072 -0.00019 2.90500 R2 2.75724 -0.00011 -0.00047 0.00024 -0.00023 2.75701 R3 2.88169 0.00002 0.00019 -0.00014 0.00005 2.88174 R4 2.07234 -0.00004 0.00019 -0.00027 -0.00007 2.07227 R5 2.59904 -0.00017 0.00004 -0.00022 -0.00018 2.59886 R6 2.27945 0.00007 0.00031 -0.00026 0.00005 2.27950 R7 2.66147 -0.00005 0.00030 -0.00031 -0.00001 2.66146 R8 1.90680 -0.00009 0.00028 -0.00036 -0.00008 1.90672 R9 2.28173 -0.00011 0.00030 -0.00031 -0.00000 2.28173 R10 2.58948 -0.00022 0.00027 -0.00064 -0.00038 2.58911 R11 1.90352 -0.00007 0.00015 -0.00025 -0.00010 1.90342 R12 2.06104 -0.00005 0.00022 -0.00027 -0.00005 2.06099 R13 2.06318 -0.00007 0.00027 -0.00033 -0.00007 2.06311 R14 2.06215 -0.00005 0.00023 -0.00029 -0.00006 2.06209 A1 1.77362 -0.00001 -0.00016 0.00008 -0.00008 1.77354 A2 1.96407 -0.00009 -0.00015 -0.00015 -0.00031 1.96377 A3 1.86888 0.00003 0.00069 -0.00069 -0.00001 1.86888 A4 1.99776 0.00010 -0.00040 0.00070 0.00031 1.99807 A5 1.93663 -0.00002 -0.00016 0.00028 0.00012 1.93675 A6 1.91540 -0.00002 0.00022 -0.00028 -0.00006 1.91534 A7 1.84870 -0.00005 0.00044 -0.00048 -0.00004 1.84866 A8 2.21390 0.00001 0.00000 -0.00000 -0.00001 2.21390 A9 2.22058 0.00004 -0.00044 0.00049 0.00005 2.22063 A10 1.97748 0.00008 -0.00073 0.00084 0.00010 1.97758 A11 2.17289 -0.00004 0.00038 -0.00037 0.00000 2.17289 A12 2.13280 -0.00004 0.00038 -0.00047 -0.00010 2.13271 A13 2.19524 0.00007 -0.00047 0.00055 0.00008 2.19533 A14 1.84304 -0.00008 0.00043 -0.00067 -0.00024 1.84280 A15 2.24488 0.00002 0.00003 0.00012 0.00015 2.24503 A16 1.97432 0.00006 -0.00009 0.00037 0.00027 1.97459 A17 2.16321 0.00003 0.00024 0.00037 0.00060 2.16381 A18 2.07938 -0.00007 0.00071 -0.00035 0.00035 2.07973 A19 1.91323 -0.00002 -0.00018 0.00019 0.00002 1.91325 A20 1.92975 0.00001 0.00006 -0.00008 -0.00002 1.92972 A21 1.93250 -0.00005 0.00011 -0.00023 -0.00012 1.93239 A22 1.89467 0.00002 0.00005 -0.00001 0.00004 1.89471 A23 1.89899 0.00003 -0.00002 0.00005 0.00003 1.89902 A24 1.89397 0.00002 -0.00003 0.00008 0.00005 1.89402 D1 0.07248 -0.00000 0.00001 -0.00085 -0.00084 0.07164 D2 -3.06644 -0.00004 -0.00102 -0.00084 -0.00187 -3.06830 D3 2.21734 0.00007 -0.00064 -0.00004 -0.00068 2.21666 D4 -0.92158 0.00003 -0.00168 -0.00003 -0.00171 -0.92329 D5 -1.95976 0.00001 0.00000 -0.00094 -0.00094 -1.96070 D6 1.18450 -0.00003 -0.00104 -0.00093 -0.00196 1.18254 D7 -0.11685 -0.00002 -0.00059 0.00098 0.00038 -0.11646 D8 -2.87023 -0.00004 -0.00312 -0.00002 -0.00314 -2.87337 D9 -2.23847 0.00003 -0.00009 0.00074 0.00065 -2.23782 D10 1.29134 0.00001 -0.00262 -0.00025 -0.00288 1.28846 D11 1.86532 -0.00000 0.00005 0.00034 0.00039 1.86571 D12 -0.88806 -0.00002 -0.00248 -0.00066 -0.00314 -0.89120 D13 1.03378 -0.00003 0.00087 -0.00133 -0.00046 1.03332 D14 3.12196 -0.00002 0.00086 -0.00127 -0.00041 3.12155 D15 -1.06149 -0.00002 0.00093 -0.00137 -0.00044 -1.06193 D16 3.04725 -0.00003 0.00029 -0.00086 -0.00057 3.04668 D17 -1.14776 -0.00002 0.00028 -0.00080 -0.00052 -1.14828 D18 0.95198 -0.00002 0.00036 -0.00090 -0.00055 0.95143 D19 -1.04537 0.00001 -0.00005 -0.00017 -0.00022 -1.04559 D20 1.04281 0.00002 -0.00006 -0.00011 -0.00017 1.04264 D21 -3.14064 0.00002 0.00002 -0.00022 -0.00020 -3.14084 D22 -0.01035 0.00001 0.00060 0.00044 0.00104 -0.00932 D23 3.13662 0.00001 -0.00272 0.00070 -0.00202 3.13460 D24 3.12856 0.00005 0.00164 0.00043 0.00207 3.13062 D25 -0.00765 0.00004 -0.00168 0.00069 -0.00099 -0.00864 D26 3.08639 0.00005 0.00064 0.00021 0.00086 3.08725 D27 -0.06157 -0.00002 -0.00098 0.00019 -0.00079 -0.06236 D28 -0.06044 0.00006 0.00388 -0.00005 0.00383 -0.05661 D29 3.07478 -0.00002 0.00226 -0.00007 0.00219 3.07697 D30 0.11413 0.00002 0.00100 -0.00081 0.00018 0.11432 D31 2.88796 0.00007 0.00328 0.00030 0.00358 2.89154 D32 -3.03408 -0.00005 -0.00069 -0.00083 -0.00152 -3.03560 D33 -0.26025 -0.00001 0.00160 0.00028 0.00188 -0.25837 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.002167 0.000006 NO RMS Displacement 0.000612 0.000004 NO Predicted change in Energy=-7.540459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005767 0.001922 0.004062 2 6 0 0.002478 0.003234 1.541299 3 7 0 1.326789 -0.019355 1.911461 4 6 0 2.211237 -0.047762 0.815791 5 8 0 3.416570 -0.017803 0.880470 6 7 0 1.416051 -0.125298 -0.297236 7 1 0 1.818541 0.059839 -1.201817 8 1 0 1.653414 -0.018296 2.866124 9 8 0 -0.958811 0.018984 2.269821 10 6 0 -0.876128 -1.108690 -0.574289 11 1 0 -1.901931 -0.990450 -0.223268 12 1 0 -0.875296 -1.067786 -1.665272 13 1 0 -0.508820 -2.088224 -0.263895 14 1 0 -0.389074 0.977967 -0.316775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537260 0.000000 3 N 2.326871 1.375257 0.000000 4 C 2.361457 2.325421 1.408385 0.000000 5 O 3.532827 3.477522 2.330264 1.207439 0.000000 6 N 1.458949 2.322698 2.213038 1.370095 2.323924 7 H 2.187601 3.290286 3.152871 2.058283 2.625956 8 H 3.308276 2.116888 1.008993 2.125065 2.655474 9 O 2.458098 1.206262 2.313840 3.488246 4.590817 10 C 1.524952 2.546377 3.495489 3.548198 4.661932 11 H 2.152190 2.779906 3.990580 4.345855 5.518218 12 H 2.164956 3.492803 4.329135 4.089353 5.099351 13 H 2.166466 2.809688 3.518786 3.567621 4.583110 14 H 1.096596 2.134446 2.983936 3.016031 4.111919 6 7 8 9 10 6 N 0.000000 7 H 1.007244 0.000000 8 H 3.174057 4.072041 0.000000 9 O 3.500081 4.446080 2.679680 0.000000 10 C 2.509562 3.003414 4.407265 3.060628 0.000000 11 H 3.429718 3.987803 4.809356 2.850250 1.090627 12 H 2.830208 2.956871 5.294276 4.083259 1.091751 13 H 2.749422 3.303102 4.330921 3.326039 1.091213 14 H 2.115668 2.549475 3.910901 2.816865 2.158164 11 12 13 14 11 H 0.000000 12 H 1.771817 0.000000 13 H 1.774123 1.771852 0.000000 14 H 2.484380 2.497991 3.068984 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815281 -0.622649 0.433500 2 6 0 0.675198 0.871329 0.099475 3 7 0 -0.661597 1.078815 -0.148033 4 6 0 -1.437531 -0.091016 -0.034135 5 8 0 -2.637498 -0.156473 -0.151193 6 7 0 -0.546580 -1.100391 0.219892 7 1 0 -0.890794 -1.986773 0.552134 8 1 0 -1.066174 1.970787 -0.390456 9 8 0 1.560153 1.690161 0.061584 10 6 0 1.869763 -1.316039 -0.422512 11 1 0 2.837394 -0.835988 -0.271813 12 1 0 1.957108 -2.368472 -0.145609 13 1 0 1.608478 -1.256493 -1.480306 14 1 0 1.093720 -0.691281 1.491935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6049211 1.8721738 1.3016234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4384006077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000026 -0.000023 0.000076 Ang= 0.01 deg. 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) = -416.170226504 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000179180 -0.000056208 -0.000009872 2 6 0.000097301 -0.000021433 -0.000001004 3 7 -0.000113581 0.000059597 -0.000062360 4 6 0.000090577 -0.000067141 -0.000053487 5 8 -0.000087069 0.000012859 -0.000021702 6 7 -0.000060007 0.000161011 0.000125208 7 1 0.000017737 -0.000055737 0.000032470 8 1 -0.000017158 -0.000022574 -0.000045973 9 8 -0.000043289 0.000005697 0.000017752 10 6 -0.000102123 -0.000044715 -0.000054821 11 1 0.000045752 0.000010745 0.000014957 12 1 -0.000010854 -0.000001446 0.000044811 13 1 0.000011482 0.000035227 -0.000002685 14 1 -0.000007949 -0.000015880 0.000016704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179180 RMS 0.000062907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113856 RMS 0.000033565 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= -7.68D-07 DEPred=-7.54D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.68D-03 DXMaxT set to 1.68D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00368 0.00795 0.01631 0.01736 Eigenvalues --- 0.03000 0.04594 0.04902 0.05590 0.05696 Eigenvalues --- 0.05965 0.07190 0.13057 0.15010 0.15911 Eigenvalues --- 0.15997 0.16028 0.16180 0.20511 0.24823 Eigenvalues --- 0.24958 0.27472 0.29330 0.30735 0.33682 Eigenvalues --- 0.34200 0.34327 0.34468 0.34740 0.42100 Eigenvalues --- 0.45662 0.46039 0.46486 0.50466 0.94754 Eigenvalues --- 0.99322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.37866605D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48299 -1.11326 -0.95384 0.38402 0.11517 RFO-DIIS coefs: 0.08492 Iteration 1 RMS(Cart)= 0.00136809 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90500 -0.00005 -0.00037 0.00024 -0.00012 2.90488 R2 2.75701 -0.00008 -0.00077 0.00016 -0.00060 2.75641 R3 2.88174 0.00003 0.00021 0.00004 0.00025 2.88199 R4 2.07227 -0.00002 -0.00010 0.00006 -0.00004 2.07222 R5 2.59886 -0.00011 -0.00050 0.00014 -0.00036 2.59849 R6 2.27950 0.00005 0.00028 -0.00012 0.00016 2.27966 R7 2.66146 -0.00001 -0.00001 0.00015 0.00013 2.66159 R8 1.90672 -0.00005 -0.00010 -0.00000 -0.00010 1.90662 R9 2.28173 -0.00009 0.00005 -0.00010 -0.00005 2.28168 R10 2.58911 -0.00011 -0.00054 0.00008 -0.00047 2.58864 R11 1.90342 -0.00003 -0.00013 0.00002 -0.00011 1.90331 R12 2.06099 -0.00004 -0.00007 -0.00006 -0.00012 2.06086 R13 2.06311 -0.00004 -0.00011 -0.00002 -0.00013 2.06298 R14 2.06209 -0.00003 -0.00009 0.00002 -0.00007 2.06202 A1 1.77354 0.00000 -0.00017 0.00016 -0.00001 1.77354 A2 1.96377 -0.00004 -0.00072 0.00029 -0.00043 1.96333 A3 1.86888 -0.00000 -0.00021 -0.00001 -0.00021 1.86866 A4 1.99807 0.00005 0.00076 -0.00004 0.00072 1.99879 A5 1.93675 -0.00001 0.00035 -0.00025 0.00010 1.93685 A6 1.91534 -0.00001 -0.00008 -0.00012 -0.00021 1.91514 A7 1.84866 -0.00003 0.00013 -0.00016 -0.00003 1.84864 A8 2.21390 -0.00000 0.00006 -0.00012 -0.00005 2.21384 A9 2.22063 0.00003 -0.00019 0.00027 0.00008 2.22071 A10 1.97758 0.00004 -0.00006 0.00012 0.00007 1.97765 A11 2.17289 -0.00002 0.00007 -0.00011 -0.00002 2.17288 A12 2.13271 -0.00002 -0.00006 -0.00001 -0.00005 2.13266 A13 2.19533 0.00004 0.00003 0.00009 0.00012 2.19545 A14 1.84280 -0.00004 -0.00028 0.00006 -0.00022 1.84258 A15 2.24503 0.00000 0.00025 -0.00015 0.00010 2.24513 A16 1.97459 0.00003 0.00046 -0.00004 0.00042 1.97502 A17 2.16381 0.00002 0.00082 0.00033 0.00115 2.16496 A18 2.07973 -0.00004 0.00048 0.00020 0.00068 2.08041 A19 1.91325 -0.00004 -0.00025 -0.00025 -0.00050 1.91275 A20 1.92972 0.00002 0.00013 0.00019 0.00032 1.93004 A21 1.93239 -0.00003 -0.00037 0.00012 -0.00025 1.93214 A22 1.89471 0.00001 0.00024 -0.00007 0.00018 1.89489 A23 1.89902 0.00003 0.00010 0.00001 0.00011 1.89914 A24 1.89402 0.00001 0.00016 -0.00001 0.00015 1.89417 D1 0.07164 -0.00001 -0.00091 -0.00058 -0.00150 0.07014 D2 -3.06830 -0.00001 -0.00133 -0.00029 -0.00162 -3.06993 D3 2.21666 0.00004 -0.00047 -0.00039 -0.00086 2.21579 D4 -0.92329 0.00003 -0.00089 -0.00010 -0.00099 -0.92428 D5 -1.96070 -0.00000 -0.00115 -0.00038 -0.00152 -1.96223 D6 1.18254 -0.00001 -0.00156 -0.00008 -0.00165 1.18089 D7 -0.11646 0.00001 0.00086 0.00110 0.00196 -0.11450 D8 -2.87337 -0.00002 -0.00426 -0.00033 -0.00459 -2.87796 D9 -2.23782 0.00003 0.00145 0.00067 0.00212 -2.23569 D10 1.28846 0.00000 -0.00367 -0.00076 -0.00443 1.28403 D11 1.86571 0.00001 0.00068 0.00108 0.00176 1.86746 D12 -0.89120 -0.00002 -0.00445 -0.00036 -0.00480 -0.89600 D13 1.03332 -0.00003 -0.00259 -0.00032 -0.00292 1.03040 D14 3.12155 -0.00002 -0.00237 -0.00044 -0.00282 3.11873 D15 -1.06193 -0.00002 -0.00233 -0.00025 -0.00258 -1.06451 D16 3.04668 -0.00002 -0.00280 0.00005 -0.00274 3.04393 D17 -1.14828 -0.00001 -0.00258 -0.00007 -0.00265 -1.15093 D18 0.95143 -0.00000 -0.00253 0.00013 -0.00241 0.94902 D19 -1.04559 0.00000 -0.00182 -0.00041 -0.00223 -1.04782 D20 1.04264 0.00001 -0.00160 -0.00054 -0.00213 1.04051 D21 -3.14084 0.00002 -0.00155 -0.00034 -0.00189 3.14046 D22 -0.00932 -0.00000 0.00069 -0.00007 0.00062 -0.00869 D23 3.13460 0.00001 -0.00253 0.00136 -0.00117 3.13343 D24 3.13062 0.00000 0.00111 -0.00037 0.00075 3.13137 D25 -0.00864 0.00002 -0.00211 0.00107 -0.00104 -0.00969 D26 3.08725 0.00000 0.00032 0.00019 0.00051 3.08776 D27 -0.06236 0.00001 -0.00014 0.00075 0.00061 -0.06175 D28 -0.05661 -0.00001 0.00346 -0.00121 0.00226 -0.05435 D29 3.07697 -0.00000 0.00300 -0.00065 0.00236 3.07932 D30 0.11432 -0.00002 -0.00049 -0.00118 -0.00168 0.11264 D31 2.89154 0.00002 0.00445 0.00021 0.00465 2.89619 D32 -3.03560 -0.00001 -0.00098 -0.00060 -0.00157 -3.03717 D33 -0.25837 0.00003 0.00396 0.00079 0.00475 -0.25362 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.004947 0.000006 NO RMS Displacement 0.001369 0.000004 NO Predicted change in Energy=-3.052757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005578 0.002363 0.003800 2 6 0 0.002286 0.003549 1.540976 3 7 0 1.326317 -0.019868 1.911377 4 6 0 2.211124 -0.047924 0.815899 5 8 0 3.416442 -0.019046 0.880838 6 7 0 1.416117 -0.123537 -0.297085 7 1 0 1.819163 0.058094 -1.202066 8 1 0 1.652719 -0.018111 2.866058 9 8 0 -0.959276 0.019946 2.269258 10 6 0 -0.875736 -1.108722 -0.574294 11 1 0 -1.900735 -0.991947 -0.220650 12 1 0 -0.877431 -1.066624 -1.665161 13 1 0 -0.506440 -2.088021 -0.265659 14 1 0 -0.389717 0.978127 -0.316816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537196 0.000000 3 N 2.326647 1.375064 0.000000 4 C 2.361313 2.325371 1.408454 0.000000 5 O 3.532686 3.477464 2.330373 1.207412 0.000000 6 N 1.458629 2.322399 2.212717 1.369849 2.323730 7 H 2.187898 3.290637 3.153173 2.058411 2.625974 8 H 3.308003 2.116658 1.008939 2.125054 2.655526 9 O 2.458078 1.206344 2.313784 3.488308 4.590876 10 C 1.525083 2.546063 3.494739 3.547765 4.661287 11 H 2.151895 2.777738 3.988025 4.344307 5.516538 12 H 2.165247 3.492634 4.329414 4.090548 5.100675 13 H 2.166374 2.810230 3.517916 3.566079 4.580842 14 H 1.096574 2.134212 2.984227 3.016654 4.112856 6 7 8 9 10 6 N 0.000000 7 H 1.007187 0.000000 8 H 3.173731 4.072240 0.000000 9 O 3.499885 4.446489 2.679578 0.000000 10 C 2.509985 3.003004 4.406647 3.060500 0.000000 11 H 3.429503 3.987907 4.806575 2.847791 1.090562 12 H 2.832209 2.958220 5.294619 4.082522 1.091681 13 H 2.748893 3.300166 4.330605 3.327820 1.091175 14 H 2.115442 2.551329 3.910847 2.816077 2.158112 11 12 13 14 11 H 0.000000 12 H 1.771819 0.000000 13 H 1.774110 1.771862 0.000000 14 H 2.484676 2.497380 3.068796 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815024 -0.622917 0.433594 2 6 0 0.675478 0.871013 0.099421 3 7 0 -0.660997 1.078794 -0.148493 4 6 0 -1.437506 -0.090678 -0.033984 5 8 0 -2.637389 -0.155914 -0.151747 6 7 0 -0.547072 -1.099763 0.221675 7 1 0 -0.891381 -1.987231 0.550730 8 1 0 -1.065378 1.970999 -0.390161 9 8 0 1.560764 1.689625 0.061883 10 6 0 1.868952 -1.316425 -0.423239 11 1 0 2.835884 -0.834362 -0.274975 12 1 0 1.958542 -2.368209 -0.144866 13 1 0 1.605487 -1.258808 -1.480560 14 1 0 1.094638 -0.691255 1.491716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6052658 1.8722280 1.3018565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4570697132 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000034 -0.000039 0.000137 Ang= 0.02 deg. 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) = -416.170227165 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001528 -0.000032526 -0.000020129 2 6 -0.000026557 -0.000001558 0.000051172 3 7 -0.000011485 0.000083138 -0.000009229 4 6 0.000052306 -0.000071331 -0.000025163 5 8 -0.000026572 0.000018273 0.000001891 6 7 -0.000005904 0.000084917 0.000029676 7 1 0.000004060 -0.000036942 0.000005534 8 1 -0.000000487 -0.000038207 -0.000001060 9 8 0.000026005 -0.000005264 -0.000036336 10 6 0.000000347 -0.000002671 -0.000008924 11 1 -0.000002318 0.000003253 0.000005409 12 1 -0.000003161 0.000000590 0.000006365 13 1 0.000001556 -0.000001329 -0.000000633 14 1 -0.000006262 -0.000000343 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084917 RMS 0.000028733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042707 RMS 0.000010332 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.61D-07 DEPred=-3.05D-07 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.46D-02 DXMaxT set to 1.68D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00306 0.00768 0.01525 0.01675 Eigenvalues --- 0.03076 0.04603 0.05019 0.05588 0.05636 Eigenvalues --- 0.05749 0.07193 0.13329 0.15134 0.15750 Eigenvalues --- 0.15997 0.16028 0.16178 0.20548 0.24848 Eigenvalues --- 0.25044 0.27557 0.29327 0.30186 0.33697 Eigenvalues --- 0.34246 0.34370 0.34572 0.35166 0.42317 Eigenvalues --- 0.45780 0.46033 0.46813 0.50047 0.98093 Eigenvalues --- 0.98981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.17538709D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.60337 -0.54372 -0.10304 0.09610 -0.05270 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081823 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 0.00000 -0.00007 0.00008 0.00001 2.90489 R2 2.75641 0.00000 -0.00037 0.00009 -0.00028 2.75613 R3 2.88199 0.00000 0.00015 -0.00005 0.00011 2.88210 R4 2.07222 0.00000 -0.00003 0.00003 0.00000 2.07223 R5 2.59849 0.00000 -0.00022 0.00010 -0.00013 2.59836 R6 2.27966 -0.00004 0.00009 -0.00006 0.00004 2.27970 R7 2.66159 0.00001 0.00008 0.00004 0.00011 2.66170 R8 1.90662 -0.00000 -0.00006 0.00004 -0.00002 1.90660 R9 2.28168 -0.00003 -0.00003 0.00002 -0.00002 2.28166 R10 2.58864 -0.00001 -0.00029 0.00005 -0.00023 2.58841 R11 1.90331 -0.00001 -0.00007 0.00000 -0.00007 1.90324 R12 2.06086 0.00000 -0.00008 0.00007 -0.00001 2.06086 R13 2.06298 -0.00001 -0.00008 0.00004 -0.00005 2.06293 R14 2.06202 0.00000 -0.00005 0.00004 -0.00001 2.06202 A1 1.77354 -0.00001 -0.00001 -0.00009 -0.00010 1.77344 A2 1.96333 0.00000 -0.00028 0.00004 -0.00024 1.96309 A3 1.86866 0.00000 -0.00011 0.00009 -0.00002 1.86865 A4 1.99879 0.00001 0.00044 -0.00011 0.00034 1.99912 A5 1.93685 0.00000 0.00005 0.00005 0.00011 1.93695 A6 1.91514 -0.00001 -0.00013 0.00002 -0.00011 1.91503 A7 1.84864 -0.00000 -0.00002 0.00006 0.00004 1.84867 A8 2.21384 -0.00001 -0.00003 -0.00007 -0.00010 2.21374 A9 2.22071 0.00002 0.00005 0.00001 0.00006 2.22077 A10 1.97765 0.00001 0.00004 -0.00001 0.00003 1.97768 A11 2.17288 -0.00000 -0.00001 0.00002 0.00001 2.17288 A12 2.13266 -0.00000 -0.00003 -0.00001 -0.00004 2.13262 A13 2.19545 0.00000 0.00008 -0.00006 0.00002 2.19547 A14 1.84258 -0.00001 -0.00014 -0.00002 -0.00015 1.84243 A15 2.24513 0.00001 0.00006 0.00008 0.00013 2.24526 A16 1.97502 0.00002 0.00025 0.00011 0.00035 1.97537 A17 2.16496 0.00000 0.00070 0.00006 0.00075 2.16571 A18 2.08041 -0.00001 0.00040 0.00011 0.00050 2.08091 A19 1.91275 -0.00001 -0.00030 0.00006 -0.00024 1.91251 A20 1.93004 0.00000 0.00019 -0.00008 0.00011 1.93015 A21 1.93214 0.00000 -0.00016 0.00010 -0.00006 1.93208 A22 1.89489 0.00000 0.00011 -0.00005 0.00006 1.89495 A23 1.89914 0.00000 0.00007 -0.00001 0.00005 1.89919 A24 1.89417 0.00000 0.00010 -0.00002 0.00008 1.89425 D1 0.07014 -0.00000 -0.00086 0.00016 -0.00071 0.06944 D2 -3.06993 0.00000 -0.00101 0.00035 -0.00066 -3.07059 D3 2.21579 0.00000 -0.00048 -0.00001 -0.00049 2.21530 D4 -0.92428 0.00001 -0.00063 0.00018 -0.00044 -0.92472 D5 -1.96223 -0.00000 -0.00088 0.00010 -0.00078 -1.96300 D6 1.18089 0.00000 -0.00103 0.00030 -0.00073 1.18016 D7 -0.11450 0.00001 0.00106 0.00023 0.00129 -0.11321 D8 -2.87796 -0.00001 -0.00288 -0.00059 -0.00347 -2.88143 D9 -2.23569 0.00001 0.00117 0.00030 0.00147 -2.23422 D10 1.28403 -0.00001 -0.00277 -0.00053 -0.00329 1.28074 D11 1.86746 0.00001 0.00095 0.00031 0.00126 1.86872 D12 -0.89600 -0.00001 -0.00299 -0.00051 -0.00350 -0.89950 D13 1.03040 -0.00000 -0.00180 0.00044 -0.00135 1.02905 D14 3.11873 -0.00000 -0.00174 0.00038 -0.00136 3.11737 D15 -1.06451 -0.00000 -0.00159 0.00036 -0.00123 -1.06574 D16 3.04393 -0.00000 -0.00170 0.00028 -0.00142 3.04251 D17 -1.15093 -0.00001 -0.00164 0.00021 -0.00143 -1.15235 D18 0.94902 -0.00000 -0.00149 0.00020 -0.00129 0.94773 D19 -1.04782 0.00000 -0.00139 0.00028 -0.00111 -1.04893 D20 1.04051 0.00000 -0.00133 0.00022 -0.00111 1.03939 D21 3.14046 0.00000 -0.00118 0.00020 -0.00098 3.13947 D22 -0.00869 -0.00001 0.00043 -0.00050 -0.00007 -0.00876 D23 3.13343 0.00002 -0.00064 0.00087 0.00023 3.13366 D24 3.13137 -0.00001 0.00058 -0.00069 -0.00011 3.13126 D25 -0.00969 0.00001 -0.00048 0.00067 0.00018 -0.00950 D26 3.08776 0.00000 0.00053 0.00026 0.00079 3.08855 D27 -0.06175 0.00001 0.00023 0.00064 0.00088 -0.06087 D28 -0.05435 -0.00002 0.00157 -0.00107 0.00050 -0.05385 D29 3.07932 -0.00001 0.00127 -0.00069 0.00059 3.07991 D30 0.11264 -0.00002 -0.00085 -0.00052 -0.00136 0.11128 D31 2.89619 0.00001 0.00295 0.00025 0.00320 2.89940 D32 -3.03717 -0.00000 -0.00116 -0.00012 -0.00128 -3.03845 D33 -0.25362 0.00002 0.00265 0.00065 0.00329 -0.25033 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002752 0.000006 NO RMS Displacement 0.000818 0.000004 NO Predicted change in Energy=-1.585353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005596 0.002788 0.003655 2 6 0 0.002169 0.003856 1.540835 3 7 0 1.326091 -0.019763 1.911352 4 6 0 2.211075 -0.047939 0.815944 5 8 0 3.416398 -0.020015 0.881051 6 7 0 1.416075 -0.122259 -0.296980 7 1 0 1.819434 0.056718 -1.202310 8 1 0 1.652395 -0.018312 2.866057 9 8 0 -0.959527 0.020282 2.268972 10 6 0 -0.875435 -1.108714 -0.574268 11 1 0 -1.900083 -0.992853 -0.219317 12 1 0 -0.878412 -1.065988 -1.665085 13 1 0 -0.504983 -2.087859 -0.266541 14 1 0 -0.390345 0.978336 -0.316890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537201 0.000000 3 N 2.326630 1.374995 0.000000 4 C 2.361359 2.325385 1.408513 0.000000 5 O 3.532759 3.477477 2.330430 1.207404 0.000000 6 N 1.458480 2.322197 2.212540 1.369725 2.323683 7 H 2.188148 3.290911 3.153432 2.058564 2.626134 8 H 3.307979 2.116589 1.008929 2.125080 2.655552 9 O 2.458039 1.206363 2.313773 3.488361 4.590934 10 C 1.525140 2.545911 3.494402 3.547460 4.660800 11 H 2.151766 2.776711 3.986835 4.343528 5.515632 12 H 2.165359 3.492551 4.329587 4.091070 5.101202 13 H 2.166379 2.810531 3.517538 3.565111 4.579321 14 H 1.096574 2.134203 2.984530 3.017273 4.113765 6 7 8 9 10 6 N 0.000000 7 H 1.007152 0.000000 8 H 3.173555 4.072486 0.000000 9 O 3.499702 4.446769 2.679578 0.000000 10 C 2.510179 3.002497 4.406216 3.060346 0.000000 11 H 3.429412 3.987817 4.805138 2.846518 1.090558 12 H 2.833197 2.958547 5.294700 4.082078 1.091657 13 H 2.748631 3.298150 4.330182 3.328618 1.091172 14 H 2.115386 2.552738 3.911170 2.815763 2.158085 11 12 13 14 11 H 0.000000 12 H 1.771836 0.000000 13 H 1.774139 1.771890 0.000000 14 H 2.484836 2.497017 3.068750 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814990 -0.623057 0.433752 2 6 0 0.675638 0.870873 0.099476 3 7 0 -0.660745 1.078867 -0.148375 4 6 0 -1.437511 -0.090502 -0.033835 5 8 0 -2.637321 -0.155652 -0.152311 6 7 0 -0.547307 -1.099348 0.222899 7 1 0 -0.891572 -1.987696 0.549509 8 1 0 -1.064950 1.971079 -0.390267 9 8 0 1.561139 1.689275 0.061814 10 6 0 1.868395 -1.316641 -0.423762 11 1 0 2.835066 -0.833628 -0.276917 12 1 0 1.959118 -2.368107 -0.144652 13 1 0 1.603634 -1.259996 -1.480809 14 1 0 1.095439 -0.691311 1.491658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6053749 1.8722386 1.3019900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4643591463 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000016 -0.000032 0.000078 Ang= 0.01 deg. 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) = -416.170227387 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000054425 -0.000022233 -0.000002493 2 6 -0.000064461 0.000002814 0.000054973 3 7 0.000026766 0.000083920 0.000010749 4 6 0.000008194 -0.000067155 -0.000005961 5 8 -0.000005814 0.000018594 0.000001491 6 7 0.000032221 0.000049429 -0.000016285 7 1 -0.000003272 -0.000023431 -0.000008198 8 1 0.000001074 -0.000038235 0.000006931 9 8 0.000039336 -0.000005012 -0.000037926 10 6 0.000031558 0.000012419 0.000009575 11 1 -0.000008481 -0.000002474 -0.000004382 12 1 -0.000000790 -0.000001414 -0.000007537 13 1 -0.000005016 -0.000007768 -0.000000077 14 1 0.000003110 0.000000548 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083920 RMS 0.000028413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054289 RMS 0.000011425 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.22D-07 DEPred=-1.59D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.25D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00295 0.00696 0.01130 0.01664 Eigenvalues --- 0.02921 0.04709 0.05047 0.05570 0.05606 Eigenvalues --- 0.05748 0.07200 0.14267 0.15218 0.15974 Eigenvalues --- 0.16003 0.16030 0.16242 0.20682 0.24867 Eigenvalues --- 0.25024 0.27494 0.29450 0.31324 0.33698 Eigenvalues --- 0.34308 0.34374 0.34805 0.35200 0.42463 Eigenvalues --- 0.45851 0.46206 0.46834 0.52213 0.98275 Eigenvalues --- 1.00213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.33172944D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.81023 -0.81023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064997 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90489 0.00002 0.00001 0.00005 0.00005 2.90494 R2 2.75613 0.00003 -0.00023 0.00005 -0.00018 2.75595 R3 2.88210 -0.00001 0.00009 -0.00003 0.00005 2.88215 R4 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R5 2.59836 0.00003 -0.00011 0.00004 -0.00006 2.59830 R6 2.27970 -0.00005 0.00003 -0.00003 0.00000 2.27970 R7 2.66170 0.00001 0.00009 0.00002 0.00011 2.66181 R8 1.90660 0.00001 -0.00002 0.00000 -0.00001 1.90659 R9 2.28166 -0.00001 -0.00001 -0.00000 -0.00002 2.28165 R10 2.58841 0.00001 -0.00019 0.00000 -0.00019 2.58822 R11 1.90324 0.00000 -0.00005 0.00001 -0.00005 1.90320 R12 2.06086 0.00001 -0.00001 0.00000 -0.00000 2.06085 R13 2.06293 0.00001 -0.00004 0.00002 -0.00002 2.06291 R14 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06201 A1 1.77344 0.00000 -0.00008 0.00002 -0.00006 1.77339 A2 1.96309 0.00001 -0.00019 0.00006 -0.00013 1.96296 A3 1.86865 -0.00000 -0.00001 0.00003 0.00002 1.86866 A4 1.99912 -0.00001 0.00027 -0.00007 0.00020 1.99932 A5 1.93695 0.00000 0.00009 -0.00006 0.00002 1.93698 A6 1.91503 0.00000 -0.00009 0.00002 -0.00006 1.91497 A7 1.84867 -0.00000 0.00003 -0.00004 -0.00000 1.84867 A8 2.21374 -0.00001 -0.00008 0.00001 -0.00007 2.21367 A9 2.22077 0.00001 0.00005 0.00002 0.00007 2.22084 A10 1.97768 -0.00000 0.00002 0.00002 0.00004 1.97772 A11 2.17288 0.00000 0.00001 -0.00002 -0.00001 2.17287 A12 2.13262 0.00000 -0.00003 0.00000 -0.00003 2.13259 A13 2.19547 -0.00001 0.00001 -0.00000 0.00001 2.19548 A14 1.84243 0.00001 -0.00012 0.00003 -0.00009 1.84234 A15 2.24526 -0.00000 0.00011 -0.00003 0.00008 2.24533 A16 1.97537 -0.00000 0.00028 -0.00001 0.00027 1.97564 A17 2.16571 0.00000 0.00061 0.00004 0.00064 2.16636 A18 2.08091 0.00001 0.00041 0.00009 0.00049 2.08141 A19 1.91251 0.00001 -0.00020 0.00004 -0.00015 1.91236 A20 1.93015 -0.00000 0.00009 -0.00001 0.00008 1.93023 A21 1.93208 0.00001 -0.00005 0.00004 -0.00001 1.93207 A22 1.89495 -0.00000 0.00005 -0.00004 0.00001 1.89496 A23 1.89919 -0.00001 0.00004 -0.00002 0.00002 1.89921 A24 1.89425 -0.00000 0.00006 -0.00001 0.00005 1.89430 D1 0.06944 -0.00000 -0.00057 0.00030 -0.00028 0.06916 D2 -3.07059 0.00001 -0.00054 0.00036 -0.00018 -3.07077 D3 2.21530 -0.00001 -0.00040 0.00026 -0.00014 2.21516 D4 -0.92472 -0.00000 -0.00036 0.00032 -0.00004 -0.92476 D5 -1.96300 -0.00000 -0.00063 0.00034 -0.00028 -1.96329 D6 1.18016 0.00000 -0.00059 0.00040 -0.00019 1.17997 D7 -0.11321 0.00001 0.00104 0.00006 0.00110 -0.11211 D8 -2.88143 -0.00001 -0.00281 -0.00031 -0.00313 -2.88456 D9 -2.23422 0.00000 0.00119 0.00001 0.00120 -2.23303 D10 1.28074 -0.00001 -0.00267 -0.00036 -0.00303 1.27770 D11 1.86872 0.00001 0.00102 0.00008 0.00110 1.86983 D12 -0.89950 -0.00001 -0.00284 -0.00029 -0.00313 -0.90262 D13 1.02905 0.00000 -0.00110 0.00034 -0.00076 1.02829 D14 3.11737 0.00000 -0.00110 0.00031 -0.00079 3.11658 D15 -1.06574 0.00000 -0.00100 0.00031 -0.00068 -1.06642 D16 3.04251 0.00001 -0.00115 0.00036 -0.00079 3.04172 D17 -1.15235 0.00000 -0.00116 0.00033 -0.00082 -1.15317 D18 0.94773 0.00000 -0.00105 0.00034 -0.00071 0.94702 D19 -1.04893 -0.00000 -0.00090 0.00024 -0.00065 -1.04959 D20 1.03939 -0.00000 -0.00090 0.00022 -0.00069 1.03871 D21 3.13947 -0.00000 -0.00080 0.00022 -0.00058 3.13890 D22 -0.00876 -0.00001 -0.00005 -0.00057 -0.00062 -0.00938 D23 3.13366 0.00002 0.00019 0.00119 0.00138 3.13504 D24 3.13126 -0.00001 -0.00009 -0.00063 -0.00072 3.13054 D25 -0.00950 0.00001 0.00015 0.00113 0.00128 -0.00823 D26 3.08855 0.00000 0.00064 0.00047 0.00111 3.08966 D27 -0.06087 0.00001 0.00071 0.00060 0.00131 -0.05956 D28 -0.05385 -0.00002 0.00041 -0.00124 -0.00084 -0.05469 D29 3.07991 -0.00001 0.00048 -0.00111 -0.00063 3.07928 D30 0.11128 -0.00001 -0.00111 -0.00038 -0.00149 0.10979 D31 2.89940 -0.00000 0.00259 -0.00004 0.00255 2.90195 D32 -3.03845 -0.00000 -0.00103 -0.00024 -0.00128 -3.03972 D33 -0.25033 0.00001 0.00267 0.00010 0.00277 -0.24756 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002410 0.000006 NO RMS Displacement 0.000650 0.000004 NO Predicted change in Energy=-1.167253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005668 0.003189 0.003592 2 6 0 0.002052 0.004190 1.540801 3 7 0 1.325939 -0.019147 1.911340 4 6 0 2.211019 -0.047880 0.815949 5 8 0 3.416351 -0.020932 0.881137 6 7 0 1.415998 -0.121126 -0.296908 7 1 0 1.819564 0.055443 -1.202592 8 1 0 1.652181 -0.018808 2.866059 9 8 0 -0.959718 0.020275 2.268847 10 6 0 -0.875148 -1.108684 -0.574232 11 1 0 -1.899610 -0.993491 -0.218532 12 1 0 -0.878891 -1.065600 -1.665021 13 1 0 -0.503912 -2.087694 -0.267029 14 1 0 -0.390902 0.978546 -0.316935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537229 0.000000 3 N 2.326624 1.374962 0.000000 4 C 2.361405 2.325436 1.408571 0.000000 5 O 3.532830 3.477532 2.330482 1.207395 0.000000 6 N 1.458385 2.322094 2.212435 1.369625 2.323627 7 H 2.188398 3.291228 3.153696 2.058742 2.626307 8 H 3.307970 2.116545 1.008921 2.125110 2.655601 9 O 2.458024 1.206363 2.313784 3.488428 4.591015 10 C 1.525168 2.545846 3.494273 3.547159 4.660287 11 H 2.151679 2.776137 3.986209 4.342994 5.514942 12 H 2.165433 3.492536 4.329746 4.091273 5.101310 13 H 2.166397 2.810735 3.517461 3.564342 4.578019 14 H 1.096570 2.134237 2.984651 3.017775 4.114549 6 7 8 9 10 6 N 0.000000 7 H 1.007128 0.000000 8 H 3.173422 4.072769 0.000000 9 O 3.499588 4.447082 2.679591 0.000000 10 C 2.510285 3.001917 4.405772 3.060196 0.000000 11 H 3.429346 3.987592 4.804157 2.845728 1.090557 12 H 2.833775 2.958419 5.294600 4.081786 1.091646 13 H 2.748515 3.296492 4.329581 3.328958 1.091170 14 H 2.115317 2.553951 3.911567 2.815689 2.158061 11 12 13 14 11 H 0.000000 12 H 1.771834 0.000000 13 H 1.774149 1.771911 0.000000 14 H 2.484917 2.496799 3.068728 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814971 -0.623158 0.433908 2 6 0 0.675806 0.870808 0.099586 3 7 0 -0.660591 1.079050 -0.147801 4 6 0 -1.437509 -0.090331 -0.033703 5 8 0 -2.637233 -0.155456 -0.152974 6 7 0 -0.547517 -1.098999 0.223932 7 1 0 -0.891706 -1.988166 0.548311 8 1 0 -1.064516 1.971105 -0.390710 9 8 0 1.561528 1.688950 0.061493 10 6 0 1.867852 -1.316892 -0.424178 11 1 0 2.834442 -0.833429 -0.278303 12 1 0 1.959193 -2.368184 -0.144656 13 1 0 1.602198 -1.260785 -1.481028 14 1 0 1.096065 -0.691415 1.491638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6053384 1.8722667 1.3020867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4684786211 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000027 0.000076 Ang= 0.01 deg. 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) = -416.170227558 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000079172 -0.000007963 0.000002293 2 6 -0.000062652 -0.000002690 0.000032040 3 7 0.000043588 0.000059067 0.000020284 4 6 -0.000028222 -0.000042658 -0.000000756 5 8 0.000016495 0.000012638 0.000006300 6 7 0.000046667 0.000017221 -0.000027559 7 1 -0.000009444 -0.000012608 -0.000012565 8 1 0.000003806 -0.000025891 0.000012433 9 8 0.000038313 -0.000000899 -0.000028469 10 6 0.000043049 0.000020630 0.000020334 11 1 -0.000012167 -0.000006457 -0.000009554 12 1 0.000002460 -0.000001885 -0.000013861 13 1 -0.000007520 -0.000011745 0.000001030 14 1 0.000004799 0.000003240 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079172 RMS 0.000026882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047710 RMS 0.000012863 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.71D-07 DEPred=-1.17D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.06D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00319 0.00526 0.00915 0.01664 Eigenvalues --- 0.02871 0.04745 0.05012 0.05587 0.05672 Eigenvalues --- 0.05775 0.07205 0.14362 0.15116 0.15997 Eigenvalues --- 0.16030 0.16129 0.16273 0.20733 0.24864 Eigenvalues --- 0.24992 0.27470 0.29394 0.31920 0.33701 Eigenvalues --- 0.34318 0.34360 0.34704 0.35302 0.42380 Eigenvalues --- 0.45775 0.46215 0.46555 0.53475 0.96310 Eigenvalues --- 1.00472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.75663961D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.39885 -2.00000 0.60115 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055847 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90494 0.00002 0.00007 0.00000 0.00007 2.90501 R2 2.75595 0.00004 -0.00008 0.00006 -0.00002 2.75593 R3 2.88215 -0.00002 0.00001 -0.00004 -0.00003 2.88212 R4 2.07222 0.00000 -0.00001 0.00001 -0.00001 2.07221 R5 2.59830 0.00004 -0.00001 0.00005 0.00004 2.59834 R6 2.27970 -0.00005 -0.00002 -0.00003 -0.00005 2.27964 R7 2.66181 0.00001 0.00009 -0.00002 0.00007 2.66188 R8 1.90659 0.00001 -0.00001 0.00001 0.00001 1.90659 R9 2.28165 0.00002 -0.00001 0.00002 0.00001 2.28165 R10 2.58822 0.00002 -0.00012 -0.00003 -0.00015 2.58807 R11 1.90320 0.00001 -0.00002 -0.00001 -0.00004 1.90316 R12 2.06085 0.00001 -0.00000 0.00001 0.00001 2.06086 R13 2.06291 0.00001 -0.00000 0.00002 0.00002 2.06293 R14 2.06201 0.00001 -0.00000 0.00001 0.00001 2.06202 A1 1.77339 -0.00000 -0.00002 -0.00007 -0.00009 1.77330 A2 1.96296 0.00002 -0.00004 0.00008 0.00004 1.96300 A3 1.86866 -0.00000 0.00003 0.00004 0.00007 1.86873 A4 1.99932 -0.00002 0.00008 -0.00011 -0.00003 1.99929 A5 1.93698 0.00000 -0.00003 0.00002 -0.00001 1.93697 A6 1.91497 0.00000 -0.00002 0.00004 0.00002 1.91498 A7 1.84867 0.00000 -0.00003 0.00004 0.00001 1.84868 A8 2.21367 -0.00000 -0.00003 -0.00001 -0.00005 2.21363 A9 2.22084 -0.00000 0.00006 -0.00002 0.00004 2.22088 A10 1.97772 -0.00001 0.00004 -0.00001 0.00003 1.97775 A11 2.17287 0.00000 -0.00002 0.00002 -0.00001 2.17286 A12 2.13259 0.00000 -0.00002 -0.00001 -0.00003 2.13256 A13 2.19548 -0.00001 0.00000 -0.00004 -0.00003 2.19544 A14 1.84234 0.00002 -0.00003 -0.00001 -0.00004 1.84230 A15 2.24533 -0.00000 0.00003 0.00005 0.00008 2.24541 A16 1.97564 -0.00001 0.00016 0.00007 0.00023 1.97587 A17 2.16636 -0.00001 0.00045 0.00001 0.00046 2.16682 A18 2.08141 0.00001 0.00039 0.00012 0.00051 2.08192 A19 1.91236 0.00002 -0.00007 0.00012 0.00005 1.91241 A20 1.93023 -0.00001 0.00004 -0.00007 -0.00003 1.93020 A21 1.93207 0.00001 0.00003 0.00005 0.00008 1.93215 A22 1.89496 -0.00001 -0.00002 -0.00004 -0.00006 1.89490 A23 1.89921 -0.00001 -0.00000 -0.00003 -0.00003 1.89918 A24 1.89430 -0.00000 0.00002 -0.00003 -0.00001 1.89429 D1 0.06916 0.00000 0.00004 0.00002 0.00006 0.06922 D2 -3.07077 0.00001 0.00015 -0.00002 0.00013 -3.07064 D3 2.21516 -0.00002 0.00010 -0.00010 -0.00001 2.21516 D4 -0.92476 -0.00001 0.00021 -0.00015 0.00006 -0.92471 D5 -1.96329 -0.00000 0.00007 0.00002 0.00009 -1.96320 D6 1.17997 0.00000 0.00018 -0.00003 0.00015 1.18012 D7 -0.11211 0.00000 0.00077 0.00012 0.00089 -0.11122 D8 -2.88456 -0.00000 -0.00229 -0.00051 -0.00279 -2.88735 D9 -2.23303 -0.00001 0.00079 0.00012 0.00091 -2.23212 D10 1.27770 -0.00001 -0.00226 -0.00050 -0.00277 1.27494 D11 1.86983 0.00000 0.00079 0.00013 0.00092 1.87075 D12 -0.90262 -0.00001 -0.00227 -0.00049 -0.00276 -0.90538 D13 1.02829 0.00001 -0.00025 0.00074 0.00050 1.02878 D14 3.11658 0.00001 -0.00029 0.00072 0.00043 3.11701 D15 -1.06642 0.00001 -0.00022 0.00067 0.00045 -1.06596 D16 3.04172 0.00001 -0.00025 0.00064 0.00039 3.04211 D17 -1.15317 0.00000 -0.00029 0.00062 0.00032 -1.15285 D18 0.94702 0.00000 -0.00022 0.00057 0.00035 0.94737 D19 -1.04959 -0.00000 -0.00025 0.00062 0.00037 -1.04922 D20 1.03871 -0.00000 -0.00029 0.00059 0.00030 1.03901 D21 3.13890 -0.00001 -0.00022 0.00055 0.00033 3.13922 D22 -0.00938 -0.00001 -0.00083 -0.00016 -0.00099 -0.01037 D23 3.13504 0.00001 0.00178 0.00029 0.00207 3.13711 D24 3.13054 -0.00001 -0.00094 -0.00012 -0.00105 3.12948 D25 -0.00823 0.00001 0.00167 0.00034 0.00201 -0.00622 D26 3.08966 0.00000 0.00107 0.00022 0.00129 3.09095 D27 -0.05956 0.00001 0.00131 0.00024 0.00155 -0.05801 D28 -0.05469 -0.00002 -0.00147 -0.00022 -0.00169 -0.05638 D29 3.07928 -0.00001 -0.00124 -0.00020 -0.00144 3.07784 D30 0.10979 -0.00001 -0.00126 -0.00021 -0.00147 0.10831 D31 2.90195 -0.00001 0.00164 0.00035 0.00200 2.90395 D32 -3.03972 0.00000 -0.00102 -0.00019 -0.00121 -3.04093 D33 -0.24756 0.00000 0.00189 0.00037 0.00226 -0.24530 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.002062 0.000006 NO RMS Displacement 0.000559 0.000004 NO Predicted change in Energy=-8.132491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005895 0.003593 0.003673 2 6 0 0.001983 0.004484 1.540919 3 7 0 1.325934 -0.018243 1.911339 4 6 0 2.210955 -0.047752 0.815875 5 8 0 3.416313 -0.021751 0.881036 6 7 0 1.415807 -0.120108 -0.296853 7 1 0 1.819384 0.054352 -1.202921 8 1 0 1.652224 -0.019543 2.866045 9 8 0 -0.959735 0.019992 2.269001 10 6 0 -0.874871 -1.108630 -0.574196 11 1 0 -1.899488 -0.993722 -0.218833 12 1 0 -0.878352 -1.065673 -1.665000 13 1 0 -0.503469 -2.087519 -0.266793 14 1 0 -0.391535 0.978798 -0.316816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537266 0.000000 3 N 2.326679 1.374982 0.000000 4 C 2.361510 2.325506 1.408608 0.000000 5 O 3.532975 3.477613 2.330499 1.207399 0.000000 6 N 1.458374 2.322032 2.212367 1.369547 2.323601 7 H 2.188626 3.291518 3.153946 2.058953 2.626566 8 H 3.308030 2.116561 1.008925 2.125129 2.655612 9 O 2.458006 1.206336 2.313799 3.488473 4.591077 10 C 1.525153 2.545899 3.494333 3.546840 4.659749 11 H 2.151706 2.776460 3.986544 4.342950 5.514724 12 H 2.165405 3.492584 4.329686 4.090809 5.100610 13 H 2.166445 2.810655 3.517510 3.563834 4.577073 14 H 1.096566 2.134320 2.984706 3.018236 4.115296 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173315 4.073068 0.000000 9 O 3.499492 4.447350 2.679618 0.000000 10 C 2.510239 3.001138 4.405402 3.060190 0.000000 11 H 3.429354 3.987090 4.804180 2.846062 1.090562 12 H 2.833564 2.957322 5.294201 4.081870 1.091655 13 H 2.748678 3.295389 4.328765 3.328669 1.091174 14 H 2.115297 2.554984 3.912063 2.815779 2.158058 11 12 13 14 11 H 0.000000 12 H 1.771805 0.000000 13 H 1.774137 1.771917 0.000000 14 H 2.484825 2.496889 3.068768 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815074 -0.623156 0.434083 2 6 0 0.675940 0.870838 0.099702 3 7 0 -0.660581 1.079276 -0.146955 4 6 0 -1.437484 -0.090229 -0.033572 5 8 0 -2.637126 -0.155409 -0.153660 6 7 0 -0.547609 -1.098706 0.224797 7 1 0 -0.891596 -1.988648 0.547203 8 1 0 -1.064238 1.971040 -0.391386 9 8 0 1.561791 1.688773 0.060997 10 6 0 1.867341 -1.317169 -0.424504 11 1 0 2.834228 -0.834214 -0.278875 12 1 0 1.958320 -2.368556 -0.145182 13 1 0 1.601411 -1.260781 -1.481274 14 1 0 1.096665 -0.691444 1.491675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6050285 1.8723393 1.3021505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4690318053 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 -0.000025 0.000055 Ang= 0.01 deg. 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) = -416.170227697 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000041664 0.000001397 0.000006791 2 6 -0.000021229 -0.000005911 -0.000002981 3 7 0.000027549 0.000016733 0.000018697 4 6 -0.000042818 -0.000006653 0.000000692 5 8 0.000023789 0.000002751 0.000003931 6 7 0.000029279 -0.000002882 -0.000022537 7 1 -0.000007627 -0.000003671 -0.000011328 8 1 0.000002079 -0.000005784 0.000009085 9 8 0.000008608 0.000002485 0.000000057 10 6 0.000025933 0.000013310 0.000014873 11 1 -0.000007217 -0.000005039 -0.000006453 12 1 0.000003386 -0.000001651 -0.000010635 13 1 -0.000004518 -0.000007972 0.000001787 14 1 0.000004451 0.000002887 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042818 RMS 0.000014916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024068 RMS 0.000007850 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.39D-07 DEPred=-8.13D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.73D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00358 0.00369 0.00905 0.01666 Eigenvalues --- 0.02895 0.04680 0.04968 0.05594 0.05703 Eigenvalues --- 0.05731 0.07194 0.13233 0.15103 0.15825 Eigenvalues --- 0.16002 0.16031 0.16148 0.20750 0.24866 Eigenvalues --- 0.25024 0.27595 0.29269 0.31253 0.33717 Eigenvalues --- 0.34235 0.34361 0.34514 0.35765 0.42181 Eigenvalues --- 0.45500 0.46060 0.46797 0.51525 0.96894 Eigenvalues --- 1.00389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.89898889D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79942 -1.25943 0.46001 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038528 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90501 0.00001 0.00003 0.00000 0.00004 2.90505 R2 2.75593 0.00002 0.00007 -0.00001 0.00006 2.75599 R3 2.88212 -0.00001 -0.00005 -0.00001 -0.00006 2.88207 R4 2.07221 0.00000 -0.00000 -0.00000 -0.00000 2.07220 R5 2.59834 0.00002 0.00006 0.00000 0.00006 2.59840 R6 2.27964 -0.00001 -0.00004 0.00002 -0.00002 2.27962 R7 2.66188 0.00000 0.00000 0.00001 0.00002 2.66190 R8 1.90659 0.00001 0.00001 0.00000 0.00001 1.90660 R9 2.28165 0.00002 0.00001 0.00001 0.00003 2.28168 R10 2.58807 0.00001 -0.00003 -0.00001 -0.00004 2.58802 R11 1.90316 0.00001 -0.00001 0.00001 -0.00000 1.90316 R12 2.06086 0.00000 0.00001 -0.00000 0.00001 2.06087 R13 2.06293 0.00001 0.00002 0.00001 0.00003 2.06296 R14 2.06202 0.00001 0.00001 0.00000 0.00001 2.06203 A1 1.77330 0.00000 -0.00004 0.00003 -0.00001 1.77329 A2 1.96300 0.00001 0.00009 0.00002 0.00012 1.96312 A3 1.86873 -0.00000 0.00005 0.00000 0.00005 1.86879 A4 1.99929 -0.00002 -0.00011 -0.00004 -0.00016 1.99914 A5 1.93697 0.00000 -0.00002 -0.00003 -0.00005 1.93692 A6 1.91498 0.00000 0.00004 0.00001 0.00005 1.91504 A7 1.84868 0.00000 0.00001 -0.00001 -0.00000 1.84868 A8 2.21363 0.00001 -0.00001 0.00002 0.00001 2.21364 A9 2.22088 -0.00001 -0.00000 -0.00001 -0.00001 2.22087 A10 1.97775 -0.00001 0.00001 -0.00001 -0.00001 1.97774 A11 2.17286 0.00000 -0.00000 -0.00000 -0.00000 2.17286 A12 2.13256 0.00001 -0.00001 0.00001 0.00000 2.13256 A13 2.19544 -0.00001 -0.00003 -0.00001 -0.00004 2.19541 A14 1.84230 0.00002 0.00001 0.00003 0.00003 1.84234 A15 2.24541 -0.00000 0.00003 -0.00002 0.00000 2.24542 A16 1.97587 -0.00001 0.00006 -0.00003 0.00003 1.97590 A17 2.16682 -0.00000 0.00007 0.00001 0.00008 2.16690 A18 2.08192 0.00001 0.00018 0.00006 0.00025 2.08216 A19 1.91241 0.00001 0.00011 0.00003 0.00014 1.91255 A20 1.93020 -0.00001 -0.00006 -0.00002 -0.00008 1.93012 A21 1.93215 0.00001 0.00007 0.00001 0.00008 1.93223 A22 1.89490 -0.00000 -0.00006 -0.00000 -0.00006 1.89484 A23 1.89918 -0.00001 -0.00004 -0.00001 -0.00004 1.89914 A24 1.89429 -0.00000 -0.00003 -0.00001 -0.00003 1.89426 D1 0.06922 0.00000 0.00018 -0.00007 0.00011 0.06934 D2 -3.07064 0.00000 0.00018 -0.00010 0.00008 -3.07056 D3 2.21516 -0.00001 0.00006 -0.00008 -0.00002 2.21513 D4 -0.92471 -0.00001 0.00007 -0.00012 -0.00005 -0.92476 D5 -1.96320 0.00000 0.00020 -0.00005 0.00015 -1.96305 D6 1.18012 0.00000 0.00021 -0.00009 0.00012 1.18024 D7 -0.11122 0.00000 0.00020 0.00001 0.00021 -0.11100 D8 -2.88735 -0.00000 -0.00079 -0.00012 -0.00091 -2.88826 D9 -2.23212 -0.00001 0.00018 -0.00002 0.00016 -2.23195 D10 1.27494 -0.00001 -0.00082 -0.00014 -0.00096 1.27398 D11 1.87075 0.00000 0.00023 0.00002 0.00025 1.87100 D12 -0.90538 -0.00000 -0.00077 -0.00011 -0.00087 -0.90626 D13 1.02878 0.00001 0.00075 0.00023 0.00098 1.02976 D14 3.11701 0.00001 0.00071 0.00024 0.00094 3.11795 D15 -1.06596 0.00000 0.00068 0.00022 0.00090 -1.06507 D16 3.04211 0.00001 0.00068 0.00026 0.00094 3.04305 D17 -1.15285 0.00001 0.00064 0.00027 0.00090 -1.15195 D18 0.94737 0.00000 0.00061 0.00025 0.00086 0.94822 D19 -1.04922 -0.00000 0.00060 0.00021 0.00080 -1.04841 D20 1.03901 -0.00000 0.00056 0.00021 0.00077 1.03977 D21 3.13922 -0.00000 0.00053 0.00019 0.00072 3.13994 D22 -0.01037 -0.00000 -0.00051 0.00010 -0.00040 -0.01077 D23 3.13711 0.00000 0.00103 -0.00026 0.00077 3.13789 D24 3.12948 -0.00000 -0.00051 0.00014 -0.00037 3.12911 D25 -0.00622 0.00000 0.00102 -0.00022 0.00080 -0.00542 D26 3.09095 0.00000 0.00052 -0.00005 0.00047 3.09142 D27 -0.05801 0.00000 0.00063 -0.00010 0.00053 -0.05748 D28 -0.05638 -0.00000 -0.00097 0.00030 -0.00067 -0.05706 D29 3.07784 -0.00000 -0.00086 0.00025 -0.00061 3.07723 D30 0.10831 -0.00000 -0.00049 0.00005 -0.00045 0.10786 D31 2.90395 -0.00000 0.00042 0.00016 0.00058 2.90453 D32 -3.04093 0.00000 -0.00038 0.00000 -0.00038 -3.04131 D33 -0.24530 -0.00000 0.00054 0.00011 0.00065 -0.24465 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001666 0.000006 NO RMS Displacement 0.000385 0.000004 NO Predicted change in Energy=-2.287638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006060 0.003737 0.003812 2 6 0 0.001980 0.004528 1.541076 3 7 0 1.326008 -0.017920 1.911357 4 6 0 2.210902 -0.047672 0.815785 5 8 0 3.416286 -0.021960 0.880854 6 7 0 1.415659 -0.119777 -0.296861 7 1 0 1.819103 0.054044 -1.203109 8 1 0 1.652393 -0.019850 2.866036 9 8 0 -0.959643 0.019793 2.269268 10 6 0 -0.874758 -1.108593 -0.574191 11 1 0 -1.899647 -0.993540 -0.219644 12 1 0 -0.877470 -1.065978 -1.665028 13 1 0 -0.503689 -2.087447 -0.266253 14 1 0 -0.391808 0.978914 -0.316626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537285 0.000000 3 N 2.326715 1.375014 0.000000 4 C 2.361539 2.325534 1.408616 0.000000 5 O 3.533033 3.477655 2.330497 1.207413 0.000000 6 N 1.458405 2.322058 2.212383 1.369523 2.323595 7 H 2.188701 3.291647 3.154080 2.059074 2.626723 8 H 3.308073 2.116595 1.008932 2.125143 2.655612 9 O 2.458021 1.206324 2.313812 3.488484 4.591100 10 C 1.525123 2.545989 3.494407 3.546672 4.659505 11 H 2.151783 2.777132 3.987211 4.343201 5.514909 12 H 2.165335 3.492638 4.329465 4.090162 5.099788 13 H 2.166477 2.810427 3.517488 3.563775 4.576931 14 H 1.096564 2.134375 2.984708 3.018333 4.115494 6 7 8 9 10 6 N 0.000000 7 H 1.007108 0.000000 8 H 3.173318 4.073229 0.000000 9 O 3.499508 4.447472 2.679634 0.000000 10 C 2.510115 3.000692 4.405339 3.060346 0.000000 11 H 3.429385 3.986696 4.804840 2.846952 1.090568 12 H 2.832952 2.956236 5.293877 4.082197 1.091673 13 H 2.748919 3.295307 4.328382 3.328246 1.091180 14 H 2.115289 2.555262 3.912240 2.815884 2.158070 11 12 13 14 11 H 0.000000 12 H 1.771786 0.000000 13 H 1.774120 1.771914 0.000000 14 H 2.484666 2.497127 3.068815 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815151 -0.623101 0.434146 2 6 0 0.675997 0.870900 0.099720 3 7 0 -0.660606 1.079377 -0.146639 4 6 0 -1.437443 -0.090207 -0.033516 5 8 0 -2.637071 -0.155431 -0.153874 6 7 0 -0.547600 -1.098632 0.225042 7 1 0 -0.891435 -1.988852 0.546837 8 1 0 -1.064196 1.971023 -0.391641 9 8 0 1.561846 1.688807 0.060789 10 6 0 1.867112 -1.317345 -0.424577 11 1 0 2.834361 -0.835213 -0.278574 12 1 0 1.957290 -2.368940 -0.145716 13 1 0 1.601470 -1.260317 -1.481391 14 1 0 1.096838 -0.691411 1.491708 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046714 1.8724161 1.3021581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4669948606 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000008 0.000019 Ang= 0.00 deg. 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) = -416.170227730 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005928 0.000001244 0.000000495 2 6 0.000006116 -0.000002070 -0.000011919 3 7 0.000004318 -0.000000324 0.000004559 4 6 -0.000014387 0.000004267 -0.000001668 5 8 0.000009906 -0.000000233 0.000002333 6 7 0.000002649 -0.000003453 -0.000000374 7 1 -0.000002460 -0.000000529 -0.000002316 8 1 0.000000807 0.000001837 0.000002727 9 8 -0.000003674 0.000001454 0.000005960 10 6 0.000003110 0.000001889 0.000002780 11 1 -0.000001214 -0.000001928 -0.000000955 12 1 0.000001265 -0.000001357 -0.000002228 13 1 -0.000000400 -0.000002264 0.000001264 14 1 -0.000000109 0.000001467 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014387 RMS 0.000004170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010058 RMS 0.000002135 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.32D-08 DEPred=-2.29D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.70D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00288 0.00372 0.00938 0.01665 Eigenvalues --- 0.02912 0.04591 0.04991 0.05517 0.05599 Eigenvalues --- 0.05724 0.07181 0.12368 0.15151 0.15662 Eigenvalues --- 0.15998 0.16031 0.16154 0.20800 0.24889 Eigenvalues --- 0.25039 0.27692 0.29230 0.30434 0.33719 Eigenvalues --- 0.34214 0.34366 0.34489 0.35781 0.42278 Eigenvalues --- 0.45509 0.46048 0.47130 0.50256 0.98171 Eigenvalues --- 0.99581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.31587367D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31198 -0.43013 0.11815 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009388 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90505 -0.00000 0.00000 -0.00001 -0.00001 2.90504 R2 2.75599 0.00000 0.00002 -0.00001 0.00002 2.75600 R3 2.88207 -0.00000 -0.00001 0.00001 -0.00001 2.88206 R4 2.07220 0.00000 -0.00000 0.00001 0.00000 2.07221 R5 2.59840 0.00000 0.00001 -0.00000 0.00001 2.59841 R6 2.27962 0.00001 -0.00000 0.00001 0.00000 2.27963 R7 2.66190 -0.00000 -0.00000 -0.00001 -0.00001 2.66189 R8 1.90660 0.00000 0.00000 0.00000 0.00001 1.90661 R9 2.28168 0.00001 0.00001 0.00000 0.00001 2.28169 R10 2.58802 0.00000 0.00000 0.00000 0.00000 2.58803 R11 1.90316 0.00000 0.00000 -0.00000 0.00000 1.90316 R12 2.06087 0.00000 0.00000 0.00000 0.00000 2.06088 R13 2.06296 0.00000 0.00001 0.00000 0.00001 2.06297 R14 2.06203 0.00000 0.00000 0.00000 0.00000 2.06204 A1 1.77329 -0.00000 0.00001 -0.00002 -0.00001 1.77327 A2 1.96312 0.00000 0.00003 0.00000 0.00003 1.96315 A3 1.86879 0.00000 0.00001 -0.00000 0.00001 1.86879 A4 1.99914 -0.00000 -0.00005 0.00001 -0.00004 1.99910 A5 1.93692 0.00000 -0.00001 0.00001 -0.00000 1.93692 A6 1.91504 0.00000 0.00001 0.00000 0.00002 1.91505 A7 1.84868 0.00000 -0.00000 0.00002 0.00001 1.84869 A8 2.21364 0.00000 0.00001 -0.00000 0.00001 2.21365 A9 2.22087 -0.00000 -0.00001 -0.00001 -0.00002 2.22085 A10 1.97774 -0.00000 -0.00001 -0.00001 -0.00001 1.97773 A11 2.17286 0.00000 0.00000 0.00000 0.00001 2.17286 A12 2.13256 0.00000 0.00000 0.00000 0.00001 2.13257 A13 2.19541 -0.00000 -0.00001 -0.00000 -0.00001 2.19539 A14 1.84234 0.00000 0.00002 -0.00001 0.00001 1.84234 A15 2.24542 0.00000 -0.00001 0.00001 0.00001 2.24542 A16 1.97590 -0.00000 -0.00002 0.00002 -0.00000 1.97589 A17 2.16690 -0.00000 -0.00003 -0.00001 -0.00004 2.16686 A18 2.08216 0.00000 0.00002 -0.00000 0.00001 2.08217 A19 1.91255 0.00000 0.00004 0.00000 0.00004 1.91258 A20 1.93012 -0.00000 -0.00002 0.00000 -0.00002 1.93010 A21 1.93223 0.00000 0.00001 -0.00000 0.00001 1.93224 A22 1.89484 -0.00000 -0.00001 0.00000 -0.00001 1.89483 A23 1.89914 -0.00000 -0.00001 -0.00000 -0.00001 1.89913 A24 1.89426 -0.00000 -0.00001 -0.00000 -0.00001 1.89425 D1 0.06934 0.00000 0.00003 0.00001 0.00004 0.06937 D2 -3.07056 0.00000 0.00001 0.00000 0.00001 -3.07054 D3 2.21513 -0.00000 -0.00001 0.00001 -0.00000 2.21513 D4 -0.92476 -0.00000 -0.00002 -0.00000 -0.00002 -0.92478 D5 -1.96305 0.00000 0.00004 0.00001 0.00004 -1.96301 D6 1.18024 0.00000 0.00002 0.00000 0.00002 1.18026 D7 -0.11100 -0.00000 -0.00004 -0.00002 -0.00006 -0.11106 D8 -2.88826 -0.00000 0.00005 -0.00002 0.00002 -2.88823 D9 -2.23195 -0.00000 -0.00006 -0.00001 -0.00007 -2.23202 D10 1.27398 -0.00000 0.00003 -0.00002 0.00001 1.27399 D11 1.87100 -0.00000 -0.00003 -0.00003 -0.00006 1.87094 D12 -0.90626 -0.00000 0.00005 -0.00003 0.00002 -0.90623 D13 1.02976 0.00000 0.00025 0.00001 0.00025 1.03002 D14 3.11795 0.00000 0.00024 0.00001 0.00026 3.11821 D15 -1.06507 0.00000 0.00023 0.00001 0.00023 -1.06483 D16 3.04305 0.00000 0.00025 -0.00001 0.00024 3.04329 D17 -1.15195 0.00000 0.00024 -0.00001 0.00024 -1.15171 D18 0.94822 -0.00000 0.00023 -0.00001 0.00022 0.94844 D19 -1.04841 -0.00000 0.00021 0.00001 0.00022 -1.04820 D20 1.03977 -0.00000 0.00020 0.00001 0.00022 1.03999 D21 3.13994 -0.00000 0.00019 0.00001 0.00020 3.14014 D22 -0.01077 -0.00000 -0.00001 0.00000 -0.00001 -0.01078 D23 3.13789 -0.00000 -0.00000 -0.00003 -0.00003 3.13785 D24 3.12911 0.00000 0.00001 0.00001 0.00001 3.12912 D25 -0.00542 -0.00000 0.00001 -0.00002 -0.00001 -0.00543 D26 3.09142 0.00000 -0.00001 0.00000 -0.00000 3.09141 D27 -0.05748 -0.00000 -0.00002 -0.00001 -0.00003 -0.05750 D28 -0.05706 0.00000 -0.00001 0.00003 0.00002 -0.05703 D29 3.07723 -0.00000 -0.00002 0.00002 -0.00000 3.07723 D30 0.10786 0.00000 0.00003 0.00002 0.00005 0.10792 D31 2.90453 -0.00000 -0.00005 0.00002 -0.00003 2.90449 D32 -3.04131 -0.00000 0.00002 0.00000 0.00003 -3.04129 D33 -0.24465 -0.00000 -0.00006 0.00001 -0.00006 -0.24471 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.192046D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006087 0.003735 0.003842 2 6 0 0.001998 0.004499 1.541103 3 7 0 1.326039 -0.017930 1.911364 4 6 0 2.210899 -0.047655 0.815770 5 8 0 3.416291 -0.021919 0.880820 6 7 0 1.415632 -0.119799 -0.296860 7 1 0 1.819033 0.054059 -1.203122 8 1 0 1.652446 -0.019840 2.866039 9 8 0 -0.959601 0.019753 2.269331 10 6 0 -0.874764 -1.108586 -0.574200 11 1 0 -1.899720 -0.993455 -0.219868 12 1 0 -0.877266 -1.066064 -1.665047 13 1 0 -0.503821 -2.087445 -0.266121 14 1 0 -0.391823 0.978926 -0.316574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537282 0.000000 3 N 2.326729 1.375020 0.000000 4 C 2.361545 2.325526 1.408612 0.000000 5 O 3.533047 3.477652 2.330491 1.207420 0.000000 6 N 1.458413 2.322051 2.212387 1.369526 2.323606 7 H 2.188688 3.291632 3.154084 2.059085 2.626751 8 H 3.308089 2.116607 1.008935 2.125146 2.655607 9 O 2.458025 1.206326 2.313809 3.488475 4.591093 10 C 1.525120 2.546012 3.494438 3.546676 4.659515 11 H 2.151808 2.777312 3.987395 4.343302 5.515013 12 H 2.165320 3.492650 4.329416 4.090033 5.099637 13 H 2.166484 2.810363 3.517488 3.563837 4.577024 14 H 1.096566 2.134378 2.984707 3.018317 4.115479 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173326 4.073239 0.000000 9 O 3.499507 4.447461 2.679630 0.000000 10 C 2.510087 3.000638 4.405384 3.060395 0.000000 11 H 3.429397 3.986627 4.805063 2.847196 1.090569 12 H 2.832796 2.956023 5.293842 4.082292 1.091677 13 H 2.748978 3.295400 4.328383 3.328143 1.091182 14 H 2.115296 2.555235 3.912236 2.815900 2.158080 11 12 13 14 11 H 0.000000 12 H 1.771786 0.000000 13 H 1.774116 1.771913 0.000000 14 H 2.484631 2.497202 3.068831 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815177 -0.623078 0.434147 2 6 0 0.675981 0.870914 0.099709 3 7 0 -0.660633 1.079372 -0.146641 4 6 0 -1.437436 -0.090228 -0.033509 5 8 0 -2.637070 -0.155469 -0.153858 6 7 0 -0.547566 -1.098643 0.225008 7 1 0 -0.891361 -1.988869 0.546830 8 1 0 -1.064247 1.971017 -0.391620 9 8 0 1.561802 1.688855 0.060779 10 6 0 1.867133 -1.317345 -0.424556 11 1 0 2.834452 -0.835396 -0.278403 12 1 0 1.957115 -2.368995 -0.145818 13 1 0 1.601616 -1.260153 -1.481395 14 1 0 1.096835 -0.691378 1.491720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046082 1.8724269 1.3021511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4662586723 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000001 -0.000007 Ang= -0.00 deg. 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) = -416.170227732 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001527 -0.000000919 0.000000983 2 6 0.000002129 0.000000424 -0.000002534 3 7 -0.000000288 0.000000327 0.000000161 4 6 -0.000002587 0.000001427 0.000000017 5 8 0.000000732 0.000000521 -0.000000501 6 7 0.000000299 -0.000000280 -0.000000550 7 1 -0.000000256 -0.000000497 -0.000000589 8 1 -0.000000483 0.000001523 -0.000000316 9 8 -0.000001983 0.000000544 0.000001951 10 6 -0.000000063 -0.000000547 0.000000240 11 1 0.000000381 -0.000000724 0.000000332 12 1 0.000000382 -0.000001050 0.000000326 13 1 0.000000361 -0.000000381 0.000000841 14 1 -0.000000151 -0.000000368 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002794 RMS 0.000000486 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.46D-09 DEPred=-1.19D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.16D-04 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00274 0.00353 0.00903 0.01660 Eigenvalues --- 0.02858 0.04589 0.04990 0.05533 0.05604 Eigenvalues --- 0.05716 0.07191 0.12227 0.15136 0.15695 Eigenvalues --- 0.16003 0.16041 0.16145 0.21071 0.24909 Eigenvalues --- 0.25082 0.27199 0.29263 0.30461 0.33676 Eigenvalues --- 0.34252 0.34366 0.34568 0.35241 0.42310 Eigenvalues --- 0.45635 0.46066 0.46793 0.51398 0.96096 Eigenvalues --- 0.98901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.80241681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07053 -0.07053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90504 -0.00000 -0.00000 -0.00000 -0.00000 2.90504 R2 2.75600 -0.00000 0.00000 -0.00000 -0.00000 2.75600 R3 2.88206 -0.00000 -0.00000 -0.00000 -0.00000 2.88206 R4 2.07221 0.00000 0.00000 -0.00000 0.00000 2.07221 R5 2.59841 -0.00000 0.00000 -0.00000 -0.00000 2.59841 R6 2.27963 0.00000 0.00000 0.00000 0.00000 2.27963 R7 2.66189 -0.00000 -0.00000 0.00000 -0.00000 2.66189 R8 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 R9 2.28169 0.00000 0.00000 0.00000 0.00000 2.28169 R10 2.58803 -0.00000 0.00000 -0.00000 -0.00000 2.58803 R11 1.90316 0.00000 0.00000 0.00000 0.00000 1.90316 R12 2.06088 -0.00000 0.00000 -0.00000 -0.00000 2.06088 R13 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R14 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A1 1.77327 0.00000 -0.00000 0.00001 0.00000 1.77328 A2 1.96315 -0.00000 0.00000 0.00000 0.00000 1.96316 A3 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86879 A4 1.99910 -0.00000 -0.00000 0.00000 -0.00000 1.99909 A5 1.93692 -0.00000 -0.00000 -0.00000 -0.00000 1.93692 A6 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A7 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 A8 2.21365 0.00000 0.00000 0.00000 0.00000 2.21365 A9 2.22085 -0.00000 -0.00000 -0.00000 -0.00000 2.22085 A10 1.97773 -0.00000 -0.00000 -0.00000 -0.00000 1.97773 A11 2.17286 -0.00000 0.00000 -0.00000 -0.00000 2.17286 A12 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A13 2.19539 0.00000 -0.00000 0.00000 0.00000 2.19540 A14 1.84234 0.00000 0.00000 0.00000 0.00000 1.84235 A15 2.24542 -0.00000 0.00000 -0.00000 -0.00000 2.24542 A16 1.97589 -0.00000 -0.00000 -0.00001 -0.00001 1.97589 A17 2.16686 0.00000 -0.00000 0.00000 -0.00000 2.16686 A18 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 A19 1.91258 -0.00000 0.00000 -0.00000 0.00000 1.91258 A20 1.93010 -0.00000 -0.00000 -0.00000 -0.00000 1.93010 A21 1.93224 -0.00000 0.00000 -0.00000 -0.00000 1.93224 A22 1.89483 0.00000 -0.00000 0.00000 0.00000 1.89483 A23 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A24 1.89425 0.00000 -0.00000 0.00000 0.00000 1.89425 D1 0.06937 0.00000 0.00000 0.00000 0.00000 0.06938 D2 -3.07054 0.00000 0.00000 0.00000 0.00000 -3.07054 D3 2.21513 -0.00000 -0.00000 0.00001 0.00001 2.21514 D4 -0.92478 -0.00000 -0.00000 0.00001 0.00000 -0.92478 D5 -1.96301 0.00000 0.00000 0.00000 0.00001 -1.96300 D6 1.18026 -0.00000 0.00000 0.00000 0.00000 1.18027 D7 -0.11106 -0.00000 -0.00000 -0.00001 -0.00001 -0.11107 D8 -2.88823 -0.00000 0.00000 0.00000 0.00001 -2.88823 D9 -2.23202 -0.00000 -0.00000 -0.00001 -0.00002 -2.23204 D10 1.27399 -0.00000 0.00000 0.00000 0.00000 1.27399 D11 1.87094 -0.00000 -0.00000 -0.00001 -0.00001 1.87093 D12 -0.90623 -0.00000 0.00000 0.00000 0.00000 -0.90623 D13 1.03002 -0.00000 0.00002 -0.00001 0.00001 1.03003 D14 3.11821 -0.00000 0.00002 -0.00001 0.00001 3.11822 D15 -1.06483 -0.00000 0.00002 -0.00001 0.00001 -1.06482 D16 3.04329 0.00000 0.00002 0.00000 0.00002 3.04331 D17 -1.15171 0.00000 0.00002 0.00000 0.00002 -1.15169 D18 0.94844 0.00000 0.00002 0.00000 0.00002 0.94846 D19 -1.04820 -0.00000 0.00002 -0.00000 0.00001 -1.04818 D20 1.03999 0.00000 0.00002 -0.00000 0.00001 1.04000 D21 3.14014 -0.00000 0.00001 -0.00000 0.00001 3.14015 D22 -0.01078 0.00000 -0.00000 0.00000 0.00000 -0.01078 D23 3.13785 -0.00000 -0.00000 -0.00002 -0.00002 3.13783 D24 3.12912 0.00000 0.00000 0.00000 0.00001 3.12913 D25 -0.00543 -0.00000 -0.00000 -0.00002 -0.00002 -0.00545 D26 3.09141 0.00000 -0.00000 -0.00000 -0.00000 3.09141 D27 -0.05750 -0.00000 -0.00000 -0.00001 -0.00001 -0.05751 D28 -0.05703 0.00000 0.00000 0.00001 0.00002 -0.05702 D29 3.07723 -0.00000 -0.00000 0.00001 0.00001 3.07724 D30 0.10792 0.00000 0.00000 0.00001 0.00001 0.10793 D31 2.90449 0.00000 -0.00000 -0.00000 -0.00000 2.90449 D32 -3.04129 -0.00000 0.00000 0.00001 0.00001 -3.04128 D33 -0.24471 -0.00000 -0.00000 -0.00001 -0.00001 -0.24472 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.151820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006085 0.003730 0.003846 2 6 0 0.001999 0.004492 1.541105 3 7 0 1.326039 -0.017934 1.911364 4 6 0 2.210898 -0.047652 0.815769 5 8 0 3.416290 -0.021909 0.880815 6 7 0 1.415632 -0.119807 -0.296861 7 1 0 1.819028 0.054056 -1.203124 8 1 0 1.652446 -0.019829 2.866039 9 8 0 -0.959600 0.019746 2.269337 10 6 0 -0.874765 -1.108584 -0.574202 11 1 0 -1.899724 -0.993444 -0.219882 12 1 0 -0.877252 -1.066064 -1.665048 13 1 0 -0.503833 -2.087446 -0.266115 14 1 0 -0.391817 0.978924 -0.316567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537281 0.000000 3 N 2.326725 1.375019 0.000000 4 C 2.361540 2.325525 1.408611 0.000000 5 O 3.533041 3.477652 2.330492 1.207420 0.000000 6 N 1.458412 2.322053 2.212389 1.369525 2.323604 7 H 2.188686 3.291633 3.154086 2.059086 2.626751 8 H 3.308086 2.116605 1.008935 2.125147 2.655610 9 O 2.458027 1.206328 2.313809 3.488475 4.591093 10 C 1.525119 2.546013 3.494438 3.546676 4.659516 11 H 2.151808 2.777319 3.987403 4.343305 5.515017 12 H 2.165318 3.492649 4.329411 4.090023 5.099626 13 H 2.166483 2.810359 3.517489 3.563845 4.577036 14 H 1.096566 2.134375 2.984700 3.018305 4.115466 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173329 4.073242 0.000000 9 O 3.499511 4.447464 2.679628 0.000000 10 C 2.510083 3.000633 4.405388 3.060399 0.000000 11 H 3.429395 3.986620 4.805075 2.847209 1.090569 12 H 2.832782 2.956006 5.293839 4.082298 1.091678 13 H 2.748981 3.295406 4.328391 3.328138 1.091182 14 H 2.115294 2.555230 3.912224 2.815901 2.158079 11 12 13 14 11 H 0.000000 12 H 1.771787 0.000000 13 H 1.774116 1.771913 0.000000 14 H 2.484626 2.497204 3.068830 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815173 -0.623077 0.434144 2 6 0 0.675981 0.870914 0.099707 3 7 0 -0.660632 1.079373 -0.146644 4 6 0 -1.437435 -0.090227 -0.033509 5 8 0 -2.637070 -0.155468 -0.153852 6 7 0 -0.547566 -1.098645 0.224998 7 1 0 -0.891360 -1.988872 0.546825 8 1 0 -1.064246 1.971022 -0.391608 9 8 0 1.561803 1.688857 0.060780 10 6 0 1.867134 -1.317348 -0.424549 11 1 0 2.834455 -0.835410 -0.278382 12 1 0 1.957099 -2.369001 -0.145816 13 1 0 1.601631 -1.260146 -1.481391 14 1 0 1.096824 -0.691375 1.491720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046049 1.8724294 1.3021505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4662923604 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -416.170227732 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000147 -0.000000636 -0.000000085 2 6 0.000000671 0.000000527 -0.000000882 3 7 -0.000000187 0.000000772 -0.000000343 4 6 0.000000013 0.000000643 -0.000000243 5 8 0.000000082 0.000000780 -0.000000073 6 7 -0.000000282 -0.000000028 0.000000406 7 1 -0.000000145 -0.000000455 -0.000000061 8 1 -0.000000088 0.000001308 -0.000000090 9 8 -0.000000422 0.000000486 0.000000210 10 6 -0.000000142 -0.000000670 0.000000127 11 1 0.000000219 -0.000000780 0.000000306 12 1 0.000000158 -0.000001159 0.000000413 13 1 0.000000369 -0.000000453 0.000000769 14 1 -0.000000394 -0.000000334 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000119 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.77D-12 DEPred=-3.15D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 6.59D-05 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00275 0.00371 0.00842 0.01656 Eigenvalues --- 0.02791 0.04626 0.04899 0.05521 0.05576 Eigenvalues --- 0.05706 0.07205 0.12035 0.15115 0.15682 Eigenvalues --- 0.15867 0.16041 0.16144 0.22824 0.24763 Eigenvalues --- 0.25644 0.26777 0.29454 0.31027 0.33564 Eigenvalues --- 0.34236 0.34361 0.34553 0.35796 0.42077 Eigenvalues --- 0.45534 0.46193 0.46680 0.50760 0.91982 Eigenvalues --- 0.98663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.84480063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28921387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90504 -0.00000 0.00000 -0.00000 -0.00000 2.90504 R2 2.75600 -0.00000 0.00000 -0.00000 -0.00000 2.75600 R3 2.88206 0.00000 0.00000 0.00000 0.00000 2.88206 R4 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R5 2.59841 -0.00000 0.00000 -0.00000 -0.00000 2.59841 R6 2.27963 0.00000 0.00000 0.00000 0.00000 2.27963 R7 2.66189 -0.00000 0.00000 -0.00000 -0.00000 2.66189 R8 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 R9 2.28169 0.00000 0.00000 0.00000 0.00000 2.28169 R10 2.58803 -0.00000 0.00000 -0.00000 -0.00000 2.58803 R11 1.90316 -0.00000 0.00000 -0.00000 -0.00000 1.90316 R12 2.06088 -0.00000 0.00000 -0.00000 -0.00000 2.06088 R13 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R14 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A1 1.77328 -0.00000 0.00000 -0.00000 -0.00000 1.77328 A2 1.96316 0.00000 0.00000 0.00000 0.00000 1.96316 A3 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86879 A4 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A5 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A6 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A7 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 A8 2.21365 -0.00000 0.00000 -0.00000 -0.00000 2.21365 A9 2.22085 -0.00000 0.00000 -0.00000 -0.00000 2.22085 A10 1.97773 0.00000 0.00000 -0.00000 -0.00000 1.97773 A11 2.17286 -0.00000 0.00000 -0.00000 -0.00000 2.17286 A12 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A13 2.19540 0.00000 0.00000 0.00000 0.00000 2.19540 A14 1.84235 -0.00000 0.00000 -0.00000 -0.00000 1.84235 A15 2.24542 0.00000 0.00000 0.00000 0.00000 2.24542 A16 1.97589 0.00000 0.00000 0.00000 0.00000 1.97589 A17 2.16686 -0.00000 0.00000 0.00000 0.00000 2.16686 A18 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A19 1.91258 0.00000 0.00000 -0.00000 -0.00000 1.91258 A20 1.93010 -0.00000 0.00000 0.00000 0.00000 1.93010 A21 1.93224 -0.00000 0.00000 -0.00000 -0.00000 1.93224 A22 1.89483 0.00000 0.00000 0.00000 0.00000 1.89483 A23 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A24 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 D1 0.06938 -0.00000 0.00000 0.00000 0.00000 0.06938 D2 -3.07054 -0.00000 0.00000 0.00000 0.00000 -3.07054 D3 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 D4 -0.92478 0.00000 0.00000 0.00000 0.00000 -0.92478 D5 -1.96300 -0.00000 0.00000 0.00000 0.00000 -1.96300 D6 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D7 -0.11107 0.00000 0.00000 -0.00000 -0.00000 -0.11107 D8 -2.88823 0.00000 0.00000 -0.00001 -0.00001 -2.88823 D9 -2.23204 -0.00000 0.00000 -0.00000 -0.00000 -2.23204 D10 1.27399 -0.00000 0.00000 -0.00001 -0.00001 1.27398 D11 1.87093 -0.00000 0.00000 -0.00000 -0.00000 1.87093 D12 -0.90623 -0.00000 0.00000 -0.00001 -0.00001 -0.90624 D13 1.03003 -0.00000 0.00000 -0.00000 -0.00000 1.03003 D14 3.11822 0.00000 0.00000 -0.00000 -0.00000 3.11822 D15 -1.06482 0.00000 0.00000 -0.00000 -0.00000 -1.06482 D16 3.04331 -0.00000 0.00000 -0.00000 -0.00000 3.04330 D17 -1.15169 -0.00000 0.00000 -0.00000 -0.00000 -1.15169 D18 0.94846 -0.00000 0.00000 -0.00000 -0.00000 0.94845 D19 -1.04818 0.00000 0.00000 -0.00000 -0.00000 -1.04818 D20 1.04000 0.00000 0.00000 0.00000 0.00000 1.04001 D21 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D22 -0.01078 0.00000 0.00000 -0.00000 -0.00000 -0.01078 D23 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D24 3.12913 0.00000 0.00000 -0.00000 -0.00000 3.12913 D25 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D26 3.09141 -0.00000 0.00000 0.00000 0.00000 3.09141 D27 -0.05751 -0.00000 0.00000 0.00000 0.00000 -0.05751 D28 -0.05702 0.00000 0.00000 0.00000 0.00000 -0.05701 D29 3.07724 0.00000 0.00000 0.00000 0.00000 3.07725 D30 0.10793 -0.00000 0.00000 -0.00000 -0.00000 0.10793 D31 2.90449 -0.00000 0.00000 0.00001 0.00001 2.90449 D32 -3.04128 -0.00000 0.00000 -0.00000 -0.00000 -3.04128 D33 -0.24472 -0.00000 0.00000 0.00000 0.00000 -0.24472 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.254204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006085 0.003729 0.003846 2 6 0 0.002000 0.004491 1.541105 3 7 0 1.326040 -0.017933 1.911364 4 6 0 2.210898 -0.047651 0.815769 5 8 0 3.416290 -0.021908 0.880815 6 7 0 1.415632 -0.119807 -0.296860 7 1 0 1.819028 0.054052 -1.203124 8 1 0 1.652446 -0.019826 2.866039 9 8 0 -0.959599 0.019744 2.269337 10 6 0 -0.874766 -1.108584 -0.574203 11 1 0 -1.899724 -0.993444 -0.219881 12 1 0 -0.877254 -1.066062 -1.665049 13 1 0 -0.503833 -2.087446 -0.266118 14 1 0 -0.391817 0.978924 -0.316565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537280 0.000000 3 N 2.326725 1.375019 0.000000 4 C 2.361540 2.325524 1.408611 0.000000 5 O 3.533042 3.477651 2.330492 1.207420 0.000000 6 N 1.458412 2.322051 2.212388 1.369525 2.323604 7 H 2.188686 3.291632 3.154086 2.059086 2.626751 8 H 3.308085 2.116605 1.008935 2.125147 2.655610 9 O 2.458027 1.206328 2.313808 3.488475 4.591093 10 C 1.525119 2.546013 3.494440 3.546678 4.659518 11 H 2.151808 2.777319 3.987403 4.343306 5.515018 12 H 2.165318 3.492649 4.329412 4.090025 5.099628 13 H 2.166483 2.810360 3.517492 3.563848 4.577038 14 H 1.096566 2.134373 2.984699 3.018305 4.115467 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173328 4.073242 0.000000 9 O 3.499510 4.447464 2.679627 0.000000 10 C 2.510084 3.000631 4.405390 3.060399 0.000000 11 H 3.429396 3.986619 4.805076 2.847209 1.090569 12 H 2.832784 2.956004 5.293841 4.082298 1.091677 13 H 2.748981 3.295402 4.328395 3.328139 1.091182 14 H 2.115295 2.555232 3.912223 2.815900 2.158079 11 12 13 14 11 H 0.000000 12 H 1.771787 0.000000 13 H 1.774116 1.771913 0.000000 14 H 2.484626 2.497204 3.068830 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815174 -0.623076 0.434144 2 6 0 0.675980 0.870914 0.099707 3 7 0 -0.660633 1.079373 -0.146643 4 6 0 -1.437435 -0.090228 -0.033508 5 8 0 -2.637070 -0.155470 -0.153853 6 7 0 -0.547565 -1.098645 0.224998 7 1 0 -0.891357 -1.988873 0.546820 8 1 0 -1.064248 1.971021 -0.391605 9 8 0 1.561801 1.688858 0.060779 10 6 0 1.867136 -1.317347 -0.424548 11 1 0 2.834456 -0.835407 -0.278381 12 1 0 1.957103 -2.368999 -0.145813 13 1 0 1.601633 -1.260148 -1.481390 14 1 0 1.096824 -0.691372 1.491720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046057 1.8724291 1.3021502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4662981078 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -416.170227732 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000071 -0.000000444 -0.000000094 2 6 -0.000000377 0.000000476 -0.000000104 3 7 0.000000024 0.000000820 -0.000000135 4 6 0.000000399 0.000000503 -0.000000102 5 8 -0.000000196 0.000000841 -0.000000170 6 7 -0.000000121 -0.000000120 -0.000000174 7 1 -0.000000075 -0.000000403 -0.000000162 8 1 -0.000000052 0.000001291 -0.000000054 9 8 -0.000000014 0.000000490 -0.000000174 10 6 0.000000132 -0.000000669 0.000000273 11 1 0.000000152 -0.000000744 0.000000308 12 1 0.000000149 -0.000001147 0.000000351 13 1 0.000000360 -0.000000482 0.000000766 14 1 -0.000000310 -0.000000411 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000050 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.17D-12 DEPred=-2.25D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.70D-05 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00276 0.00360 0.00742 0.01631 Eigenvalues --- 0.02727 0.04626 0.04750 0.05291 0.05571 Eigenvalues --- 0.05723 0.07212 0.11992 0.15143 0.15424 Eigenvalues --- 0.15790 0.16044 0.16152 0.22727 0.24501 Eigenvalues --- 0.25709 0.27524 0.29405 0.29834 0.33444 Eigenvalues --- 0.34222 0.34361 0.34499 0.35631 0.43482 Eigenvalues --- 0.45839 0.46382 0.47147 0.56231 0.95673 Eigenvalues --- 0.99099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.10709191D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43997008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90504 -0.00000 0.00000 -0.00000 -0.00000 2.90504 R2 2.75600 0.00000 0.00000 0.00000 0.00000 2.75600 R3 2.88206 -0.00000 0.00000 -0.00000 -0.00000 2.88206 R4 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R5 2.59841 0.00000 0.00000 0.00000 0.00000 2.59841 R6 2.27963 -0.00000 0.00000 0.00000 0.00000 2.27963 R7 2.66189 0.00000 0.00000 0.00000 0.00000 2.66189 R8 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 R9 2.28169 -0.00000 0.00000 -0.00000 -0.00000 2.28169 R10 2.58803 0.00000 0.00000 0.00000 0.00000 2.58803 R11 1.90316 0.00000 0.00000 0.00000 0.00000 1.90316 R12 2.06088 -0.00000 0.00000 -0.00000 -0.00000 2.06088 R13 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R14 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A1 1.77328 0.00000 0.00000 0.00000 0.00000 1.77328 A2 1.96316 0.00000 0.00000 0.00000 0.00000 1.96316 A3 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86879 A4 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99910 A5 1.93692 0.00000 0.00000 -0.00000 -0.00000 1.93692 A6 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A7 1.84869 -0.00000 0.00000 -0.00000 -0.00000 1.84869 A8 2.21365 0.00000 0.00000 0.00000 0.00000 2.21365 A9 2.22085 0.00000 0.00000 -0.00000 -0.00000 2.22085 A10 1.97773 0.00000 0.00000 0.00000 0.00000 1.97773 A11 2.17286 -0.00000 0.00000 -0.00000 -0.00000 2.17286 A12 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A13 2.19540 0.00000 0.00000 0.00000 0.00000 2.19540 A14 1.84235 -0.00000 0.00000 -0.00000 -0.00000 1.84234 A15 2.24542 0.00000 0.00000 0.00000 0.00000 2.24542 A16 1.97589 0.00000 0.00000 -0.00000 -0.00000 1.97589 A17 2.16686 -0.00000 0.00000 -0.00000 -0.00000 2.16686 A18 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A19 1.91258 -0.00000 0.00000 -0.00000 -0.00000 1.91258 A20 1.93010 -0.00000 0.00000 -0.00000 -0.00000 1.93010 A21 1.93224 -0.00000 0.00000 -0.00000 -0.00000 1.93224 A22 1.89483 0.00000 0.00000 0.00000 0.00000 1.89483 A23 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A24 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 D1 0.06938 -0.00000 0.00000 0.00000 0.00000 0.06938 D2 -3.07054 -0.00000 0.00000 0.00000 0.00000 -3.07054 D3 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 D4 -0.92478 0.00000 0.00000 0.00000 0.00000 -0.92477 D5 -1.96300 -0.00000 0.00000 0.00000 0.00000 -1.96300 D6 1.18027 -0.00000 0.00000 0.00000 0.00000 1.18027 D7 -0.11107 0.00000 0.00000 -0.00000 -0.00000 -0.11107 D8 -2.88823 0.00000 0.00000 0.00000 0.00000 -2.88823 D9 -2.23204 -0.00000 0.00000 -0.00000 -0.00000 -2.23204 D10 1.27398 -0.00000 0.00000 0.00000 0.00000 1.27399 D11 1.87093 -0.00000 0.00000 -0.00000 -0.00000 1.87092 D12 -0.90624 -0.00000 0.00000 0.00000 0.00000 -0.90623 D13 1.03003 -0.00000 0.00000 -0.00000 -0.00000 1.03003 D14 3.11822 -0.00000 0.00000 -0.00000 -0.00000 3.11822 D15 -1.06482 -0.00000 0.00000 -0.00000 -0.00000 -1.06482 D16 3.04330 0.00000 0.00000 0.00000 0.00000 3.04330 D17 -1.15169 0.00000 0.00000 0.00000 0.00000 -1.15169 D18 0.94845 0.00000 0.00000 0.00000 0.00000 0.94846 D19 -1.04818 0.00000 0.00000 0.00000 0.00000 -1.04818 D20 1.04001 0.00000 0.00000 0.00000 0.00000 1.04001 D21 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D22 -0.01078 0.00000 0.00000 -0.00000 -0.00000 -0.01078 D23 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D24 3.12913 -0.00000 0.00000 0.00000 0.00000 3.12913 D25 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D26 3.09141 -0.00000 0.00000 -0.00000 -0.00000 3.09141 D27 -0.05751 0.00000 0.00000 -0.00000 -0.00000 -0.05752 D28 -0.05701 -0.00000 0.00000 -0.00000 -0.00000 -0.05701 D29 3.07725 0.00000 0.00000 -0.00000 -0.00000 3.07724 D30 0.10793 -0.00000 0.00000 0.00000 0.00000 0.10793 D31 2.90449 -0.00000 0.00000 -0.00000 -0.00000 2.90449 D32 -3.04128 0.00000 0.00000 0.00000 0.00000 -3.04128 D33 -0.24472 0.00000 0.00000 -0.00000 -0.00000 -0.24472 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.283393D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4584 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5251 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.375 -DE/DX = 0.0 ! ! R6 R(2,9) 1.2063 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2074 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3695 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0071 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.6013 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.4806 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.0736 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.5397 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.9772 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.7245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.922 -DE/DX = 0.0 ! ! A8 A(1,2,9) 126.8328 -DE/DX = 0.0 ! ! A9 A(3,2,9) 127.2451 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3155 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.4958 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1874 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.7869 -DE/DX = 0.0 ! ! A14 A(3,4,6) 105.5586 -DE/DX = 0.0 ! ! A15 A(5,4,6) 128.653 -DE/DX = 0.0 ! ! A16 A(1,6,4) 113.21 -DE/DX = 0.0 ! ! A17 A(1,6,7) 124.1519 -DE/DX = 0.0 ! ! A18 A(4,6,7) 119.2999 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.583 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.5865 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.709 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.5659 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.812 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.5324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.975 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -175.929 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 126.9183 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -52.9857 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -112.4717 -DE/DX = 0.0 ! ! D6 D(14,1,2,9) 67.6243 -DE/DX = 0.0 ! ! D7 D(2,1,6,4) -6.3639 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -165.4835 -DE/DX = 0.0 ! ! D9 D(10,1,6,4) -127.8865 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 72.9939 -DE/DX = 0.0 ! ! D11 D(14,1,6,4) 107.1961 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) -51.9235 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 59.0162 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) 178.6606 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -61.0099 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.3685 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -65.987 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 54.3424 -DE/DX = 0.0 ! ! D19 D(14,1,10,11) -60.0566 -DE/DX = 0.0 ! ! D20 D(14,1,10,12) 59.5879 -DE/DX = 0.0 ! ! D21 D(14,1,10,13) 179.9174 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.6176 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 179.7844 -DE/DX = 0.0 ! ! D24 D(9,2,3,4) 179.2859 -DE/DX = 0.0 ! ! D25 D(9,2,3,8) -0.3121 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 177.1248 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) -3.2953 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -3.2667 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 176.3132 -DE/DX = 0.0 ! ! D30 D(3,4,6,1) 6.184 -DE/DX = 0.0 ! ! D31 D(3,4,6,7) 166.4153 -DE/DX = 0.0 ! ! D32 D(5,4,6,1) -174.2525 -DE/DX = 0.0 ! ! D33 D(5,4,6,7) -14.0212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006085 0.003729 0.003846 2 6 0 0.002000 0.004491 1.541105 3 7 0 1.326040 -0.017933 1.911364 4 6 0 2.210898 -0.047651 0.815769 5 8 0 3.416290 -0.021908 0.880815 6 7 0 1.415632 -0.119807 -0.296860 7 1 0 1.819028 0.054052 -1.203124 8 1 0 1.652446 -0.019826 2.866039 9 8 0 -0.959599 0.019744 2.269337 10 6 0 -0.874766 -1.108584 -0.574203 11 1 0 -1.899724 -0.993444 -0.219881 12 1 0 -0.877254 -1.066062 -1.665049 13 1 0 -0.503833 -2.087446 -0.266118 14 1 0 -0.391817 0.978924 -0.316565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537280 0.000000 3 N 2.326725 1.375019 0.000000 4 C 2.361540 2.325524 1.408611 0.000000 5 O 3.533042 3.477651 2.330492 1.207420 0.000000 6 N 1.458412 2.322051 2.212388 1.369525 2.323604 7 H 2.188686 3.291632 3.154086 2.059086 2.626751 8 H 3.308085 2.116605 1.008935 2.125147 2.655610 9 O 2.458027 1.206328 2.313808 3.488475 4.591093 10 C 1.525119 2.546013 3.494440 3.546678 4.659518 11 H 2.151808 2.777319 3.987403 4.343306 5.515018 12 H 2.165318 3.492649 4.329412 4.090025 5.099628 13 H 2.166483 2.810360 3.517492 3.563848 4.577038 14 H 1.096566 2.134373 2.984699 3.018305 4.115467 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173328 4.073242 0.000000 9 O 3.499510 4.447464 2.679627 0.000000 10 C 2.510084 3.000631 4.405390 3.060399 0.000000 11 H 3.429396 3.986619 4.805076 2.847209 1.090569 12 H 2.832784 2.956004 5.293841 4.082298 1.091677 13 H 2.748981 3.295402 4.328395 3.328139 1.091182 14 H 2.115295 2.555232 3.912223 2.815900 2.158079 11 12 13 14 11 H 0.000000 12 H 1.771787 0.000000 13 H 1.774116 1.771913 0.000000 14 H 2.484626 2.497204 3.068830 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815174 -0.623076 0.434144 2 6 0 0.675980 0.870914 0.099707 3 7 0 -0.660633 1.079373 -0.146643 4 6 0 -1.437435 -0.090228 -0.033508 5 8 0 -2.637070 -0.155470 -0.153853 6 7 0 -0.547565 -1.098645 0.224998 7 1 0 -0.891357 -1.988873 0.546820 8 1 0 -1.064248 1.971021 -0.391605 9 8 0 1.561801 1.688858 0.060779 10 6 0 1.867136 -1.317347 -0.424548 11 1 0 2.834456 -0.835407 -0.278381 12 1 0 1.957103 -2.368999 -0.145813 13 1 0 1.601633 -1.260148 -1.481390 14 1 0 1.096824 -0.691372 1.491720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046057 1.8724291 1.3021502 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12619 -19.11336 -14.37693 -14.36181 -10.32476 Alpha occ. eigenvalues -- -10.30696 -10.25094 -10.18951 -1.09386 -1.06802 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79516 -0.69536 -0.66597 Alpha occ. eigenvalues -- -0.62793 -0.54502 -0.52589 -0.51355 -0.47509 Alpha occ. eigenvalues -- -0.46419 -0.45114 -0.42405 -0.42039 -0.40472 Alpha occ. eigenvalues -- -0.39883 -0.31035 -0.30819 -0.28798 -0.28200 Alpha virt. eigenvalues -- -0.03256 -0.00876 0.00962 0.01663 0.02332 Alpha virt. eigenvalues -- 0.03124 0.04738 0.05064 0.05735 0.06161 Alpha virt. eigenvalues -- 0.06957 0.08595 0.09118 0.09370 0.10331 Alpha virt. eigenvalues -- 0.11592 0.12240 0.13648 0.14245 0.14387 Alpha virt. eigenvalues -- 0.15654 0.16483 0.17089 0.17916 0.19432 Alpha virt. eigenvalues -- 0.20047 0.20912 0.21362 0.22869 0.23706 Alpha virt. eigenvalues -- 0.24510 0.26011 0.26088 0.26500 0.27394 Alpha virt. eigenvalues -- 0.28796 0.29703 0.30586 0.31152 0.31407 Alpha virt. eigenvalues -- 0.31979 0.32453 0.33536 0.35810 0.38223 Alpha virt. eigenvalues -- 0.39898 0.40584 0.44002 0.45514 0.46100 Alpha virt. eigenvalues -- 0.48575 0.51441 0.52989 0.55605 0.55902 Alpha virt. eigenvalues -- 0.57472 0.59401 0.60900 0.61262 0.63264 Alpha virt. eigenvalues -- 0.63954 0.65231 0.66291 0.67350 0.69783 Alpha virt. eigenvalues -- 0.71320 0.72204 0.72230 0.75628 0.77426 Alpha virt. eigenvalues -- 0.79130 0.80830 0.83157 0.83846 0.84979 Alpha virt. eigenvalues -- 0.86424 0.91553 0.93098 0.95086 0.96196 Alpha virt. eigenvalues -- 1.00295 1.01777 1.02262 1.06691 1.07204 Alpha virt. eigenvalues -- 1.10628 1.10793 1.11399 1.12477 1.14805 Alpha virt. eigenvalues -- 1.15481 1.15744 1.19153 1.22082 1.23551 Alpha virt. eigenvalues -- 1.24643 1.27223 1.30469 1.31527 1.34611 Alpha virt. eigenvalues -- 1.36551 1.37941 1.40456 1.42471 1.45927 Alpha virt. eigenvalues -- 1.47526 1.50702 1.53906 1.59658 1.61831 Alpha virt. eigenvalues -- 1.65436 1.66878 1.71177 1.73139 1.74018 Alpha virt. eigenvalues -- 1.76868 1.81585 1.84279 1.85465 1.87497 Alpha virt. eigenvalues -- 1.89972 1.91833 1.93341 1.97170 1.99529 Alpha virt. eigenvalues -- 2.04058 2.09635 2.13565 2.17880 2.21277 Alpha virt. eigenvalues -- 2.23011 2.25702 2.27859 2.34568 2.37281 Alpha virt. eigenvalues -- 2.41999 2.45033 2.45546 2.55587 2.58778 Alpha virt. eigenvalues -- 2.61745 2.63313 2.65866 2.68535 2.72574 Alpha virt. eigenvalues -- 2.76417 2.79305 2.82899 2.85358 2.89218 Alpha virt. eigenvalues -- 2.91596 2.93885 3.06673 3.14725 3.22194 Alpha virt. eigenvalues -- 3.26180 3.26744 3.30913 3.32563 3.33225 Alpha virt. eigenvalues -- 3.39316 3.41913 3.44005 3.47521 3.49326 Alpha virt. eigenvalues -- 3.50851 3.52230 3.53328 3.57878 3.59061 Alpha virt. eigenvalues -- 3.63144 3.64157 3.66818 3.71315 3.75140 Alpha virt. eigenvalues -- 3.83154 3.89101 3.91923 3.99128 4.10317 Alpha virt. eigenvalues -- 4.21112 4.22801 4.26958 4.43998 4.85047 Alpha virt. eigenvalues -- 4.93297 4.93590 4.96528 4.98619 5.02187 Alpha virt. eigenvalues -- 5.02904 5.06315 5.08131 5.09529 5.12044 Alpha virt. eigenvalues -- 5.14686 5.28153 5.34915 5.38031 5.58137 Alpha virt. eigenvalues -- 5.65304 5.72494 6.08843 6.18980 6.81040 Alpha virt. eigenvalues -- 6.83432 6.84873 6.87300 7.06700 7.08399 Alpha virt. eigenvalues -- 7.22197 7.23191 7.28265 7.29830 23.89517 Alpha virt. eigenvalues -- 23.97662 24.02315 24.19543 35.58627 35.67977 Alpha virt. eigenvalues -- 50.02614 50.06866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348272 -0.115060 0.012930 -0.104383 0.020494 0.283073 2 C -0.115060 5.165979 0.341283 -0.035532 -0.003471 0.006513 3 N 0.012930 0.341283 6.411173 0.355302 -0.030649 -0.050287 4 C -0.104383 -0.035532 0.355302 4.535684 0.337877 0.435486 5 O 0.020494 -0.003471 -0.030649 0.337877 8.208262 -0.057221 6 N 0.283073 0.006513 -0.050287 0.435486 -0.057221 6.482223 7 H -0.065232 0.026730 0.003080 -0.041464 0.009473 0.395972 8 H 0.002167 -0.033377 0.381810 -0.039847 0.007257 0.009879 9 O 0.049576 0.308784 -0.051781 0.005307 0.000662 -0.000065 10 C 0.034840 0.039767 -0.012769 -0.022635 0.004139 -0.049293 11 H -0.017652 -0.013528 -0.000547 0.001483 0.000021 0.006450 12 H -0.053026 0.014747 -0.000482 -0.001788 0.000034 -0.004006 13 H -0.026291 -0.006933 0.000757 -0.002104 -0.000154 -0.001280 14 H 0.483013 -0.071006 0.007405 0.000619 0.001519 -0.069706 7 8 9 10 11 12 1 C -0.065232 0.002167 0.049576 0.034840 -0.017652 -0.053026 2 C 0.026730 -0.033377 0.308784 0.039767 -0.013528 0.014747 3 N 0.003080 0.381810 -0.051781 -0.012769 -0.000547 -0.000482 4 C -0.041464 -0.039847 0.005307 -0.022635 0.001483 -0.001788 5 O 0.009473 0.007257 0.000662 0.004139 0.000021 0.000034 6 N 0.395972 0.009879 -0.000065 -0.049293 0.006450 -0.004006 7 H 0.419435 0.000059 -0.000330 0.002282 -0.000167 0.001896 8 H 0.000059 0.394047 0.010329 0.003514 -0.000051 0.000036 9 O -0.000330 0.010329 8.186688 -0.040725 0.001317 -0.000172 10 C 0.002282 0.003514 -0.040725 5.292370 0.405001 0.414703 11 H -0.000167 -0.000051 0.001317 0.405001 0.514787 -0.026416 12 H 0.001896 0.000036 -0.000172 0.414703 -0.026416 0.567276 13 H 0.000203 -0.000104 0.000169 0.410304 -0.024440 -0.029370 14 H -0.003348 -0.000279 -0.005037 -0.050821 -0.002786 -0.006570 13 14 1 C -0.026291 0.483013 2 C -0.006933 -0.071006 3 N 0.000757 0.007405 4 C -0.002104 0.000619 5 O -0.000154 0.001519 6 N -0.001280 -0.069706 7 H 0.000203 -0.003348 8 H -0.000104 -0.000279 9 O 0.000169 -0.005037 10 C 0.410304 -0.050821 11 H -0.024440 -0.002786 12 H -0.029370 -0.006570 13 H 0.536242 0.006522 14 H 0.006522 0.592363 Mulliken charges: 1 1 C 0.147279 2 C 0.375105 3 N -0.367223 4 C 0.575996 5 O -0.498243 6 N -0.387739 7 H 0.251412 8 H 0.264558 9 O -0.464723 10 C -0.430677 11 H 0.156528 12 H 0.123138 13 H 0.136477 14 H 0.118111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265390 2 C 0.375105 3 N -0.102665 4 C 0.575996 5 O -0.498243 6 N -0.136326 9 O -0.464723 10 C -0.014535 Electronic spatial extent (au): = 892.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4346 Y= -2.2958 Z= 0.7893 Tot= 2.8199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0612 YY= -43.6243 ZZ= -45.2183 XY= -7.5779 XZ= -0.6865 YZ= -2.6813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4266 YY= 6.0103 ZZ= 4.4163 XY= -7.5779 XZ= -0.6865 YZ= -2.6813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7683 YYY= -6.3261 ZZZ= 1.0679 XYY= -17.9260 XXY= -5.5231 XXZ= 2.0500 XZZ= -0.4561 YZZ= 0.6865 YYZ= 1.5592 XYZ= 2.1467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6152 YYYY= -347.3595 ZZZZ= -78.2635 XXXY= -17.2310 XXXZ= -5.7662 YYYX= -17.0607 YYYZ= -16.1293 ZZZX= 2.2942 ZZZY= -2.1196 XXYY= -181.1818 XXZZ= -126.1871 YYZZ= -74.8191 XXYZ= -4.2975 YYXZ= 0.3862 ZZXY= 1.8748 N-N= 3.774662981078D+02 E-N=-1.728430127694D+03 KE= 4.146257858100D+02 B after Tr= 0.003222 -0.008009 -0.001196 Rot= 0.999998 -0.000036 0.000558 -0.001707 Ang= -0.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 N,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 H,3,B7,4,A6,5,D5,0 O,2,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53728007 B2=1.37501879 B3=1.40861141 B4=1.20742043 B5=1.36952514 B6=1.00710924 B7=1.00893459 B8=1.20632802 B9=1.52511911 B10=1.09056855 B11=1.09167741 B12=1.09118209 B13=1.09656645 A1=105.92198033 A2=113.31548668 A3=125.78688175 A4=128.65297928 A5=119.2999119 A6=122.18740716 A7=127.24509644 A8=112.48063041 A9=109.58303343 A10=110.5864683 A11=110.70898315 A12=107.07361845 D1=-0.61761324 D2=177.12483631 D3=-179.48170621 D4=-14.02115947 D5=-3.26667155 D6=179.28592092 D7=126.9183067 D8=59.01616942 D9=178.66063957 D10=-61.00986985 D11=-112.47166122 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C4H6N2O2\BESSELMAN\14-J un-2021\0\\#N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,Ve ryTight) Geom=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,reada nharm)\\C4H6O2N2 B3LYP/6-311+G(2d,p)\\0,1\C,-0.0060849628,0.0037291385 ,0.0038464349\C,0.001999815,0.0044914062,1.5411050587\N,1.3260397906,- 0.0179327742,1.9113643878\C,2.2108981125,-0.0476514439,0.8157692687\O, 3.4162903175,-0.02190793,0.880815361\N,1.4156320759,-0.1198068278,-0.2 968603428\H,1.8190275798,0.0540517568,-1.2031242557\H,1.6524460639,-0. 0198258293,2.866039397\O,-0.959598998,0.01974429,2.2693374171\C,-0.874 765934,-1.1085840001,-0.5742030096\H,-1.8997239233,-0.9934443509,-0.21 98814697\H,-0.8772535448,-1.06606228,-1.6650491451\H,-0.503833413,-2.0 874461113,-0.2661179668\H,-0.391817266,0.9789239982,-0.316565102\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-416.1702277\RMSD=8.260e-09\RMSF=4.5 87e-07\Dipole=-0.4910871,0.042209,-0.9939096\Quadrupole=-8.8639477,2.7 818463,6.0821014,0.3600999,4.349011,-0.8381134\PG=C01 [X(C4H6N2O2)]\\@ The archive entry for this job was punched. HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 58 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 56.1 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 14 09:13:07 2021. 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-5066/624959/Gau-174076.chk" ---------------------------- C4H6O2N2 B3LYP/6-311+G(2d,p) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0060849628,0.0037291385,0.0038464349 C,0,0.001999815,0.0044914062,1.5411050587 N,0,1.3260397906,-0.0179327742,1.9113643878 C,0,2.2108981125,-0.0476514439,0.8157692687 O,0,3.4162903175,-0.02190793,0.880815361 N,0,1.4156320759,-0.1198068278,-0.2968603428 H,0,1.8190275798,0.0540517568,-1.2031242557 H,0,1.6524460639,-0.0198258293,2.866039397 O,0,-0.959598998,0.01974429,2.2693374171 C,0,-0.874765934,-1.1085840001,-0.5742030096 H,0,-1.8997239233,-0.9934443509,-0.2198814697 H,0,-0.8772535448,-1.06606228,-1.6650491451 H,0,-0.503833413,-2.0874461113,-0.2661179668 H,0,-0.391817266,0.9789239982,-0.316565102 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) 1.5373 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4584 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5251 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.375 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2063 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0089 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2074 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3695 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0071 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.6013 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.4806 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.0736 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 114.5397 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.9772 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.7245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.922 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 126.8328 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 127.2451 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3155 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 124.4958 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 122.1874 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 125.7869 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 105.5586 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 128.653 calculate D2E/DX2 analytically ! ! A16 A(1,6,4) 113.21 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 124.1519 calculate D2E/DX2 analytically ! ! A18 A(4,6,7) 119.2999 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.583 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.5865 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 110.709 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.5659 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.812 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.5324 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.975 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -175.929 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 126.9183 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -52.9857 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -112.4717 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,9) 67.6243 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,4) -6.3639 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -165.4835 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,4) -127.8865 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) 72.9939 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,4) 107.1961 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,7) -51.9235 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 59.0162 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,12) 178.6606 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,13) -61.0099 calculate D2E/DX2 analytically ! ! D16 D(6,1,10,11) 174.3685 calculate D2E/DX2 analytically ! ! D17 D(6,1,10,12) -65.987 calculate D2E/DX2 analytically ! ! D18 D(6,1,10,13) 54.3424 calculate D2E/DX2 analytically ! ! D19 D(14,1,10,11) -60.0566 calculate D2E/DX2 analytically ! ! D20 D(14,1,10,12) 59.5879 calculate D2E/DX2 analytically ! ! D21 D(14,1,10,13) 179.9174 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -0.6176 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 179.7844 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,4) 179.2859 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,8) -0.3121 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 177.1248 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,6) -3.2953 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -3.2667 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) 176.3132 calculate D2E/DX2 analytically ! ! D30 D(3,4,6,1) 6.184 calculate D2E/DX2 analytically ! ! D31 D(3,4,6,7) 166.4153 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,1) -174.2525 calculate D2E/DX2 analytically ! ! D33 D(5,4,6,7) -14.0212 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 -0.006085 0.003729 0.003846 2 6 0 0.002000 0.004491 1.541105 3 7 0 1.326040 -0.017933 1.911364 4 6 0 2.210898 -0.047651 0.815769 5 8 0 3.416290 -0.021908 0.880815 6 7 0 1.415632 -0.119807 -0.296860 7 1 0 1.819028 0.054052 -1.203124 8 1 0 1.652446 -0.019826 2.866039 9 8 0 -0.959599 0.019744 2.269337 10 6 0 -0.874766 -1.108584 -0.574203 11 1 0 -1.899724 -0.993444 -0.219881 12 1 0 -0.877254 -1.066062 -1.665049 13 1 0 -0.503833 -2.087446 -0.266118 14 1 0 -0.391817 0.978924 -0.316565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537280 0.000000 3 N 2.326725 1.375019 0.000000 4 C 2.361540 2.325524 1.408611 0.000000 5 O 3.533042 3.477651 2.330492 1.207420 0.000000 6 N 1.458412 2.322051 2.212388 1.369525 2.323604 7 H 2.188686 3.291632 3.154086 2.059086 2.626751 8 H 3.308085 2.116605 1.008935 2.125147 2.655610 9 O 2.458027 1.206328 2.313808 3.488475 4.591093 10 C 1.525119 2.546013 3.494440 3.546678 4.659518 11 H 2.151808 2.777319 3.987403 4.343306 5.515018 12 H 2.165318 3.492649 4.329412 4.090025 5.099628 13 H 2.166483 2.810360 3.517492 3.563848 4.577038 14 H 1.096566 2.134373 2.984699 3.018305 4.115467 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173328 4.073242 0.000000 9 O 3.499510 4.447464 2.679627 0.000000 10 C 2.510084 3.000631 4.405390 3.060399 0.000000 11 H 3.429396 3.986619 4.805076 2.847209 1.090569 12 H 2.832784 2.956004 5.293841 4.082298 1.091677 13 H 2.748981 3.295402 4.328395 3.328139 1.091182 14 H 2.115295 2.555232 3.912223 2.815900 2.158079 11 12 13 14 11 H 0.000000 12 H 1.771787 0.000000 13 H 1.774116 1.771913 0.000000 14 H 2.484626 2.497204 3.068830 0.000000 Stoichiometry C4H6N2O2 Framework group C1[X(C4H6N2O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815174 -0.623076 0.434144 2 6 0 0.675980 0.870914 0.099707 3 7 0 -0.660633 1.079373 -0.146643 4 6 0 -1.437435 -0.090228 -0.033508 5 8 0 -2.637070 -0.155470 -0.153853 6 7 0 -0.547565 -1.098645 0.224998 7 1 0 -0.891357 -1.988873 0.546820 8 1 0 -1.064248 1.971021 -0.391605 9 8 0 1.561801 1.688858 0.060779 10 6 0 1.867136 -1.317347 -0.424548 11 1 0 2.834456 -0.835407 -0.278381 12 1 0 1.957103 -2.368999 -0.145813 13 1 0 1.601633 -1.260148 -1.481390 14 1 0 1.096824 -0.691372 1.491720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046057 1.8724291 1.3021502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 252 symmetry adapted basis functions of A symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4662981078 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -416.170227732 A.U. after 3 cycles NFock= 3 Conv=0.31D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55498433D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521316525. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.87D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.31D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12619 -19.11336 -14.37693 -14.36181 -10.32476 Alpha occ. eigenvalues -- -10.30696 -10.25094 -10.18951 -1.09386 -1.06802 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79516 -0.69536 -0.66597 Alpha occ. eigenvalues -- -0.62793 -0.54502 -0.52589 -0.51355 -0.47509 Alpha occ. eigenvalues -- -0.46419 -0.45114 -0.42405 -0.42039 -0.40472 Alpha occ. eigenvalues -- -0.39883 -0.31035 -0.30819 -0.28798 -0.28200 Alpha virt. eigenvalues -- -0.03256 -0.00876 0.00962 0.01663 0.02332 Alpha virt. eigenvalues -- 0.03124 0.04738 0.05064 0.05735 0.06161 Alpha virt. eigenvalues -- 0.06957 0.08595 0.09118 0.09370 0.10331 Alpha virt. eigenvalues -- 0.11592 0.12240 0.13648 0.14245 0.14387 Alpha virt. eigenvalues -- 0.15654 0.16483 0.17089 0.17916 0.19432 Alpha virt. eigenvalues -- 0.20047 0.20912 0.21362 0.22869 0.23706 Alpha virt. eigenvalues -- 0.24510 0.26011 0.26088 0.26500 0.27394 Alpha virt. eigenvalues -- 0.28796 0.29703 0.30586 0.31152 0.31407 Alpha virt. eigenvalues -- 0.31979 0.32453 0.33536 0.35810 0.38223 Alpha virt. eigenvalues -- 0.39898 0.40584 0.44002 0.45514 0.46100 Alpha virt. eigenvalues -- 0.48575 0.51441 0.52989 0.55605 0.55902 Alpha virt. eigenvalues -- 0.57472 0.59401 0.60900 0.61262 0.63264 Alpha virt. eigenvalues -- 0.63954 0.65231 0.66291 0.67350 0.69783 Alpha virt. eigenvalues -- 0.71320 0.72204 0.72231 0.75628 0.77426 Alpha virt. eigenvalues -- 0.79130 0.80830 0.83157 0.83846 0.84979 Alpha virt. eigenvalues -- 0.86424 0.91553 0.93098 0.95086 0.96196 Alpha virt. eigenvalues -- 1.00295 1.01777 1.02262 1.06691 1.07204 Alpha virt. eigenvalues -- 1.10628 1.10793 1.11399 1.12477 1.14805 Alpha virt. eigenvalues -- 1.15481 1.15744 1.19153 1.22082 1.23551 Alpha virt. eigenvalues -- 1.24643 1.27223 1.30469 1.31527 1.34611 Alpha virt. eigenvalues -- 1.36551 1.37941 1.40456 1.42471 1.45927 Alpha virt. eigenvalues -- 1.47526 1.50702 1.53906 1.59658 1.61831 Alpha virt. eigenvalues -- 1.65436 1.66878 1.71177 1.73139 1.74018 Alpha virt. eigenvalues -- 1.76868 1.81585 1.84279 1.85465 1.87497 Alpha virt. eigenvalues -- 1.89972 1.91833 1.93341 1.97170 1.99529 Alpha virt. eigenvalues -- 2.04058 2.09635 2.13565 2.17880 2.21277 Alpha virt. eigenvalues -- 2.23011 2.25702 2.27859 2.34568 2.37281 Alpha virt. eigenvalues -- 2.41999 2.45033 2.45546 2.55587 2.58778 Alpha virt. eigenvalues -- 2.61745 2.63313 2.65866 2.68535 2.72574 Alpha virt. eigenvalues -- 2.76417 2.79305 2.82899 2.85358 2.89218 Alpha virt. eigenvalues -- 2.91596 2.93885 3.06673 3.14725 3.22194 Alpha virt. eigenvalues -- 3.26180 3.26744 3.30913 3.32563 3.33225 Alpha virt. eigenvalues -- 3.39316 3.41913 3.44005 3.47521 3.49326 Alpha virt. eigenvalues -- 3.50851 3.52230 3.53328 3.57878 3.59061 Alpha virt. eigenvalues -- 3.63144 3.64157 3.66818 3.71315 3.75140 Alpha virt. eigenvalues -- 3.83154 3.89101 3.91923 3.99128 4.10317 Alpha virt. eigenvalues -- 4.21112 4.22801 4.26958 4.43998 4.85047 Alpha virt. eigenvalues -- 4.93297 4.93590 4.96528 4.98619 5.02187 Alpha virt. eigenvalues -- 5.02904 5.06315 5.08131 5.09529 5.12044 Alpha virt. eigenvalues -- 5.14686 5.28153 5.34915 5.38031 5.58137 Alpha virt. eigenvalues -- 5.65304 5.72494 6.08843 6.18980 6.81040 Alpha virt. eigenvalues -- 6.83432 6.84873 6.87300 7.06700 7.08399 Alpha virt. eigenvalues -- 7.22197 7.23191 7.28265 7.29830 23.89517 Alpha virt. eigenvalues -- 23.97662 24.02315 24.19543 35.58627 35.67977 Alpha virt. eigenvalues -- 50.02614 50.06866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348271 -0.115060 0.012930 -0.104382 0.020494 0.283073 2 C -0.115060 5.165977 0.341283 -0.035532 -0.003471 0.006513 3 N 0.012930 0.341283 6.411171 0.355302 -0.030649 -0.050287 4 C -0.104382 -0.035532 0.355302 4.535683 0.337877 0.435486 5 O 0.020494 -0.003471 -0.030649 0.337877 8.208263 -0.057221 6 N 0.283073 0.006513 -0.050287 0.435486 -0.057221 6.482223 7 H -0.065232 0.026730 0.003080 -0.041464 0.009473 0.395972 8 H 0.002167 -0.033377 0.381810 -0.039847 0.007257 0.009879 9 O 0.049576 0.308784 -0.051781 0.005307 0.000662 -0.000065 10 C 0.034840 0.039767 -0.012769 -0.022635 0.004139 -0.049293 11 H -0.017652 -0.013528 -0.000547 0.001483 0.000021 0.006450 12 H -0.053026 0.014747 -0.000482 -0.001788 0.000034 -0.004006 13 H -0.026291 -0.006933 0.000757 -0.002104 -0.000154 -0.001280 14 H 0.483013 -0.071006 0.007405 0.000619 0.001519 -0.069706 7 8 9 10 11 12 1 C -0.065232 0.002167 0.049576 0.034840 -0.017652 -0.053026 2 C 0.026730 -0.033377 0.308784 0.039767 -0.013528 0.014747 3 N 0.003080 0.381810 -0.051781 -0.012769 -0.000547 -0.000482 4 C -0.041464 -0.039847 0.005307 -0.022635 0.001483 -0.001788 5 O 0.009473 0.007257 0.000662 0.004139 0.000021 0.000034 6 N 0.395972 0.009879 -0.000065 -0.049293 0.006450 -0.004006 7 H 0.419435 0.000059 -0.000330 0.002282 -0.000167 0.001896 8 H 0.000059 0.394047 0.010329 0.003514 -0.000051 0.000036 9 O -0.000330 0.010329 8.186690 -0.040725 0.001317 -0.000172 10 C 0.002282 0.003514 -0.040725 5.292370 0.405001 0.414703 11 H -0.000167 -0.000051 0.001317 0.405001 0.514787 -0.026416 12 H 0.001896 0.000036 -0.000172 0.414703 -0.026416 0.567276 13 H 0.000203 -0.000104 0.000169 0.410304 -0.024440 -0.029370 14 H -0.003348 -0.000279 -0.005037 -0.050821 -0.002786 -0.006570 13 14 1 C -0.026291 0.483013 2 C -0.006933 -0.071006 3 N 0.000757 0.007405 4 C -0.002104 0.000619 5 O -0.000154 0.001519 6 N -0.001280 -0.069706 7 H 0.000203 -0.003348 8 H -0.000104 -0.000279 9 O 0.000169 -0.005037 10 C 0.410304 -0.050821 11 H -0.024440 -0.002786 12 H -0.029370 -0.006570 13 H 0.536242 0.006522 14 H 0.006522 0.592363 Mulliken charges: 1 1 C 0.147280 2 C 0.375106 3 N -0.367223 4 C 0.575997 5 O -0.498244 6 N -0.387739 7 H 0.251412 8 H 0.264558 9 O -0.464724 10 C -0.430678 11 H 0.156528 12 H 0.123138 13 H 0.136477 14 H 0.118111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265390 2 C 0.375106 3 N -0.102665 4 C 0.575997 5 O -0.498244 6 N -0.136326 9 O -0.464724 10 C -0.014535 APT charges: 1 1 C 0.244482 2 C 1.063863 3 N -0.808594 4 C 1.409083 5 O -0.887280 6 N -0.697240 7 H 0.212377 8 H 0.232995 9 O -0.794308 10 C 0.043280 11 H 0.017440 12 H -0.007616 13 H 0.003986 14 H -0.032468 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212014 2 C 1.063863 3 N -0.575599 4 C 1.409083 5 O -0.887280 6 N -0.484863 9 O -0.794308 10 C 0.057090 Electronic spatial extent (au): = 892.9520 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4346 Y= -2.2958 Z= 0.7893 Tot= 2.8199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0612 YY= -43.6243 ZZ= -45.2183 XY= -7.5779 XZ= -0.6865 YZ= -2.6813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4266 YY= 6.0103 ZZ= 4.4163 XY= -7.5779 XZ= -0.6865 YZ= -2.6813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7683 YYY= -6.3261 ZZZ= 1.0679 XYY= -17.9260 XXY= -5.5231 XXZ= 2.0500 XZZ= -0.4561 YZZ= 0.6865 YYZ= 1.5592 XYZ= 2.1467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6155 YYYY= -347.3596 ZZZZ= -78.2635 XXXY= -17.2311 XXXZ= -5.7663 YYYX= -17.0608 YYYZ= -16.1293 ZZZX= 2.2942 ZZZY= -2.1196 XXYY= -181.1818 XXZZ= -126.1871 YYZZ= -74.8191 XXYZ= -4.2975 YYXZ= 0.3862 ZZXY= 1.8749 N-N= 3.774662981078D+02 E-N=-1.728430128872D+03 KE= 4.146257904862D+02 Exact polarizability: 85.791 0.762 68.763 2.222 -1.813 47.528 Approx polarizability: 124.203 6.225 96.944 5.441 -3.689 70.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.5858 -3.0190 -0.0011 -0.0006 0.0005 4.5067 Low frequencies --- 93.9130 134.6936 221.2208 Diagonal vibrational polarizability: 17.4517151 23.7648428 29.0178015 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 93.9126 134.6935 221.2208 Red. masses -- 4.7652 9.0323 1.0428 Frc consts -- 0.0248 0.0965 0.0301 IR Inten -- 4.1162 0.8127 0.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.06 0.00 0.00 0.04 -0.01 -0.01 -0.01 2 6 0.02 0.02 0.04 -0.00 0.01 0.05 -0.00 -0.01 -0.00 3 7 0.04 -0.03 -0.08 -0.08 0.11 0.55 0.00 0.00 0.01 4 6 0.03 -0.03 0.01 -0.01 0.01 0.06 -0.01 0.00 -0.00 5 8 0.05 -0.07 -0.19 0.03 -0.07 -0.32 -0.01 0.02 -0.01 6 7 0.00 0.06 0.36 0.00 0.04 0.05 -0.01 -0.01 -0.01 7 1 0.05 -0.06 0.06 0.07 -0.19 -0.53 -0.02 -0.01 -0.02 8 1 0.04 -0.05 -0.17 -0.04 0.06 0.30 0.00 0.01 0.03 9 8 0.00 0.04 0.09 0.05 -0.07 -0.35 0.01 -0.02 0.02 10 6 -0.19 -0.00 -0.23 -0.01 0.00 0.04 0.02 0.02 -0.00 11 1 -0.13 -0.05 -0.46 -0.01 0.01 0.03 -0.12 0.42 -0.40 12 1 -0.16 -0.01 -0.27 0.00 0.00 0.04 0.46 0.15 0.36 13 1 -0.46 0.03 -0.16 -0.01 0.00 0.04 -0.26 -0.46 0.04 14 1 0.30 0.01 -0.01 0.01 -0.00 0.04 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 243.1597 365.3808 382.0774 Red. masses -- 2.8844 1.5058 7.5047 Frc consts -- 0.1005 0.1184 0.6455 IR Inten -- 5.3435 61.8787 16.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.09 -0.00 0.00 0.06 0.09 -0.17 -0.05 2 6 -0.01 -0.07 0.05 0.01 0.02 0.06 -0.01 -0.10 -0.01 3 7 0.02 -0.04 -0.05 0.01 -0.00 0.05 0.04 -0.18 0.06 4 6 -0.02 -0.01 -0.00 0.04 -0.00 -0.02 0.00 -0.04 0.06 5 8 -0.02 0.04 -0.01 0.04 0.00 -0.02 -0.01 0.39 -0.11 6 7 -0.05 -0.04 0.04 0.03 -0.07 -0.10 -0.05 -0.14 0.16 7 1 -0.11 0.06 0.26 -0.09 0.31 0.84 -0.03 -0.11 0.25 8 1 0.06 -0.06 -0.20 0.05 -0.05 -0.19 0.04 -0.18 0.07 9 8 0.07 -0.17 -0.07 -0.02 0.05 -0.03 -0.28 0.19 -0.06 10 6 0.05 0.28 -0.03 -0.08 -0.01 -0.01 0.23 -0.06 -0.05 11 1 -0.04 0.41 0.13 -0.04 -0.05 -0.16 0.14 0.05 0.15 12 1 0.21 0.22 -0.33 -0.10 -0.01 -0.02 0.33 -0.07 -0.13 13 1 0.09 0.55 -0.03 -0.23 -0.03 0.02 0.40 0.01 -0.09 14 1 -0.06 -0.11 0.08 -0.05 -0.06 0.06 0.17 -0.18 -0.07 7 8 9 A A A Frequencies -- 443.6165 552.7938 575.3783 Red. masses -- 2.2430 1.4541 2.0626 Frc consts -- 0.2601 0.2618 0.4023 IR Inten -- 21.5961 93.0815 63.9145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.16 -0.01 0.07 -0.02 -0.02 -0.12 0.05 2 6 -0.02 -0.00 -0.08 -0.02 0.02 -0.06 0.05 -0.04 0.08 3 7 -0.06 0.07 0.04 -0.02 -0.04 -0.03 0.07 0.04 -0.07 4 6 -0.05 0.04 0.03 0.02 -0.06 0.02 -0.01 0.10 -0.02 5 8 -0.04 -0.06 -0.05 0.02 0.06 -0.04 -0.00 -0.11 0.00 6 7 -0.04 0.04 0.08 0.03 -0.06 0.00 -0.07 0.07 0.00 7 1 -0.10 0.30 0.73 0.09 -0.02 0.18 -0.24 0.17 0.10 8 1 -0.04 0.07 -0.00 -0.28 0.09 0.88 0.12 0.29 0.77 9 8 0.05 -0.07 0.08 0.04 -0.04 0.01 -0.05 0.06 -0.06 10 6 0.13 -0.04 -0.03 -0.05 0.04 0.03 0.04 -0.03 -0.01 11 1 0.10 -0.02 0.16 -0.02 -0.02 0.00 -0.03 0.09 0.03 12 1 0.09 -0.02 0.06 -0.12 0.04 0.04 0.18 -0.04 -0.11 13 1 0.36 -0.11 -0.09 -0.07 0.03 0.03 0.04 0.05 -0.01 14 1 0.10 0.12 -0.17 -0.00 0.19 -0.01 -0.04 -0.24 0.05 10 11 12 A A A Frequencies -- 629.1281 665.1185 732.6426 Red. masses -- 9.9511 5.3867 4.5079 Frc consts -- 2.3206 1.4040 1.4256 IR Inten -- 13.7640 12.9126 5.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.10 -0.22 -0.11 -0.13 -0.10 -0.05 -0.08 2 6 0.32 0.19 -0.06 0.01 -0.04 -0.26 -0.12 0.25 0.28 3 7 0.18 -0.16 0.07 0.08 0.08 0.08 -0.11 0.08 -0.07 4 6 -0.21 -0.20 0.05 0.20 0.03 0.04 0.11 -0.09 -0.12 5 8 -0.26 -0.07 -0.03 0.27 -0.05 0.03 0.11 0.04 0.05 6 7 -0.22 -0.16 0.02 -0.11 -0.09 0.06 -0.07 -0.10 0.08 7 1 -0.02 -0.22 0.07 -0.30 -0.07 -0.10 -0.16 -0.11 -0.04 8 1 0.10 -0.22 -0.04 0.05 -0.00 -0.18 -0.49 -0.08 -0.04 9 8 0.33 0.34 0.00 -0.07 0.06 0.06 0.11 0.00 -0.08 10 6 -0.06 0.04 0.03 -0.16 0.08 0.07 0.04 -0.06 -0.06 11 1 -0.17 0.21 0.21 -0.34 0.35 0.38 -0.01 -0.02 0.16 12 1 0.10 0.06 0.03 0.10 0.08 0.01 0.03 -0.01 0.17 13 1 0.14 0.04 -0.02 0.14 0.13 -0.00 0.34 -0.25 -0.14 14 1 -0.19 -0.09 -0.08 -0.19 0.14 -0.13 0.00 -0.39 -0.13 13 14 15 A A A Frequencies -- 763.2262 808.6386 948.7913 Red. masses -- 9.5509 2.7995 2.1813 Frc consts -- 3.2779 1.0785 1.1569 IR Inten -- 13.5410 9.8762 11.4261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.04 -0.12 0.19 -0.00 -0.11 -0.02 2 6 -0.05 0.09 0.09 -0.01 0.09 -0.18 0.04 0.00 -0.01 3 7 -0.03 0.02 -0.23 -0.13 0.11 0.00 -0.10 -0.08 0.00 4 6 -0.05 0.14 0.75 0.00 -0.00 -0.01 0.00 0.00 -0.01 5 8 0.08 -0.04 -0.21 -0.00 0.01 0.00 -0.02 0.02 -0.00 6 7 0.01 -0.07 -0.17 -0.02 -0.07 -0.00 0.14 0.16 -0.01 7 1 0.10 -0.10 -0.14 -0.20 -0.03 -0.06 0.28 0.16 0.11 8 1 -0.18 -0.07 -0.30 -0.36 0.01 -0.02 -0.33 -0.19 -0.01 9 8 0.03 0.00 -0.02 0.07 0.04 0.04 0.03 0.02 0.00 10 6 0.02 -0.03 -0.02 0.10 -0.09 -0.01 -0.12 -0.05 0.03 11 1 -0.01 -0.00 0.05 0.09 0.00 -0.26 -0.37 0.37 0.36 12 1 0.04 -0.01 0.04 0.31 -0.19 -0.47 0.33 -0.04 -0.10 13 1 0.10 -0.09 -0.05 -0.28 0.27 0.10 0.16 0.13 -0.03 14 1 -0.04 -0.24 -0.03 -0.11 0.08 0.24 0.06 -0.28 -0.04 16 17 18 A A A Frequencies -- 989.0503 1048.7593 1115.4927 Red. masses -- 2.8728 1.6801 2.4781 Frc consts -- 1.6557 1.0888 1.8167 IR Inten -- 26.0830 26.0472 13.8647 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.01 0.12 -0.08 0.05 -0.12 0.10 0.23 2 6 -0.04 0.01 -0.00 0.05 -0.03 -0.07 -0.02 0.01 -0.08 3 7 0.05 0.23 -0.04 -0.07 0.01 -0.00 0.04 -0.01 0.02 4 6 -0.07 -0.05 -0.02 0.00 0.05 -0.01 -0.00 -0.04 0.00 5 8 -0.09 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 6 7 0.14 -0.16 0.04 -0.02 -0.04 -0.01 0.01 0.02 -0.04 7 1 0.41 -0.25 0.10 -0.29 0.04 -0.07 0.08 0.01 0.01 8 1 0.45 0.43 -0.01 -0.21 -0.05 0.00 0.12 0.03 0.06 9 8 -0.03 -0.00 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.01 10 6 -0.09 -0.00 0.03 -0.05 0.12 -0.01 0.00 -0.05 -0.19 11 1 -0.20 0.17 0.23 0.08 -0.17 0.11 -0.09 0.01 0.30 12 1 0.09 0.02 0.04 -0.37 0.20 0.43 0.14 0.07 0.24 13 1 0.10 0.03 -0.02 0.10 -0.26 -0.06 0.62 -0.34 -0.36 14 1 0.25 -0.10 -0.06 0.38 -0.41 -0.05 0.03 -0.03 0.18 19 20 21 A A A Frequencies -- 1126.7630 1191.2915 1292.0116 Red. masses -- 1.7370 2.3865 2.1415 Frc consts -- 1.2993 1.9955 2.1062 IR Inten -- 8.3047 62.9501 82.6730 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.07 0.01 -0.09 0.00 0.01 -0.07 -0.20 0.00 2 6 -0.05 0.03 0.04 0.15 -0.12 0.10 -0.10 0.11 0.00 3 7 0.01 -0.03 -0.00 -0.09 0.01 -0.02 0.03 -0.08 0.01 4 6 0.01 -0.00 0.01 -0.00 0.19 -0.04 -0.01 -0.01 0.01 5 8 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.04 0.01 -0.01 6 7 -0.08 -0.03 -0.05 0.04 -0.12 0.01 0.12 0.04 -0.00 7 1 -0.48 0.09 -0.11 0.18 -0.18 -0.03 -0.41 0.21 -0.08 8 1 0.08 -0.00 -0.01 -0.35 -0.11 -0.05 0.30 0.04 0.02 9 8 -0.00 -0.02 -0.00 0.00 0.04 -0.02 0.04 0.01 -0.00 10 6 -0.08 -0.07 0.01 0.00 -0.01 -0.04 0.01 0.06 -0.02 11 1 -0.26 0.26 0.23 -0.03 0.01 0.07 0.10 -0.15 0.04 12 1 0.29 -0.05 -0.08 0.03 0.01 0.01 -0.17 0.06 0.06 13 1 0.15 0.17 -0.03 0.09 -0.05 -0.06 -0.04 -0.20 -0.02 14 1 0.44 0.39 -0.04 0.24 0.77 -0.00 0.12 0.68 0.02 22 23 24 A A A Frequencies -- 1342.7521 1354.8664 1390.4176 Red. masses -- 1.6555 1.7319 2.6121 Frc consts -- 1.7586 1.8731 2.9753 IR Inten -- 50.6779 54.8443 93.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.01 -0.07 -0.01 0.02 0.12 -0.04 -0.00 2 6 -0.04 0.04 -0.03 -0.05 0.05 -0.03 -0.11 0.13 -0.04 3 7 -0.08 -0.10 0.01 0.19 0.03 0.02 0.06 -0.11 0.03 4 6 -0.01 0.10 -0.02 0.00 0.02 -0.01 -0.01 0.24 -0.05 5 8 0.04 -0.00 0.01 -0.05 -0.02 -0.00 -0.00 -0.04 0.01 6 7 0.01 -0.04 -0.00 -0.00 0.01 -0.02 -0.04 -0.07 0.02 7 1 0.09 -0.07 -0.01 0.11 -0.01 0.04 0.52 -0.25 0.11 8 1 0.51 0.17 0.05 -0.62 -0.35 -0.02 0.03 -0.13 0.03 9 8 0.04 0.02 0.01 -0.05 -0.04 0.00 0.01 -0.03 0.01 10 6 0.03 -0.02 0.05 0.02 -0.00 0.04 -0.08 0.04 0.01 11 1 0.03 0.04 -0.13 0.05 -0.02 -0.09 0.08 -0.25 -0.05 12 1 0.02 -0.08 -0.17 -0.00 -0.05 -0.12 0.29 0.05 -0.04 13 1 -0.08 0.06 0.08 -0.07 -0.00 0.06 0.26 -0.11 -0.09 14 1 0.64 -0.35 -0.21 0.59 -0.09 -0.16 -0.48 -0.01 0.16 25 26 27 A A A Frequencies -- 1412.2304 1422.8396 1494.2629 Red. masses -- 1.5253 1.6069 1.0578 Frc consts -- 1.7924 1.9167 1.3915 IR Inten -- 47.5795 20.6905 8.1522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.04 -0.09 0.03 -0.02 0.03 -0.02 2 6 -0.03 0.03 -0.02 -0.03 0.01 0.00 0.01 -0.00 0.00 3 7 0.04 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 4 6 0.01 0.10 -0.01 -0.02 -0.04 -0.01 0.00 -0.00 0.00 5 8 -0.04 -0.01 -0.00 0.07 0.00 0.01 -0.01 0.00 -0.00 6 7 0.07 -0.06 0.03 -0.14 0.07 -0.04 0.02 -0.01 0.01 7 1 -0.20 0.00 -0.06 0.63 -0.15 0.16 -0.09 0.02 -0.02 8 1 -0.05 -0.08 0.01 0.08 0.05 0.01 -0.00 -0.00 -0.00 9 8 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 10 6 0.08 -0.07 -0.07 0.06 0.00 -0.05 -0.01 0.02 -0.04 11 1 -0.24 0.43 0.33 -0.07 0.12 0.34 0.16 -0.47 0.46 12 1 -0.39 0.00 0.31 -0.22 0.04 0.20 0.54 0.09 0.12 13 1 -0.38 0.24 0.07 -0.37 0.02 0.07 -0.44 0.05 0.09 14 1 -0.25 -0.16 0.04 0.24 0.27 0.01 0.03 -0.08 -0.04 28 29 30 A A A Frequencies -- 1497.0863 1800.4950 1837.8202 Red. masses -- 1.0543 8.9408 11.4048 Frc consts -- 1.3923 17.0769 22.6958 IR Inten -- 1.5139 1012.7539 196.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 -0.04 -0.03 0.01 0.01 0.02 0.01 2 6 -0.01 0.00 -0.00 0.39 0.37 -0.02 -0.37 -0.33 0.01 3 7 0.00 -0.00 0.00 -0.10 -0.04 -0.01 -0.02 0.02 -0.01 4 6 -0.00 -0.01 0.00 0.42 -0.03 0.05 0.63 0.02 0.07 5 8 0.00 0.00 0.00 -0.23 -0.01 -0.03 -0.35 -0.02 -0.04 6 7 -0.00 0.01 -0.00 -0.08 0.02 -0.02 -0.09 0.03 -0.02 7 1 0.04 0.00 0.02 0.21 -0.07 0.05 0.32 -0.07 0.09 8 1 0.01 0.00 0.00 0.46 0.23 0.03 0.07 0.06 0.00 9 8 0.00 0.00 0.00 -0.24 -0.23 0.01 0.22 0.20 -0.01 10 6 -0.02 -0.04 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 11 1 0.08 -0.12 -0.34 0.00 0.04 -0.02 0.01 -0.04 -0.00 12 1 0.12 0.14 0.58 -0.07 0.01 0.06 0.05 -0.01 -0.04 13 1 0.17 0.67 -0.02 -0.01 0.03 -0.00 -0.00 -0.02 0.01 14 1 0.07 0.04 -0.02 0.09 0.08 -0.02 0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 3010.7378 3038.9279 3105.3688 Red. masses -- 1.0830 1.0344 1.1032 Frc consts -- 5.7842 5.6285 6.2678 IR Inten -- 14.9727 15.1897 15.6397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.01 0.03 -0.03 -0.03 -0.00 -0.07 0.06 11 1 -0.01 -0.01 -0.00 -0.44 -0.23 -0.07 0.22 0.09 0.05 12 1 -0.00 0.04 -0.01 -0.05 0.61 -0.17 -0.06 0.72 -0.19 13 1 -0.03 0.01 -0.09 0.15 -0.04 0.57 -0.16 0.02 -0.59 14 1 0.25 -0.08 0.96 0.01 -0.00 0.02 -0.02 0.01 -0.08 34 35 36 A A A Frequencies -- 3118.7415 3635.7811 3648.0227 Red. masses -- 1.1027 1.0799 1.0790 Frc consts -- 6.3191 8.4103 8.4603 IR Inten -- 9.3369 84.1221 50.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 0.03 -0.07 0.02 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.02 7 1 0.00 -0.00 -0.00 0.01 0.03 -0.01 0.33 0.89 -0.32 8 1 0.00 -0.00 -0.00 -0.40 0.88 -0.24 0.01 -0.03 0.01 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.07 -0.04 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.74 0.37 0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.03 0.15 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.12 -0.04 0.51 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.01 -0.00 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 114.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 500.676451 963.850215 1385.970090 X 0.996817 -0.079379 -0.007472 Y 0.079358 0.996842 -0.002961 Z 0.007683 0.002358 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17299 0.08986 0.06249 Rotational constants (GHZ): 3.60461 1.87243 1.30215 Zero-point vibrational energy 283715.3 (Joules/Mol) 67.80959 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.12 193.79 318.29 349.85 525.70 (Kelvin) 549.72 638.27 795.35 827.84 905.17 956.96 1054.11 1098.11 1163.45 1365.10 1423.02 1508.93 1604.95 1621.16 1714.00 1858.92 1931.92 1949.35 2000.50 2031.88 2047.15 2149.91 2153.97 2590.51 2644.21 4331.78 4372.34 4467.93 4487.17 5231.08 5248.69 Zero-point correction= 0.108061 (Hartree/Particle) Thermal correction to Energy= 0.115417 Thermal correction to Enthalpy= 0.116361 Thermal correction to Gibbs Free Energy= 0.076294 Sum of electronic and zero-point Energies= -416.062166 Sum of electronic and thermal Energies= -416.054811 Sum of electronic and thermal Enthalpies= -416.053866 Sum of electronic and thermal Free Energies= -416.093934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.425 26.849 84.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 27.994 Vibrational 70.648 20.887 16.225 Vibration 1 0.603 1.954 3.577 Vibration 2 0.613 1.919 2.878 Vibration 3 0.648 1.809 1.949 Vibration 4 0.659 1.774 1.780 Vibration 5 0.739 1.543 1.099 Vibration 6 0.752 1.508 1.031 Vibration 7 0.803 1.375 0.815 Vibration 8 0.908 1.134 0.538 Vibration 9 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.807512D-35 -35.092851 -80.804275 Total V=0 0.409191D+15 14.611926 33.645202 Vib (Bot) 0.576218D-48 -48.239413 -111.075354 Vib (Bot) 1 0.218780D+01 0.340007 0.782895 Vib (Bot) 2 0.151174D+01 0.179476 0.413259 Vib (Bot) 3 0.893687D+00 -0.048815 -0.112400 Vib (Bot) 4 0.805219D+00 -0.094086 -0.216641 Vib (Bot) 5 0.499836D+00 -0.301173 -0.693476 Vib (Bot) 6 0.472528D+00 -0.325572 -0.749658 Vib (Bot) 7 0.388561D+00 -0.410540 -0.945304 Vib (Bot) 8 0.283127D+00 -0.548018 -1.261858 Vib (Bot) 9 0.266063D+00 -0.575016 -1.324024 Vib (V=0) 0.291987D+02 1.465363 3.374124 Vib (V=0) 1 0.274421D+01 0.438417 1.009491 Vib (V=0) 2 0.209228D+01 0.320619 0.738253 Vib (V=0) 3 0.152405D+01 0.182999 0.421370 Vib (V=0) 4 0.144783D+01 0.160717 0.370064 Vib (V=0) 5 0.120699D+01 0.081704 0.188130 Vib (V=0) 6 0.118796D+01 0.074800 0.172234 Vib (V=0) 7 0.113323D+01 0.054318 0.125072 Vib (V=0) 8 0.107460D+01 0.031245 0.071945 Vib (V=0) 9 0.106638D+01 0.027913 0.064272 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478692D+08 7.680056 17.683983 Rotational 0.292756D+06 5.466506 12.587095 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.504634 Inertia moments : X= 140.20369 , Y= 269.90555 , Z= 388.11115 Representation : IIIr Representation, Ix < Iy < Iz 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 ================================================== 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) | 36| 35| 34| 33| 32| 31| 30| 29| 28| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 27| 26| 25| 24| 23| 22| 21| 20| 19| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 18| 17| 16| 15| 14| 13| 12| 11| 10| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 9| 8| 7| 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== 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 -0.108772D-02 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 -0.355776D-01 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.247849D-01 0.000000D+00 6 0.000000D+00 -0.189979D-02 0.000000D+00 0.000000D+00 -0.220993D-02 7 0.196000D-01 0.496045D-02 0.239945D-02 -0.120558D-01 -0.515074D-02 8 0.103443D-01 0.322051D-01 -0.725722D-02 0.221277D-01 0.824193D-02 9 0.127552D-01 0.143306D-02 -0.352604D+00 0.801491D+00 0.547811D-01 10 -0.125100D-01 -0.195573D-02 0.235330D+00 0.201000D+00 -0.559772D-01 11 0.850331D-01 0.174311D-01 0.102921D+00 0.191913D+00 0.423573D-01 12 -0.507425D-01 -0.138664D-01 0.269839D-02 0.366412D+00 0.522419D-02 13 0.892185D-02 -0.325134D-02 0.464187D-01 -0.676852D-01 0.317022D-01 14 -0.373138D-01 0.987902D-01 0.484341D-01 0.102720D+00 0.559387D-01 15 -0.129128D-01 0.777285D-01 -0.965037D-01 -0.129177D+00 -0.107910D+00 16 -0.125914D-01 0.219178D-01 0.886987D-01 -0.811802D-02 0.103949D+00 17 -0.345595D-01 -0.383928D-01 0.132676D-01 0.510223D-01 0.114571D-01 18 0.134269D-01 0.370969D-02 0.744528D-01 -0.755837D-01 0.161400D+00 19 0.231544D-01 0.288292D-01 0.247095D+00 0.115977D+00 0.216469D+00 20 -0.243063D-01 -0.835488D-02 0.264961D+00 0.776597D-01 0.347796D+00 21 0.115539D-01 0.419711D-01 0.288267D-01 0.237592D-01 -0.210947D-01 22 0.760910D-01 -0.259011D-01 -0.144011D-01 0.755732D-02 -0.144420D+00 23 0.180889D-01 0.239536D-01 0.216898D+00 0.878492D-01 0.267796D+00 24 0.773286D-02 -0.204651D-01 0.224044D-01 0.141775D-02 0.214818D-01 25 0.522892D-01 0.284242D-02 -0.104430D+00 -0.235497D-01 -0.104748D+00 26 -0.535261D-01 -0.106758D+00 0.144616D-01 0.837711D-02 -0.536748D-01 27 0.745774D-02 -0.334877D-01 0.157433D-01 0.000000D+00 -0.834058D-02 28 0.627451D-01 0.549176D+00 -0.311119D-01 -0.256468D-01 -0.702273D-01 29 0.112628D+00 0.678585D+00 -0.253625D-02 0.116102D-01 0.746152D-02 30 0.423868D+00 -0.116958D-01 0.728216D-01 0.362488D-01 0.366799D-01 31 0.296478D-01 0.504310D-02 0.456568D-02 0.000000D+00 -0.444379D-01 32 0.768850D+00 -0.151326D+00 -0.310765D-01 -0.212484D-01 0.303641D-01 33 0.131785D+00 -0.751384D-01 -0.752220D-01 -0.363948D-01 -0.212284D+00 34 -0.114816D-01 0.191195D-01 0.102521D+00 -0.424226D-01 0.610025D+00 35 -0.184622D+00 -0.882687D-01 -0.101733D-02 0.000000D+00 0.166220D-02 36 0.139619D+00 0.385890D-01 0.492405D-01 0.160509D-01 0.142223D-02 6 7 8 9 10 6 0.000000D+00 7 0.490187D-02 0.000000D+00 8 -0.317764D-01 0.580842D-02 0.000000D+00 9 0.178328D-01 0.886343D-02 -0.741309D-02 0.000000D+00 10 0.104510D+00 -0.937476D-02 0.426029D-02 -0.163343D+00 0.000000D+00 11 -0.251021D+00 0.619955D-02 0.178715D-01 0.548064D-01 -0.158159D+00 12 0.180954D+00 -0.819188D-02 -0.390121D-01 0.182908D+00 -0.320276D+00 13 -0.340513D-01 -0.106180D-01 -0.698825D-01 -0.939463D-01 0.792870D-01 14 -0.690537D-01 -0.161521D-01 0.372305D-01 -0.131848D-01 -0.539614D-01 15 0.304746D+00 0.116527D-01 -0.705444D-01 0.445308D-01 0.417661D-01 16 -0.569371D+00 0.115877D-02 0.144257D-01 -0.420026D-01 0.527722D-01 17 -0.461876D+00 -0.118472D+00 0.791831D-01 -0.123806D-01 -0.848773D-02 18 0.211136D+00 0.468156D-01 -0.430056D-01 -0.294658D-01 0.172662D+00 19 0.680703D-01 0.832003D-01 -0.100924D+00 -0.171350D+00 -0.573549D-01 20 0.229366D+00 0.610344D-01 -0.107034D+00 -0.137528D+00 0.861865D-01 21 0.110044D-01 0.418414D-02 0.142917D-01 -0.108912D-02 -0.113931D+00 22 0.110067D+00 0.144946D-01 -0.280299D-02 0.374054D-01 -0.277492D+00 23 0.102449D+00 -0.162152D+00 0.198531D+00 -0.449892D-01 -0.414175D-01 24 0.554334D-01 -0.484251D-01 0.126623D-01 -0.323501D-01 -0.173409D-01 25 -0.144094D+00 0.195731D+00 -0.280525D+00 0.160777D-01 0.600193D-01 26 -0.998876D-01 0.150366D+00 -0.208610D+00 0.193718D-01 -0.152140D+00 27 0.255117D-01 0.316855D-01 -0.257597D-01 0.810118D-02 -0.608513D-01 28 0.819675D-01 -0.126713D+00 0.155513D+00 0.861695D-02 -0.741380D-01 29 -0.918569D-01 0.865848D-01 -0.988723D-02 -0.258588D-02 0.490941D-01 30 -0.650876D-01 0.943189D-01 -0.157913D+00 0.154403D-02 -0.665324D-01 31 0.435880D-02 0.218861D-01 0.344901D-01 -0.154656D-02 -0.666826D-01 32 0.486148D-01 -0.108150D+00 0.451108D-01 -0.879543D-02 0.119088D+00 33 0.513267D-01 -0.756975D-01 0.876042D-01 -0.157652D-01 -0.117715D+00 34 -0.345947D-01 0.263380D-01 -0.213920D-01 0.177568D+00 0.551915D-01 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-0.452563D-01 0.410284D-01 0.643245D-01 -0.725798D-01 31 -0.136062D-01 0.825860D-02 0.863290D-01 0.626889D-01 -0.284800D-01 32 -0.124544D+00 0.381571D-01 0.422388D-01 -0.698411D-01 0.241952D-02 33 -0.745350D-01 -0.387933D-01 0.713765D-01 0.193406D+00 -0.222129D+00 34 -0.511570D-01 -0.604640D-01 0.211881D-01 -0.234329D+00 -0.250017D+00 35 0.211436D-01 -0.281546D-01 -0.114242D-01 0.546850D-02 -0.144033D-01 36 -0.221258D-01 0.565386D-01 -0.736951D-01 0.969323D-01 -0.151319D+00 21 22 23 24 25 21 0.000000D+00 22 0.381923D+00 0.000000D+00 23 -0.150550D+00 0.755723D-01 0.000000D+00 24 -0.466535D-01 -0.666807D-01 -0.597521D-02 0.000000D+00 25 0.256442D-01 0.132482D+00 -0.290955D-01 0.240334D-01 0.000000D+00 26 -0.261238D+00 -0.140412D+00 0.187368D+00 -0.774451D-01 0.453517D-01 27 -0.380844D+00 0.133269D+00 0.536509D-01 -0.404707D-01 0.182113D+00 28 -0.895938D-01 0.174000D+00 0.161024D+00 -0.600528D-01 0.127389D+00 29 0.925042D-01 -0.205642D+00 -0.351055D-01 0.108630D-01 -0.127326D-01 30 0.217030D+00 0.642227D-01 0.839752D-01 -0.400844D-02 0.716527D-01 31 -0.298828D+00 0.107085D+00 -0.192628D+00 0.113276D+00 -0.368681D+00 32 -0.300673D-01 -0.150601D-01 0.230206D-02 -0.122977D-01 0.197804D-01 33 -0.255008D+00 -0.172109D+00 -0.203910D-01 0.244627D-01 -0.761905D-01 34 -0.111444D+00 -0.784504D-01 -0.209633D+00 -0.141591D-01 0.885091D-01 35 0.103919D+00 -0.652402D-01 0.343344D-01 -0.133653D-01 0.602052D-01 36 -0.476358D-01 -0.121388D+00 -0.151103D-01 0.139329D-01 -0.653446D-01 26 27 28 29 30 26 0.000000D+00 27 -0.263006D+00 0.000000D+00 28 -0.597673D-01 0.133978D+00 0.000000D+00 29 0.167491D-01 -0.763633D-01 0.410432D-01 0.000000D+00 30 -0.124950D+00 -0.198363D+00 0.347744D-01 -0.812919D-01 0.000000D+00 31 0.295819D+00 0.779128D-01 0.602665D-01 -0.132989D-01 -0.391042D-01 32 0.590917D-01 0.228320D+00 -0.303119D-01 0.659163D-01 -0.309276D-01 33 -0.100776D+00 -0.369254D+00 0.559897D-01 -0.134918D+00 0.303661D+00 34 -0.364484D-01 -0.134729D+00 0.427466D-01 -0.228977D-01 -0.698126D-01 35 -0.197814D-02 -0.391009D-01 0.575420D-01 -0.458358D-01 0.932610D-02 36 0.442990D-01 -0.953568D-01 -0.818364D-02 -0.122298D-01 0.372784D-01 31 32 33 34 35 31 0.000000D+00 32 -0.118828D+00 0.000000D+00 33 0.344608D+00 -0.207507D+00 0.000000D+00 34 0.322546D-01 0.497221D-01 0.493722D-02 0.000000D+00 35 -0.194983D-01 -0.989258D-02 0.144134D-01 0.301034D-02 0.000000D+00 36 0.652629D-01 0.335516D-01 -0.282386D+00 0.498959D-01 -0.851147D-02 36 36 0.000000D+00 613 Coriolis couplings larger than .100D-02 along the X axis 611 Coriolis couplings larger than .100D-02 along the Y axis 619 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) -1.67618 0.53474 -0.35421 -0.21111 -0.55788 -1.62706 Q( 2) 1.46098 0.72018 0.33226 -0.18656 0.37999 1.58461 Q( 3) -0.90364 -0.74804 0.38175 0.04228 -0.25055 1.30907 Q( 4) -0.40973 -0.28729 1.40867 -0.31251 -0.37590 -0.89286 Q( 5) -2.71387 0.32750 -2.19846 0.46216 -0.35423 -2.41565 Q( 6) 2.07959 0.00303 2.30846 -0.55189 0.15347 0.08201 Q( 7) 1.21833 -1.51788 4.20317 -0.24698 0.02646 5.38155 Q( 8) -1.53479 1.17699 0.54536 -0.29711 -0.10862 -1.06679 Q( 9) -0.35303 0.17722 0.29959 0.42148 1.59085 -0.30569 Q( 10) -1.05473 1.13080 0.55614 -1.04457 0.05484 0.29330 Q( 11) 0.13363 -0.67695 -1.43911 -0.99195 -0.04195 -1.67622 Q( 12) 1.07904 -0.00132 0.36863 -0.03015 0.31763 0.93728 Q( 13) 0.33251 0.99851 -1.04631 0.24711 0.18788 -1.61122 Q( 14) 1.57307 -0.71445 0.63183 0.67266 0.02665 0.76042 Q( 15) -0.21461 0.02284 -1.22910 -0.48237 0.25963 0.58555 Q( 16) -0.75066 -0.99897 0.32172 0.32913 -0.71520 -0.61143 Q( 17) 2.34135 1.07907 3.67620 -0.64364 -0.90730 4.64272 Q( 18) 0.93670 1.51807 -0.30164 1.76346 1.56060 -0.06476 Q( 19) 3.28546 0.12166 1.61315 2.05233 -1.69059 -1.75159 Q( 20) -0.50959 -0.96934 4.40523 -2.16865 2.14119 3.58959 Q( 21) 9.37990 1.59929 0.05241 -1.81934 2.35253 9.58494 Q( 22) -3.76297 3.09252 -1.91271 -2.10252 0.35225 -4.79514 Q( 23) -9.85189 -2.73554 -9.28821 0.22561 -0.93815 -16.30109 Q( 24) 2.48917 0.66886 -0.86848 0.32970 0.31205 1.20279 Q( 25) -7.39748 -0.34536 1.75337 -1.37832 -0.40511 -4.91098 Q( 26) 1.01670 -4.30882 -20.90546 1.96092 1.22554 -16.98522 Q( 27) 5.99066 -13.30501 13.78599 0.22589 -0.08988 20.89204 Q( 28) 4.19758 -1.68069 0.71698 1.32135 0.81045 3.90121 Q( 29) -3.51616 -0.64683 -4.40697 -1.03250 -0.19955 -6.45755 Q( 30) -1.77922 2.66336 11.71460 1.23915 -1.15353 10.38769 Q( 31) 4.02688 8.81354 1.17278 1.21456 1.28274 4.24064 Q( 32) 4.43085 -2.04746 -7.89371 -0.89202 -0.14756 -5.63394 Q( 33) -11.66250 -2.90478 6.68414 1.10820 3.63046 -8.00975 Q( 34) -2.08599 0.85871 2.01361 -0.35918 -0.57716 0.26404 Q( 35) -0.73969 -0.01843 0.01391 -0.20558 0.08209 0.41108 Q( 36) -3.40085 3.84020 3.60725 2.03708 0.52681 7.30580 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00002 -0.00000 -0.00000 Q( 2) -0.00002 -0.00000 -0.00000 Q( 3) -0.00002 -0.00001 -0.00000 Q( 4) -0.00004 -0.00000 -0.00000 Q( 5) -0.00002 -0.00000 -0.00000 Q( 6) -0.00003 -0.00001 -0.00000 Q( 7) -0.00001 -0.00001 -0.00001 Q( 8) -0.00002 -0.00001 -0.00001 Q( 9) -0.00001 -0.00002 -0.00002 Q( 10) -0.00012 -0.00003 -0.00000 Q( 11) -0.00001 0.00000 -0.00000 Q( 12) 0.00008 0.00002 0.00000 Q( 13) -0.00003 0.00000 0.00000 Q( 14) -0.00002 -0.00001 -0.00000 Q( 15) -0.00003 0.00000 -0.00003 Q( 16) -0.00001 -0.00000 0.00005 Q( 17) -0.00005 -0.00001 0.00000 Q( 18) 0.00001 -0.00001 -0.00001 Q( 19) -0.00003 -0.00000 0.00000 Q( 20) 0.00008 0.00001 0.00002 Q( 21) -0.00006 -0.00001 -0.00003 Q( 22) -0.00003 -0.00001 0.00003 Q( 23) -0.00004 -0.00001 -0.00000 Q( 24) 0.00006 0.00001 -0.00000 Q( 25) 0.00008 0.00001 -0.00000 Q( 26) -0.00006 -0.00001 -0.00001 Q( 27) -0.00003 -0.00001 0.00001 Q( 28) -0.00001 -0.00001 0.00001 Q( 29) 0.00004 0.00003 0.00000 Q( 30) 0.00009 0.00001 -0.00000 Q( 31) -0.00011 -0.00001 0.00001 Q( 32) 0.00006 0.00002 0.00000 Q( 33) -0.00014 -0.00003 0.00002 Q( 34) 0.00009 0.00005 0.00001 Q( 35) 0.00028 0.00006 0.00000 Q( 36) 0.00028 0.00007 0.00000 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.64735 -0.04584 -0.10016 Q( 2) -0.62331 -0.04453 -0.10499 Q( 3) -0.45825 -0.25941 -0.10337 Q( 4) -1.08932 -0.12502 -0.08849 Q( 5) -0.70265 -0.14511 -0.07676 Q( 6) -1.02680 -0.30365 -0.01010 Q( 7) -0.34008 -0.39839 -0.30295 Q( 8) -0.56341 -0.36257 -0.37378 Q( 9) -0.24111 -0.57615 -0.67754 Q( 10) -3.49041 -1.03937 -0.06798 Q( 11) -0.41595 0.08394 -0.10495 Q( 12) 2.29511 0.64748 0.01905 Q( 13) -0.89354 0.04050 0.10750 Q( 14) -0.60401 -0.19782 -0.07613 Q( 15) -0.79728 0.04463 -1.03276 Q( 16) -0.16713 -0.14230 1.43756 Q( 17) -1.52591 -0.39906 0.10493 Q( 18) 0.19996 -0.28664 -0.38413 Q( 19) -1.00707 -0.02791 0.02414 Q( 20) 2.35160 0.24499 0.56802 Q( 21) -1.65632 -0.30790 -1.01137 Q( 22) -0.83030 -0.19869 1.01680 Q( 23) -1.25955 -0.16834 -0.08723 Q( 24) 1.83856 0.15964 -0.01110 Q( 25) 2.32519 0.26455 -0.07000 Q( 26) -1.65120 -0.39722 -0.42520 Q( 27) -1.01833 -0.30794 0.21991 Q( 28) -0.34591 -0.16554 0.28489 Q( 29) 1.12568 0.81874 0.10371 Q( 30) 2.59362 0.27042 -0.01741 Q( 31) -3.25497 -0.37189 0.18549 Q( 32) 1.72793 0.56139 0.00624 Q( 33) -4.31948 -0.83467 0.47295 Q( 34) 2.83081 1.42908 0.39932 Q( 35) 8.33667 1.86392 0.05471 Q( 36) 8.27518 2.19004 0.14469 ================================================== 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 -0.2270185441D-06 -0.6805844733D-02 TauP bbaa -0.4205375107D-07 -0.1260739740D-02 TauP bbbb -0.1878525922D-07 -0.5631679036D-03 TauP ccaa -0.3439702924D-08 -0.1031196995D-03 TauP ccbb -0.9737095045D-08 -0.2919107657D-03 TauP cccc -0.8961543538D-08 -0.2686603165D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5046341442 | [2B-A-C]/[A-C] Delta : 0.2476829279 | [B-C]/[A-C] Sigma : 7.0748259874 | [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 : 0.3468350345D-08 0.1039785275D-03 DELTA K : 0.4988369944D-07 0.1495475687D-02 DELTA JK : 0.3402586226D-08 0.1020069688D-03 delta J : 0.6139822301D-09 0.1840672419D-04 delta K : 0.7870729731D-08 0.2359585412D-03 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 0.120236705 0.120236703 3604.60567 b 0.062457512 0.062457521 1872.42936 c 0.043435055 0.043435048 1302.14999 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.3209831199D-08 0.9622831848D-04 DJK 0.4953701101D-08 0.1485082229D-03 DK 0.4859110371D-07 0.1456724642D-02 dJ 0.6139822301D-09 0.1840672419D-04 R5 -0.2106386894D-08 -0.6314789045D-04 R6 -0.1292595729D-09 -0.3875104509D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.2912101347D-08 0.8730260207D-04 D JK : 0.6740080213D-08 0.2020625214D-03 D K : 0.4710245445D-07 0.1412096060D-02 d 1 : -0.6139822301D-09 -0.1840672419D-04 d 2 : -0.2781244989D-09 -0.8337962716D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.120236705 0.120236706 3604.60575 b 0.062457512 0.062457504 1872.42886 c 0.043435055 0.043435063 1302.15043 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4696314805D-08 0.1407919759D-03 DJK 0.1163424593D-07 0.3487859183D-03 DK 0.4042407528D-07 0.1211883289D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.3209831199D-08 0.9622831848D-04 DJK 0.4953701101D-08 0.1485082229D-03 DK 0.4859110371D-07 0.1456724642D-02 dJ 0.6139822301D-09 0.1840672419D-04 R5 -0.2106386894D-08 -0.6314789045D-04 R6 -0.1292595729D-09 -0.3875104509D-05 ================================================== 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 0.016502 0.016502 0.074013 2 0.016558 0.016558 0.074513 3 0.019303 0.019303 0.101267 4 0.019386 0.019386 0.102141 5 0.019810 0.019810 0.106656 6 0.019995 0.019995 0.108662 7 0.032756 0.032765 0.291621 8 0.033435 0.033446 0.303838 9 0.040211 0.040270 0.439472 10 0.040287 0.040347 0.441135 11 0.042310 0.042398 0.486534 12 0.042627 0.042721 0.493872 13 0.043296 0.043402 0.509489 14 0.044432 0.044561 0.536577 15 0.044833 0.044971 0.546303 16 0.046594 0.046777 0.590055 17 0.050533 0.050856 0.694048 18 0.053427 0.053894 0.775819 19 0.053967 0.054465 0.791575 20 0.057401 0.058133 0.895517 21 0.060866 0.061904 1.006905 22 0.063449 0.064766 1.094168 23 0.074446 0.077515 1.506317 24 0.078875 0.082944 1.690903 25 0.082168 0.087101 1.835021 26 0.090510 0.098125 2.226523 27 0.095687 0.105343 2.488554 28 0.104626 0.118517 2.975215 29 0.108901 0.125148 3.223287 30 0.135702 0.171861 5.005066 31 0.157559 0.216787 6.747184 32 0.164759 0.232966 7.377917 33 0.247573 0.469312 16.658740 34 0.272125 0.557338 20.126737 35 0.446938 1.423300 54.291520 36 0.641018 2.877151 111.680445 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.036639 0.041904 Y(1) (Angs) 0.037312 0.039990 Z(1) (Angs) 0.042036 0.051891 X(2) (Angs) 0.032959 0.034394 Y(2) (Angs) 0.035384 0.038277 Z(2) (Angs) 0.041564 0.047684 X(3) (Angs) 0.033976 0.039984 Y(3) (Angs) 0.037058 0.044643 Z(3) (Angs) 0.070856 0.123723 X(4) (Angs) 0.032705 0.035871 Y(4) (Angs) 0.034281 0.036518 Z(4) (Angs) 0.039101 0.041704 X(5) (Angs) 0.033366 0.039996 Y(5) (Angs) 0.039853 0.052649 Z(5) (Angs) 0.055758 0.105697 X(6) (Angs) 0.032967 0.034896 Y(6) (Angs) 0.037958 0.047284 Z(6) (Angs) 0.076297 0.153139 X(7) (Angs) 0.117333 0.121974 Y(7) (Angs) 0.104397 0.119293 Z(7) (Angs) 0.197729 0.247491 X(8) (Angs) 0.118511 0.121895 Y(8) (Angs) 0.091022 0.095889 Z(8) (Angs) 0.172823 0.203261 X(9) (Angs) 0.036311 0.042072 Y(9) (Angs) 0.041806 0.053947 Z(9) (Angs) 0.049611 0.086996 X(10) (Angs) 0.053739 0.089063 Y(10) (Angs) 0.049656 0.064877 Z(10) (Angs) 0.049502 0.095932 X(11) (Angs) 0.098359 0.114931 Y(11) (Angs) 0.159651 0.207226 Z(11) (Angs) 0.176788 0.269938 X(12) (Angs) 0.169299 0.223507 Y(12) (Angs) 0.093749 0.107913 Z(12) (Angs) 0.157419 0.217167 X(13) (Angs) 0.166349 0.250154 Y(13) (Angs) 0.176019 0.231522 Z(13) (Angs) 0.085572 0.103947 X(14) (Angs) 0.127069 0.168473 Y(14) (Angs) 0.123719 0.126998 Z(14) (Angs) 0.085029 0.087723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000061 -0.000000445 -0.000000072 2 6 0.000000113 0.000000463 -0.000000213 3 7 -0.000000064 0.000000832 -0.000000229 4 6 0.000000016 0.000000500 -0.000000052 5 8 -0.000000162 0.000000829 -0.000000173 6 7 -0.000000027 -0.000000078 -0.000000040 7 1 -0.000000101 -0.000000420 -0.000000123 8 1 -0.000000106 0.000001296 -0.000000201 9 8 -0.000000105 0.000000492 -0.000000104 10 6 0.000000158 -0.000000665 0.000000292 11 1 0.000000144 -0.000000745 0.000000310 12 1 0.000000145 -0.000001148 0.000000360 13 1 0.000000349 -0.000000462 0.000000755 14 1 -0.000000298 -0.000000450 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4717151398 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000026 -0.000009 -0.000073 Rot= 1.000000 -0.000012 -0.000025 0.000005 Ang= -0.00 deg. 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) = -416.170227680 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55421782D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.04D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.43D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12618 -19.11334 -14.37692 -14.36181 -10.32475 Alpha occ. eigenvalues -- -10.30695 -10.25094 -10.18953 -1.09384 -1.06800 Alpha occ. eigenvalues -- -0.99552 -0.92375 -0.79517 -0.69536 -0.66599 Alpha occ. eigenvalues -- -0.62795 -0.54502 -0.52585 -0.51359 -0.47511 Alpha occ. eigenvalues -- -0.46418 -0.45112 -0.42406 -0.42041 -0.40472 Alpha occ. eigenvalues -- -0.39884 -0.31034 -0.30817 -0.28793 -0.28200 Alpha virt. eigenvalues -- -0.03254 -0.00876 0.00963 0.01664 0.02331 Alpha virt. eigenvalues -- 0.03128 0.04738 0.05064 0.05734 0.06161 Alpha virt. eigenvalues -- 0.06956 0.08593 0.09118 0.09371 0.10331 Alpha virt. eigenvalues -- 0.11590 0.12238 0.13645 0.14244 0.14386 Alpha virt. eigenvalues -- 0.15657 0.16485 0.17086 0.17917 0.19432 Alpha virt. eigenvalues -- 0.20049 0.20909 0.21360 0.22871 0.23710 Alpha virt. eigenvalues -- 0.24514 0.26014 0.26090 0.26499 0.27394 Alpha virt. eigenvalues -- 0.28806 0.29706 0.30588 0.31154 0.31409 Alpha virt. eigenvalues -- 0.31983 0.32459 0.33538 0.35815 0.38227 Alpha virt. eigenvalues -- 0.39901 0.40583 0.43997 0.45505 0.46104 Alpha virt. eigenvalues -- 0.48576 0.51438 0.52978 0.55610 0.55900 Alpha virt. eigenvalues -- 0.57474 0.59399 0.60897 0.61266 0.63265 Alpha virt. eigenvalues -- 0.63947 0.65234 0.66297 0.67349 0.69780 Alpha virt. eigenvalues -- 0.71337 0.72203 0.72228 0.75626 0.77440 Alpha virt. eigenvalues -- 0.79133 0.80831 0.83152 0.83869 0.84983 Alpha virt. eigenvalues -- 0.86431 0.91540 0.93096 0.95082 0.96208 Alpha virt. eigenvalues -- 1.00297 1.01784 1.02248 1.06716 1.07199 Alpha virt. eigenvalues -- 1.10632 1.10792 1.11401 1.12471 1.14797 Alpha virt. eigenvalues -- 1.15487 1.15740 1.19146 1.22077 1.23548 Alpha virt. eigenvalues -- 1.24633 1.27232 1.30489 1.31568 1.34624 Alpha virt. eigenvalues -- 1.36556 1.37927 1.40451 1.42474 1.45930 Alpha virt. eigenvalues -- 1.47528 1.50705 1.53878 1.59655 1.61816 Alpha virt. eigenvalues -- 1.65451 1.66884 1.71175 1.73137 1.74026 Alpha virt. eigenvalues -- 1.76878 1.81597 1.84274 1.85463 1.87496 Alpha virt. eigenvalues -- 1.89958 1.91830 1.93316 1.97180 1.99542 Alpha virt. eigenvalues -- 2.04057 2.09626 2.13590 2.17873 2.21307 Alpha virt. eigenvalues -- 2.23030 2.25711 2.27869 2.34568 2.37276 Alpha virt. eigenvalues -- 2.42009 2.45041 2.45533 2.55586 2.58778 Alpha virt. eigenvalues -- 2.61747 2.63326 2.65877 2.68532 2.72586 Alpha virt. eigenvalues -- 2.76425 2.79330 2.82864 2.85353 2.89232 Alpha virt. eigenvalues -- 2.91626 2.93890 3.06697 3.14748 3.22189 Alpha virt. eigenvalues -- 3.26193 3.26725 3.30908 3.32560 3.33247 Alpha virt. eigenvalues -- 3.39318 3.41901 3.43999 3.47528 3.49321 Alpha virt. eigenvalues -- 3.50863 3.52235 3.53333 3.57877 3.59067 Alpha virt. eigenvalues -- 3.63124 3.64178 3.66817 3.71344 3.75141 Alpha virt. eigenvalues -- 3.83189 3.89101 3.91918 3.99059 4.10332 Alpha virt. eigenvalues -- 4.21115 4.22800 4.26964 4.43984 4.85069 Alpha virt. eigenvalues -- 4.93297 4.93590 4.96528 4.98626 5.02159 Alpha virt. eigenvalues -- 5.02904 5.06323 5.08126 5.09533 5.12033 Alpha virt. eigenvalues -- 5.14663 5.28167 5.34913 5.38052 5.58210 Alpha virt. eigenvalues -- 5.65364 5.72522 6.08857 6.18985 6.81040 Alpha virt. eigenvalues -- 6.83435 6.84874 6.87305 7.06695 7.08399 Alpha virt. eigenvalues -- 7.22203 7.23194 7.28266 7.29840 23.89520 Alpha virt. eigenvalues -- 23.97661 24.02317 24.19559 35.58640 35.67974 Alpha virt. eigenvalues -- 50.02615 50.06872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347418 -0.114127 0.012746 -0.104253 0.020392 0.282649 2 C -0.114127 5.165166 0.341584 -0.035630 -0.003418 0.006336 3 N 0.012746 0.341584 6.411149 0.355238 -0.030701 -0.050138 4 C -0.104253 -0.035630 0.355238 4.535474 0.337949 0.435440 5 O 0.020392 -0.003418 -0.030701 0.337949 8.208246 -0.057177 6 N 0.282649 0.006336 -0.050138 0.435440 -0.057177 6.482682 7 H -0.065426 0.026743 0.003115 -0.041475 0.009495 0.396051 8 H 0.002146 -0.033366 0.381780 -0.039858 0.007268 0.009893 9 O 0.049553 0.308882 -0.051816 0.005321 0.000663 -0.000063 10 C 0.034886 0.039520 -0.012768 -0.022549 0.004153 -0.048998 11 H -0.017611 -0.013529 -0.000546 0.001481 0.000021 0.006443 12 H -0.053052 0.014763 -0.000486 -0.001790 0.000034 -0.004010 13 H -0.026211 -0.006959 0.000760 -0.002093 -0.000155 -0.001278 14 H 0.482745 -0.070951 0.007398 0.000647 0.001504 -0.069585 7 8 9 10 11 12 1 C -0.065426 0.002146 0.049553 0.034886 -0.017611 -0.053052 2 C 0.026743 -0.033366 0.308882 0.039520 -0.013529 0.014763 3 N 0.003115 0.381780 -0.051816 -0.012768 -0.000546 -0.000486 4 C -0.041475 -0.039858 0.005321 -0.022549 0.001481 -0.001790 5 O 0.009495 0.007268 0.000663 0.004153 0.000021 0.000034 6 N 0.396051 0.009893 -0.000063 -0.048998 0.006443 -0.004010 7 H 0.419294 0.000059 -0.000330 0.002361 -0.000167 0.001903 8 H 0.000059 0.394025 0.010329 0.003515 -0.000051 0.000036 9 O -0.000330 0.010329 8.186652 -0.040745 0.001316 -0.000175 10 C 0.002361 0.003515 -0.040745 5.292408 0.404973 0.414726 11 H -0.000167 -0.000051 0.001316 0.404973 0.514770 -0.026410 12 H 0.001903 0.000036 -0.000175 0.414726 -0.026410 0.567249 13 H 0.000205 -0.000104 0.000172 0.410241 -0.024441 -0.029379 14 H -0.003338 -0.000278 -0.005028 -0.050686 -0.002782 -0.006569 13 14 1 C -0.026211 0.482745 2 C -0.006959 -0.070951 3 N 0.000760 0.007398 4 C -0.002093 0.000647 5 O -0.000155 0.001504 6 N -0.001278 -0.069585 7 H 0.000205 -0.003338 8 H -0.000104 -0.000278 9 O 0.000172 -0.005028 10 C 0.410241 -0.050686 11 H -0.024441 -0.002782 12 H -0.029379 -0.006569 13 H 0.536250 0.006520 14 H 0.006520 0.592302 Mulliken charges: 1 1 C 0.148147 2 C 0.374986 3 N -0.367316 4 C 0.576097 5 O -0.498275 6 N -0.388247 7 H 0.251510 8 H 0.264604 9 O -0.464731 10 C -0.431039 11 H 0.156533 12 H 0.123160 13 H 0.136470 14 H 0.118100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266247 2 C 0.374986 3 N -0.102712 4 C 0.576097 5 O -0.498275 6 N -0.136737 9 O -0.464731 10 C -0.014875 APT charges: 1 1 C 0.244436 2 C 1.063871 3 N -0.808530 4 C 1.409182 5 O -0.887328 6 N -0.697389 7 H 0.212466 8 H 0.233002 9 O -0.794340 10 C 0.043232 11 H 0.017419 12 H -0.007625 13 H 0.003983 14 H -0.032377 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212059 2 C 1.063871 3 N -0.575528 4 C 1.409182 5 O -0.887328 6 N -0.484924 9 O -0.794340 10 C 0.057008 Electronic spatial extent (au): = 892.8739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4353 Y= -2.2979 Z= 0.7871 Tot= 2.8214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0621 YY= -43.6216 ZZ= -45.2195 XY= -7.5793 XZ= -0.6904 YZ= -2.6801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4277 YY= 6.0128 ZZ= 4.4149 XY= -7.5793 XZ= -0.6904 YZ= -2.6801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7668 YYY= -6.3474 ZZZ= 1.0708 XYY= -17.9273 XXY= -5.5211 XXZ= 2.0629 XZZ= -0.4514 YZZ= 0.6880 YYZ= 1.5507 XYZ= 2.1429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4045 YYYY= -347.3428 ZZZZ= -78.3618 XXXY= -17.2972 XXXZ= -5.8324 YYYX= -17.1021 YYYZ= -16.1486 ZZZX= 2.2924 ZZZY= -2.1264 XXYY= -181.1573 XXZZ= -126.1771 YYZZ= -74.8285 XXYZ= -4.3094 YYXZ= 0.3841 ZZXY= 1.8549 N-N= 3.774717151398D+02 E-N=-1.728441116482D+03 KE= 4.146257921186D+02 Exact polarizability: 85.785 0.765 68.761 2.234 -1.815 47.532 Approx polarizability: 124.200 6.226 96.939 5.472 -3.696 70.915 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 -0.000001304 -0.000000998 -0.000002534 2 6 -0.000000833 -0.000000750 -0.000001012 3 7 -0.000001552 0.000000923 0.000004190 4 6 -0.000001280 0.000000922 0.000000146 5 8 -0.000001676 0.000002977 0.000009786 6 7 -0.000000509 -0.000002948 -0.000014251 7 1 0.000000369 0.000000717 -0.000000957 8 1 -0.000000117 0.000000147 0.000001840 9 8 -0.000000232 -0.000001710 -0.000003839 10 6 0.000006312 0.000000482 0.000006961 11 1 -0.000000088 0.000000152 0.000000484 12 1 0.000000414 0.000000162 -0.000000418 13 1 0.000001116 0.000000502 0.000000320 14 1 -0.000000619 -0.000000577 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014251 RMS 0.000003341 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4607145305 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000026 0.000009 0.000073 Rot= 1.000000 0.000012 0.000025 -0.000005 Ang= 0.00 deg. 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) = -416.170227664 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55574252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.68D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.17D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12621 -19.11339 -14.37695 -14.36180 -10.32477 Alpha occ. eigenvalues -- -10.30697 -10.25093 -10.18948 -1.09387 -1.06804 Alpha occ. eigenvalues -- -0.99553 -0.92377 -0.79516 -0.69535 -0.66595 Alpha occ. eigenvalues -- -0.62790 -0.54503 -0.52592 -0.51351 -0.47508 Alpha occ. eigenvalues -- -0.46420 -0.45117 -0.42404 -0.42036 -0.40472 Alpha occ. eigenvalues -- -0.39882 -0.31037 -0.30820 -0.28802 -0.28201 Alpha virt. eigenvalues -- -0.03258 -0.00876 0.00960 0.01662 0.02332 Alpha virt. eigenvalues -- 0.03120 0.04738 0.05064 0.05737 0.06162 Alpha virt. eigenvalues -- 0.06959 0.08596 0.09117 0.09369 0.10330 Alpha virt. eigenvalues -- 0.11594 0.12242 0.13651 0.14246 0.14388 Alpha virt. eigenvalues -- 0.15651 0.16482 0.17092 0.17915 0.19432 Alpha virt. eigenvalues -- 0.20045 0.20915 0.21365 0.22867 0.23701 Alpha virt. eigenvalues -- 0.24506 0.26007 0.26088 0.26502 0.27394 Alpha virt. eigenvalues -- 0.28786 0.29701 0.30584 0.31150 0.31406 Alpha virt. eigenvalues -- 0.31976 0.32447 0.33535 0.35804 0.38220 Alpha virt. eigenvalues -- 0.39895 0.40585 0.44008 0.45524 0.46096 Alpha virt. eigenvalues -- 0.48573 0.51444 0.53000 0.55600 0.55904 Alpha virt. eigenvalues -- 0.57471 0.59402 0.60902 0.61258 0.63263 Alpha virt. eigenvalues -- 0.63961 0.65228 0.66284 0.67350 0.69786 Alpha virt. eigenvalues -- 0.71304 0.72203 0.72235 0.75631 0.77412 Alpha virt. eigenvalues -- 0.79127 0.80830 0.83162 0.83822 0.84975 Alpha virt. eigenvalues -- 0.86417 0.91565 0.93101 0.95089 0.96186 Alpha virt. eigenvalues -- 1.00294 1.01769 1.02275 1.06665 1.07209 Alpha virt. eigenvalues -- 1.10625 1.10795 1.11398 1.12484 1.14813 Alpha virt. eigenvalues -- 1.15474 1.15749 1.19160 1.22087 1.23555 Alpha virt. eigenvalues -- 1.24653 1.27215 1.30448 1.31485 1.34599 Alpha virt. eigenvalues -- 1.36547 1.37955 1.40461 1.42468 1.45925 Alpha virt. eigenvalues -- 1.47524 1.50700 1.53933 1.59661 1.61846 Alpha virt. eigenvalues -- 1.65422 1.66871 1.71180 1.73141 1.74010 Alpha virt. eigenvalues -- 1.76857 1.81574 1.84285 1.85468 1.87498 Alpha virt. eigenvalues -- 1.89986 1.91836 1.93366 1.97159 1.99515 Alpha virt. eigenvalues -- 2.04060 2.09645 2.13539 2.17886 2.21247 Alpha virt. eigenvalues -- 2.22991 2.25692 2.27849 2.34568 2.37286 Alpha virt. eigenvalues -- 2.41989 2.45025 2.45559 2.55589 2.58777 Alpha virt. eigenvalues -- 2.61742 2.63300 2.65855 2.68538 2.72561 Alpha virt. eigenvalues -- 2.76410 2.79281 2.82934 2.85362 2.89203 Alpha virt. eigenvalues -- 2.91566 2.93879 3.06649 3.14702 3.22198 Alpha virt. eigenvalues -- 3.26168 3.26762 3.30919 3.32565 3.33203 Alpha virt. eigenvalues -- 3.39314 3.41925 3.44011 3.47514 3.49330 Alpha virt. eigenvalues -- 3.50839 3.52225 3.53322 3.57878 3.59056 Alpha virt. eigenvalues -- 3.63164 3.64136 3.66819 3.71286 3.75139 Alpha virt. eigenvalues -- 3.83119 3.89101 3.91928 3.99198 4.10301 Alpha virt. eigenvalues -- 4.21110 4.22803 4.26953 4.44012 4.85024 Alpha virt. eigenvalues -- 4.93297 4.93590 4.96528 4.98611 5.02215 Alpha virt. eigenvalues -- 5.02905 5.06307 5.08136 5.09525 5.12054 Alpha virt. eigenvalues -- 5.14708 5.28138 5.34916 5.38010 5.58063 Alpha virt. eigenvalues -- 5.65244 5.72465 6.08828 6.18975 6.81040 Alpha virt. eigenvalues -- 6.83428 6.84871 6.87295 7.06704 7.08398 Alpha virt. eigenvalues -- 7.22191 7.23187 7.28264 7.29820 23.89513 Alpha virt. eigenvalues -- 23.97663 24.02312 24.19526 35.58613 35.67980 Alpha virt. eigenvalues -- 50.02613 50.06860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349143 -0.115994 0.013114 -0.104516 0.020596 0.283493 2 C -0.115994 5.166788 0.340981 -0.035433 -0.003525 0.006688 3 N 0.013114 0.340981 6.411194 0.355365 -0.030597 -0.050435 4 C -0.104516 -0.035433 0.355365 4.535894 0.337804 0.435533 5 O 0.020596 -0.003525 -0.030597 0.337804 8.208279 -0.057266 6 N 0.283493 0.006688 -0.050435 0.435533 -0.057266 6.481767 7 H -0.065037 0.026715 0.003045 -0.041454 0.009451 0.395892 8 H 0.002188 -0.033389 0.381841 -0.039836 0.007247 0.009864 9 O 0.049600 0.308687 -0.051746 0.005292 0.000662 -0.000066 10 C 0.034788 0.040014 -0.012771 -0.022721 0.004124 -0.049585 11 H -0.017693 -0.013527 -0.000549 0.001484 0.000021 0.006458 12 H -0.052999 0.014732 -0.000478 -0.001787 0.000034 -0.004002 13 H -0.026371 -0.006908 0.000754 -0.002114 -0.000152 -0.001282 14 H 0.483279 -0.071060 0.007413 0.000591 0.001535 -0.069827 7 8 9 10 11 12 1 C -0.065037 0.002188 0.049600 0.034788 -0.017693 -0.052999 2 C 0.026715 -0.033389 0.308687 0.040014 -0.013527 0.014732 3 N 0.003045 0.381841 -0.051746 -0.012771 -0.000549 -0.000478 4 C -0.041454 -0.039836 0.005292 -0.022721 0.001484 -0.001787 5 O 0.009451 0.007247 0.000662 0.004124 0.000021 0.000034 6 N 0.395892 0.009864 -0.000066 -0.049585 0.006458 -0.004002 7 H 0.419576 0.000059 -0.000330 0.002204 -0.000167 0.001889 8 H 0.000059 0.394070 0.010328 0.003514 -0.000051 0.000036 9 O -0.000330 0.010328 8.186726 -0.040705 0.001318 -0.000169 10 C 0.002204 0.003514 -0.040705 5.292338 0.405030 0.414678 11 H -0.000167 -0.000051 0.001318 0.405030 0.514804 -0.026422 12 H 0.001889 0.000036 -0.000169 0.414678 -0.026422 0.567302 13 H 0.000201 -0.000103 0.000166 0.410367 -0.024439 -0.029360 14 H -0.003358 -0.000281 -0.005045 -0.050955 -0.002790 -0.006571 13 14 1 C -0.026371 0.483279 2 C -0.006908 -0.071060 3 N 0.000754 0.007413 4 C -0.002114 0.000591 5 O -0.000152 0.001535 6 N -0.001282 -0.069827 7 H 0.000201 -0.003358 8 H -0.000103 -0.000281 9 O 0.000166 -0.005045 10 C 0.410367 -0.050955 11 H -0.024439 -0.002790 12 H -0.029360 -0.006571 13 H 0.536234 0.006524 14 H 0.006524 0.592423 Mulliken charges: 1 1 C 0.146411 2 C 0.375228 3 N -0.367130 4 C 0.575898 5 O -0.498212 6 N -0.387231 7 H 0.251315 8 H 0.264513 9 O -0.464717 10 C -0.430318 11 H 0.156522 12 H 0.123116 13 H 0.136484 14 H 0.118121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264532 2 C 0.375228 3 N -0.102617 4 C 0.575898 5 O -0.498212 6 N -0.135917 9 O -0.464717 10 C -0.014196 APT charges: 1 1 C 0.244529 2 C 1.063854 3 N -0.808657 4 C 1.408982 5 O -0.887230 6 N -0.697088 7 H 0.212288 8 H 0.232988 9 O -0.794276 10 C 0.043329 11 H 0.017460 12 H -0.007607 13 H 0.003989 14 H -0.032559 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211969 2 C 1.063854 3 N -0.575669 4 C 1.408982 5 O -0.887230 6 N -0.484800 9 O -0.794276 10 C 0.057172 Electronic spatial extent (au): = 893.0304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4338 Y= -2.2937 Z= 0.7914 Tot= 2.8183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0603 YY= -43.6270 ZZ= -45.2172 XY= -7.5764 XZ= -0.6825 YZ= -2.6826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4254 YY= 6.0078 ZZ= 4.4176 XY= -7.5764 XZ= -0.6825 YZ= -2.6826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7698 YYY= -6.3047 ZZZ= 1.0650 XYY= -17.9247 XXY= -5.5251 XXZ= 2.0372 XZZ= -0.4607 YZZ= 0.6851 YYZ= 1.5676 XYZ= 2.1505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.8263 YYYY= -347.3765 ZZZZ= -78.1658 XXXY= -17.1650 XXXZ= -5.7001 YYYX= -17.0195 YYYZ= -16.1101 ZZZX= 2.2961 ZZZY= -2.1128 XXYY= -181.2063 XXZZ= -126.1972 YYZZ= -74.8098 XXYZ= -4.2857 YYXZ= 0.3883 ZZXY= 1.8948 N-N= 3.774607145305D+02 E-N=-1.728418790739D+03 KE= 4.146257670582D+02 Exact polarizability: 85.796 0.759 68.765 2.210 -1.811 47.523 Approx polarizability: 124.207 6.223 96.948 5.410 -3.682 70.904 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 0.000001987 0.000000418 0.000001740 2 6 0.000000683 0.000000526 0.000001972 3 7 0.000001476 -0.000001355 -0.000002437 4 6 0.000000595 -0.000000898 0.000000640 5 8 0.000003269 -0.000003135 -0.000007891 6 7 -0.000000355 0.000002146 0.000015128 7 1 0.000000620 0.000000345 -0.000000586 8 1 0.000000075 -0.000000111 0.000000845 9 8 0.000000152 0.000001662 0.000004860 10 6 -0.000006737 0.000000285 -0.000008667 11 1 -0.000000822 -0.000000107 -0.000002204 12 1 -0.000000529 0.000000076 -0.000002019 13 1 -0.000001576 0.000000705 -0.000000645 14 1 0.000001162 -0.000000556 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015128 RMS 0.000003463 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4674799398 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000001 -0.000006 -0.000004 Rot= 1.000000 -0.000016 0.000002 -0.000001 Ang= -0.00 deg. 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) = -416.170227613 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55547291D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.77D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.23D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12619 -19.11335 -14.37692 -14.36181 -10.32475 Alpha occ. eigenvalues -- -10.30696 -10.25094 -10.18951 -1.09385 -1.06801 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79517 -0.69537 -0.66597 Alpha occ. eigenvalues -- -0.62791 -0.54502 -0.52589 -0.51360 -0.47508 Alpha occ. eigenvalues -- -0.46418 -0.45112 -0.42406 -0.42040 -0.40472 Alpha occ. eigenvalues -- -0.39883 -0.31034 -0.30818 -0.28793 -0.28203 Alpha virt. eigenvalues -- -0.03256 -0.00874 0.00962 0.01663 0.02330 Alpha virt. eigenvalues -- 0.03128 0.04736 0.05064 0.05735 0.06161 Alpha virt. eigenvalues -- 0.06959 0.08596 0.09117 0.09370 0.10332 Alpha virt. eigenvalues -- 0.11592 0.12241 0.13650 0.14245 0.14385 Alpha virt. eigenvalues -- 0.15655 0.16478 0.17091 0.17916 0.19435 Alpha virt. eigenvalues -- 0.20047 0.20909 0.21362 0.22870 0.23704 Alpha virt. eigenvalues -- 0.24511 0.26015 0.26088 0.26497 0.27392 Alpha virt. eigenvalues -- 0.28794 0.29706 0.30588 0.31155 0.31407 Alpha virt. eigenvalues -- 0.31978 0.32452 0.33533 0.35808 0.38219 Alpha virt. eigenvalues -- 0.39901 0.40594 0.44003 0.45510 0.46092 Alpha virt. eigenvalues -- 0.48573 0.51440 0.52998 0.55611 0.55893 Alpha virt. eigenvalues -- 0.57470 0.59404 0.60905 0.61264 0.63265 Alpha virt. eigenvalues -- 0.63946 0.65230 0.66298 0.67353 0.69782 Alpha virt. eigenvalues -- 0.71328 0.72209 0.72224 0.75630 0.77421 Alpha virt. eigenvalues -- 0.79132 0.80833 0.83153 0.83849 0.84981 Alpha virt. eigenvalues -- 0.86433 0.91558 0.93109 0.95081 0.96188 Alpha virt. eigenvalues -- 1.00297 1.01778 1.02256 1.06687 1.07205 Alpha virt. eigenvalues -- 1.10612 1.10793 1.11394 1.12476 1.14803 Alpha virt. eigenvalues -- 1.15483 1.15746 1.19147 1.22088 1.23541 Alpha virt. eigenvalues -- 1.24647 1.27220 1.30494 1.31558 1.34601 Alpha virt. eigenvalues -- 1.36551 1.37935 1.40456 1.42477 1.45922 Alpha virt. eigenvalues -- 1.47546 1.50705 1.53874 1.59651 1.61827 Alpha virt. eigenvalues -- 1.65441 1.66875 1.71177 1.73126 1.74020 Alpha virt. eigenvalues -- 1.76855 1.81596 1.84279 1.85463 1.87496 Alpha virt. eigenvalues -- 1.89968 1.91840 1.93335 1.97177 1.99525 Alpha virt. eigenvalues -- 2.04061 2.09622 2.13565 2.17887 2.21283 Alpha virt. eigenvalues -- 2.23003 2.25731 2.27868 2.34567 2.37269 Alpha virt. eigenvalues -- 2.41998 2.45047 2.45571 2.55581 2.58777 Alpha virt. eigenvalues -- 2.61742 2.63322 2.65870 2.68534 2.72574 Alpha virt. eigenvalues -- 2.76410 2.79309 2.82907 2.85366 2.89245 Alpha virt. eigenvalues -- 2.91572 2.93877 3.06684 3.14733 3.22199 Alpha virt. eigenvalues -- 3.26178 3.26748 3.30905 3.32561 3.33243 Alpha virt. eigenvalues -- 3.39307 3.41922 3.44012 3.47501 3.49321 Alpha virt. eigenvalues -- 3.50861 3.52230 3.53341 3.57903 3.59048 Alpha virt. eigenvalues -- 3.63133 3.64158 3.66826 3.71337 3.75139 Alpha virt. eigenvalues -- 3.83200 3.89075 3.91922 3.99092 4.10324 Alpha virt. eigenvalues -- 4.21113 4.22802 4.26957 4.44007 4.85062 Alpha virt. eigenvalues -- 4.93308 4.93588 4.96528 4.98622 5.02163 Alpha virt. eigenvalues -- 5.02899 5.06323 5.08116 5.09536 5.12043 Alpha virt. eigenvalues -- 5.14669 5.28165 5.34914 5.38044 5.58176 Alpha virt. eigenvalues -- 5.65333 5.72495 6.08855 6.18983 6.81040 Alpha virt. eigenvalues -- 6.83433 6.84873 6.87305 7.06698 7.08396 Alpha virt. eigenvalues -- 7.22200 7.23191 7.28265 7.29833 23.89526 Alpha virt. eigenvalues -- 23.97667 24.02316 24.19549 35.58634 35.67977 Alpha virt. eigenvalues -- 50.02616 50.06868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347790 -0.114740 0.012643 -0.104077 0.020428 0.283193 2 C -0.114740 5.165559 0.341371 -0.035610 -0.003427 0.006375 3 N 0.012643 0.341371 6.411322 0.355263 -0.030651 -0.050253 4 C -0.104077 -0.035610 0.355263 4.535500 0.337851 0.435412 5 O 0.020428 -0.003427 -0.030651 0.337851 8.208301 -0.057184 6 N 0.283193 0.006375 -0.050253 0.435412 -0.057184 6.482294 7 H -0.065358 0.026760 0.003084 -0.041460 0.009478 0.396033 8 H 0.002129 -0.033365 0.381852 -0.039860 0.007248 0.009899 9 O 0.049493 0.308701 -0.051746 0.005277 0.000663 -0.000056 10 C 0.035151 0.039739 -0.012692 -0.022655 0.004162 -0.049316 11 H -0.017662 -0.013510 -0.000552 0.001483 0.000021 0.006446 12 H -0.053051 0.014722 -0.000476 -0.001792 0.000034 -0.004012 13 H -0.026340 -0.006900 0.000757 -0.002105 -0.000155 -0.001273 14 H 0.482823 -0.070774 0.007361 0.000589 0.001515 -0.069676 7 8 9 10 11 12 1 C -0.065358 0.002129 0.049493 0.035151 -0.017662 -0.053051 2 C 0.026760 -0.033365 0.308701 0.039739 -0.013510 0.014722 3 N 0.003084 0.381852 -0.051746 -0.012692 -0.000552 -0.000476 4 C -0.041460 -0.039860 0.005277 -0.022655 0.001483 -0.001792 5 O 0.009478 0.007248 0.000663 0.004162 0.000021 0.000034 6 N 0.396033 0.009899 -0.000056 -0.049316 0.006446 -0.004012 7 H 0.419373 0.000059 -0.000331 0.002330 -0.000167 0.001902 8 H 0.000059 0.394062 0.010323 0.003517 -0.000051 0.000036 9 O -0.000331 0.010323 8.186758 -0.040576 0.001305 -0.000171 10 C 0.002330 0.003517 -0.040576 5.291998 0.404999 0.414755 11 H -0.000167 -0.000051 0.001305 0.404999 0.514765 -0.026416 12 H 0.001902 0.000036 -0.000171 0.414755 -0.026416 0.567282 13 H 0.000205 -0.000104 0.000161 0.410311 -0.024431 -0.029381 14 H -0.003336 -0.000281 -0.005051 -0.050822 -0.002784 -0.006572 13 14 1 C -0.026340 0.482823 2 C -0.006900 -0.070774 3 N 0.000757 0.007361 4 C -0.002105 0.000589 5 O -0.000155 0.001515 6 N -0.001273 -0.069676 7 H 0.000205 -0.003336 8 H -0.000104 -0.000281 9 O 0.000161 -0.005051 10 C 0.410311 -0.050822 11 H -0.024431 -0.002784 12 H -0.029381 -0.006572 13 H 0.536247 0.006523 14 H 0.006523 0.592382 Mulliken charges: 1 1 C 0.147576 2 C 0.375099 3 N -0.367284 4 C 0.576185 5 O -0.498283 6 N -0.387884 7 H 0.251428 8 H 0.264535 9 O -0.464749 10 C -0.430902 11 H 0.156554 12 H 0.123138 13 H 0.136484 14 H 0.118103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265679 2 C 0.375099 3 N -0.102749 4 C 0.576185 5 O -0.498283 6 N -0.136456 9 O -0.464749 10 C -0.014726 APT charges: 1 1 C 0.244510 2 C 1.063840 3 N -0.808582 4 C 1.409130 5 O -0.887306 6 N -0.697304 7 H 0.212424 8 H 0.232986 9 O -0.794291 10 C 0.043263 11 H 0.017460 12 H -0.007612 13 H 0.003979 14 H -0.032498 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212012 2 C 1.063840 3 N -0.575596 4 C 1.409130 5 O -0.887306 6 N -0.484881 9 O -0.794291 10 C 0.057091 Electronic spatial extent (au): = 892.9485 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4350 Y= -2.2967 Z= 0.7902 Tot= 2.8211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0627 YY= -43.6174 ZZ= -45.2224 XY= -7.5777 XZ= -0.6854 YZ= -2.6726 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4285 YY= 6.0168 ZZ= 4.4117 XY= -7.5777 XZ= -0.6854 YZ= -2.6726 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7661 YYY= -6.3395 ZZZ= 1.0573 XYY= -17.9272 XXY= -5.5199 XXZ= 2.0742 XZZ= -0.4478 YZZ= 0.6926 YYZ= 1.5557 XYZ= 2.1508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6228 YYYY= -347.2976 ZZZZ= -78.2497 XXXY= -17.2448 XXXZ= -5.8067 YYYX= -17.0421 YYYZ= -16.0934 ZZZX= 2.2956 ZZZY= -2.1188 XXYY= -181.1831 XXZZ= -126.1954 YYZZ= -74.8344 XXYZ= -4.2852 YYXZ= 0.4064 ZZXY= 1.8724 N-N= 3.774674799398D+02 E-N=-1.728432582980D+03 KE= 4.146257656964D+02 Exact polarizability: 85.793 0.761 68.762 2.223 -1.813 47.526 Approx polarizability: 124.209 6.223 96.941 5.439 -3.694 70.908 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 -0.000000061 -0.000000268 -0.000002720 2 6 0.000000483 0.000000180 -0.000002388 3 7 0.000004972 -0.000006744 -0.000032605 4 6 0.000000091 -0.000000357 -0.000002776 5 8 -0.000000749 0.000005081 0.000023187 6 7 -0.000000895 -0.000004134 -0.000002598 7 1 0.000000495 0.000002354 0.000001237 8 1 0.000000243 -0.000000445 0.000000087 9 8 -0.000004875 0.000004113 0.000024845 10 6 0.000000332 -0.000000012 -0.000002701 11 1 -0.000000040 0.000000093 -0.000000937 12 1 -0.000000037 0.000000099 -0.000001380 13 1 -0.000000292 0.000000584 -0.000000769 14 1 0.000000331 -0.000000543 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032605 RMS 0.000007592 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4649168887 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000001 0.000006 0.000004 Rot= 1.000000 0.000016 -0.000002 0.000001 Ang= 0.00 deg. 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) = -416.170227605 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55449443D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.94D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.36D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12619 -19.11338 -14.37694 -14.36180 -10.32477 Alpha occ. eigenvalues -- -10.30696 -10.25093 -10.18950 -1.09387 -1.06803 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79516 -0.69534 -0.66596 Alpha occ. eigenvalues -- -0.62794 -0.54503 -0.52588 -0.51350 -0.47511 Alpha occ. eigenvalues -- -0.46420 -0.45117 -0.42404 -0.42037 -0.40473 Alpha occ. eigenvalues -- -0.39883 -0.31037 -0.30819 -0.28803 -0.28198 Alpha virt. eigenvalues -- -0.03256 -0.00877 0.00962 0.01663 0.02333 Alpha virt. eigenvalues -- 0.03120 0.04739 0.05065 0.05736 0.06162 Alpha virt. eigenvalues -- 0.06956 0.08594 0.09118 0.09370 0.10330 Alpha virt. eigenvalues -- 0.11592 0.12240 0.13645 0.14246 0.14389 Alpha virt. eigenvalues -- 0.15653 0.16489 0.17087 0.17915 0.19429 Alpha virt. eigenvalues -- 0.20047 0.20914 0.21362 0.22869 0.23707 Alpha virt. eigenvalues -- 0.24509 0.26006 0.26089 0.26503 0.27395 Alpha virt. eigenvalues -- 0.28798 0.29700 0.30585 0.31149 0.31408 Alpha virt. eigenvalues -- 0.31981 0.32453 0.33539 0.35812 0.38227 Alpha virt. eigenvalues -- 0.39895 0.40574 0.44001 0.45518 0.46108 Alpha virt. eigenvalues -- 0.48576 0.51442 0.52980 0.55599 0.55911 Alpha virt. eigenvalues -- 0.57475 0.59398 0.60893 0.61260 0.63263 Alpha virt. eigenvalues -- 0.63962 0.65232 0.66284 0.67346 0.69783 Alpha virt. eigenvalues -- 0.71312 0.72196 0.72239 0.75626 0.77431 Alpha virt. eigenvalues -- 0.79127 0.80828 0.83160 0.83843 0.84977 Alpha virt. eigenvalues -- 0.86415 0.91547 0.93088 0.95091 0.96205 Alpha virt. eigenvalues -- 1.00294 1.01776 1.02268 1.06694 1.07203 Alpha virt. eigenvalues -- 1.10645 1.10794 1.11405 1.12479 1.14808 Alpha virt. eigenvalues -- 1.15478 1.15742 1.19158 1.22076 1.23562 Alpha virt. eigenvalues -- 1.24639 1.27227 1.30443 1.31495 1.34622 Alpha virt. eigenvalues -- 1.36552 1.37946 1.40456 1.42465 1.45932 Alpha virt. eigenvalues -- 1.47506 1.50699 1.53937 1.59665 1.61835 Alpha virt. eigenvalues -- 1.65432 1.66881 1.71178 1.73152 1.74016 Alpha virt. eigenvalues -- 1.76880 1.81574 1.84280 1.85468 1.87498 Alpha virt. eigenvalues -- 1.89976 1.91825 1.93346 1.97162 1.99532 Alpha virt. eigenvalues -- 2.04055 2.09647 2.13565 2.17872 2.21272 Alpha virt. eigenvalues -- 2.23018 2.25672 2.27849 2.34569 2.37294 Alpha virt. eigenvalues -- 2.41999 2.45018 2.45522 2.55593 2.58779 Alpha virt. eigenvalues -- 2.61747 2.63304 2.65862 2.68536 2.72573 Alpha virt. eigenvalues -- 2.76425 2.79301 2.82891 2.85349 2.89191 Alpha virt. eigenvalues -- 2.91620 2.93892 3.06661 3.14717 3.22188 Alpha virt. eigenvalues -- 3.26183 3.26739 3.30921 3.32565 3.33208 Alpha virt. eigenvalues -- 3.39325 3.41904 3.43998 3.47541 3.49330 Alpha virt. eigenvalues -- 3.50841 3.52231 3.53314 3.57853 3.59074 Alpha virt. eigenvalues -- 3.63155 3.64155 3.66809 3.71292 3.75141 Alpha virt. eigenvalues -- 3.83106 3.89128 3.91924 3.99164 4.10309 Alpha virt. eigenvalues -- 4.21112 4.22800 4.26960 4.43989 4.85031 Alpha virt. eigenvalues -- 4.93286 4.93593 4.96529 4.98615 5.02211 Alpha virt. eigenvalues -- 5.02910 5.06307 5.08145 5.09523 5.12044 Alpha virt. eigenvalues -- 5.14702 5.28140 5.34915 5.38018 5.58097 Alpha virt. eigenvalues -- 5.65274 5.72491 6.08830 6.18976 6.81040 Alpha virt. eigenvalues -- 6.83430 6.84873 6.87295 7.06701 7.08401 Alpha virt. eigenvalues -- 7.22194 7.23190 7.28265 7.29827 23.89508 Alpha virt. eigenvalues -- 23.97658 24.02313 24.19537 35.58619 35.67977 Alpha virt. eigenvalues -- 50.02612 50.06864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348752 -0.115378 0.013218 -0.104691 0.020559 0.282952 2 C -0.115378 5.166398 0.341193 -0.035455 -0.003515 0.006651 3 N 0.013218 0.341193 6.411024 0.355340 -0.030648 -0.050323 4 C -0.104691 -0.035455 0.355340 4.535869 0.337905 0.435561 5 O 0.020559 -0.003515 -0.030648 0.337905 8.208224 -0.057258 6 N 0.282952 0.006651 -0.050323 0.435561 -0.057258 6.482153 7 H -0.065106 0.026699 0.003076 -0.041469 0.009469 0.395910 8 H 0.002205 -0.033389 0.381768 -0.039833 0.007266 0.009858 9 O 0.049661 0.308868 -0.051816 0.005336 0.000662 -0.000073 10 C 0.034528 0.039793 -0.012848 -0.022614 0.004116 -0.049269 11 H -0.017642 -0.013546 -0.000543 0.001482 0.000021 0.006455 12 H -0.053000 0.014773 -0.000488 -0.001785 0.000034 -0.004000 13 H -0.026243 -0.006966 0.000758 -0.002102 -0.000153 -0.001287 14 H 0.483200 -0.071237 0.007450 0.000650 0.001523 -0.069736 7 8 9 10 11 12 1 C -0.065106 0.002205 0.049661 0.034528 -0.017642 -0.053000 2 C 0.026699 -0.033389 0.308868 0.039793 -0.013546 0.014773 3 N 0.003076 0.381768 -0.051816 -0.012848 -0.000543 -0.000488 4 C -0.041469 -0.039833 0.005336 -0.022614 0.001482 -0.001785 5 O 0.009469 0.007266 0.000662 0.004116 0.000021 0.000034 6 N 0.395910 0.009858 -0.000073 -0.049269 0.006455 -0.004000 7 H 0.419496 0.000059 -0.000329 0.002234 -0.000166 0.001889 8 H 0.000059 0.394033 0.010334 0.003512 -0.000051 0.000036 9 O -0.000329 0.010334 8.186620 -0.040874 0.001329 -0.000174 10 C 0.002234 0.003512 -0.040874 5.292744 0.405004 0.414649 11 H -0.000166 -0.000051 0.001329 0.405004 0.514809 -0.026416 12 H 0.001889 0.000036 -0.000174 0.414649 -0.026416 0.567269 13 H 0.000201 -0.000104 0.000177 0.410298 -0.024450 -0.029358 14 H -0.003361 -0.000277 -0.005022 -0.050819 -0.002787 -0.006567 13 14 1 C -0.026243 0.483200 2 C -0.006966 -0.071237 3 N 0.000758 0.007450 4 C -0.002102 0.000650 5 O -0.000153 0.001523 6 N -0.001287 -0.069736 7 H 0.000201 -0.003361 8 H -0.000104 -0.000277 9 O 0.000177 -0.005022 10 C 0.410298 -0.050819 11 H -0.024450 -0.002787 12 H -0.029358 -0.006567 13 H 0.536238 0.006522 14 H 0.006522 0.592343 Mulliken charges: 1 1 C 0.146985 2 C 0.375112 3 N -0.367161 4 C 0.575807 5 O -0.498205 6 N -0.387594 7 H 0.251397 8 H 0.264582 9 O -0.464699 10 C -0.430455 11 H 0.156502 12 H 0.123139 13 H 0.136470 14 H 0.118119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265104 2 C 0.375112 3 N -0.102579 4 C 0.575807 5 O -0.498205 6 N -0.136196 9 O -0.464699 10 C -0.014345 APT charges: 1 1 C 0.244454 2 C 1.063883 3 N -0.808606 4 C 1.409034 5 O -0.887253 6 N -0.697173 7 H 0.212330 8 H 0.233003 9 O -0.794324 10 C 0.043297 11 H 0.017419 12 H -0.007620 13 H 0.003993 14 H -0.032438 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212016 2 C 1.063883 3 N -0.575602 4 C 1.409034 5 O -0.887253 6 N -0.484843 9 O -0.794324 10 C 0.057089 Electronic spatial extent (au): = 892.9558 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4341 Y= -2.2949 Z= 0.7883 Tot= 2.8186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0598 YY= -43.6313 ZZ= -45.2142 XY= -7.5780 XZ= -0.6875 YZ= -2.6901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4247 YY= 6.0038 ZZ= 4.4209 XY= -7.5780 XZ= -0.6875 YZ= -2.6901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7706 YYY= -6.3127 ZZZ= 1.0785 XYY= -17.9248 XXY= -5.5263 XXZ= 2.0258 XZZ= -0.4643 YZZ= 0.6804 YYZ= 1.5625 XYZ= 2.1426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6080 YYYY= -347.4217 ZZZZ= -78.2778 XXXY= -17.2173 XXXZ= -5.7258 YYYX= -17.0794 YYYZ= -16.1652 ZZZX= 2.2929 ZZZY= -2.1204 XXYY= -181.1805 XXZZ= -126.1789 YYZZ= -74.8039 XXYZ= -4.3099 YYXZ= 0.3660 ZZXY= 1.8773 N-N= 3.774649168887D+02 E-N=-1.728427253824D+03 KE= 4.146257879442D+02 Exact polarizability: 85.789 0.763 68.764 2.221 -1.813 47.529 Approx polarizability: 124.198 6.227 96.947 5.443 -3.684 70.911 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 0.000000425 0.000000262 0.000001825 2 6 0.000000225 0.000001129 0.000003194 3 7 -0.000004649 0.000006418 0.000034441 4 6 -0.000001728 0.000000699 0.000003484 5 8 0.000003331 -0.000004630 -0.000021249 6 7 -0.000000518 0.000000672 0.000003868 7 1 0.000001059 0.000000582 -0.000003293 8 1 -0.000000117 0.000000126 0.000002666 9 8 0.000002605 -0.000005829 -0.000023807 10 6 -0.000000540 0.000000261 0.000001240 11 1 -0.000000111 0.000000166 -0.000000679 12 1 -0.000000021 0.000000096 -0.000001026 13 1 -0.000000399 0.000000620 -0.000000535 14 1 0.000000438 -0.000000572 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034441 RMS 0.000007577 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4649267334 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000009 -0.000018 0.000000 Rot= 1.000000 -0.000030 0.000012 0.000016 Ang= -0.00 deg. 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) = -416.170227404 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55521940D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.87D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.56D-06 3.29D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12619 -19.11336 -14.37693 -14.36180 -10.32475 Alpha occ. eigenvalues -- -10.30697 -10.25094 -10.18953 -1.09386 -1.06802 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79517 -0.69536 -0.66597 Alpha occ. eigenvalues -- -0.62793 -0.54502 -0.52589 -0.51354 -0.47510 Alpha occ. eigenvalues -- -0.46418 -0.45114 -0.42405 -0.42039 -0.40475 Alpha occ. eigenvalues -- -0.39885 -0.31035 -0.30818 -0.28797 -0.28200 Alpha virt. eigenvalues -- -0.03256 -0.00876 0.00962 0.01662 0.02331 Alpha virt. eigenvalues -- 0.03124 0.04739 0.05064 0.05736 0.06162 Alpha virt. eigenvalues -- 0.06956 0.08596 0.09121 0.09369 0.10333 Alpha virt. eigenvalues -- 0.11588 0.12240 0.13656 0.14231 0.14383 Alpha virt. eigenvalues -- 0.15658 0.16487 0.17088 0.17929 0.19427 Alpha virt. eigenvalues -- 0.20039 0.20914 0.21359 0.22867 0.23709 Alpha virt. eigenvalues -- 0.24511 0.26009 0.26089 0.26502 0.27401 Alpha virt. eigenvalues -- 0.28798 0.29702 0.30587 0.31146 0.31410 Alpha virt. eigenvalues -- 0.31976 0.32451 0.33541 0.35815 0.38222 Alpha virt. eigenvalues -- 0.39889 0.40598 0.44005 0.45509 0.46110 Alpha virt. eigenvalues -- 0.48576 0.51468 0.52989 0.55610 0.55898 Alpha virt. eigenvalues -- 0.57466 0.59398 0.60887 0.61263 0.63254 Alpha virt. eigenvalues -- 0.63960 0.65228 0.66288 0.67347 0.69789 Alpha virt. eigenvalues -- 0.71312 0.72193 0.72226 0.75627 0.77428 Alpha virt. eigenvalues -- 0.79136 0.80832 0.83148 0.83838 0.84977 Alpha virt. eigenvalues -- 0.86415 0.91554 0.93087 0.95109 0.96180 Alpha virt. eigenvalues -- 1.00288 1.01788 1.02262 1.06704 1.07214 Alpha virt. eigenvalues -- 1.10620 1.10791 1.11397 1.12478 1.14803 Alpha virt. eigenvalues -- 1.15477 1.15751 1.19144 1.22088 1.23558 Alpha virt. eigenvalues -- 1.24637 1.27215 1.30467 1.31536 1.34606 Alpha virt. eigenvalues -- 1.36557 1.37960 1.40452 1.42450 1.45904 Alpha virt. eigenvalues -- 1.47547 1.50705 1.53914 1.59654 1.61834 Alpha virt. eigenvalues -- 1.65435 1.66883 1.71161 1.73147 1.74026 Alpha virt. eigenvalues -- 1.76870 1.81592 1.84260 1.85449 1.87473 Alpha virt. eigenvalues -- 1.89989 1.91837 1.93341 1.97132 1.99540 Alpha virt. eigenvalues -- 2.04088 2.09624 2.13587 2.17883 2.21286 Alpha virt. eigenvalues -- 2.23021 2.25708 2.27814 2.34570 2.37300 Alpha virt. eigenvalues -- 2.41966 2.45022 2.45521 2.55587 2.58771 Alpha virt. eigenvalues -- 2.61741 2.63295 2.65844 2.68546 2.72609 Alpha virt. eigenvalues -- 2.76415 2.79324 2.82906 2.85361 2.89197 Alpha virt. eigenvalues -- 2.91567 2.93852 3.06682 3.14761 3.22197 Alpha virt. eigenvalues -- 3.26158 3.26751 3.30936 3.32553 3.33206 Alpha virt. eigenvalues -- 3.39326 3.41916 3.44027 3.47538 3.49313 Alpha virt. eigenvalues -- 3.50856 3.52191 3.53282 3.57905 3.59065 Alpha virt. eigenvalues -- 3.63177 3.64166 3.66807 3.71309 3.75147 Alpha virt. eigenvalues -- 3.83143 3.89106 3.91907 3.99141 4.10312 Alpha virt. eigenvalues -- 4.21102 4.22780 4.26971 4.44002 4.85045 Alpha virt. eigenvalues -- 4.93302 4.93590 4.96526 4.98619 5.02186 Alpha virt. eigenvalues -- 5.02906 5.06318 5.08136 5.09526 5.12047 Alpha virt. eigenvalues -- 5.14679 5.28148 5.34917 5.38030 5.58132 Alpha virt. eigenvalues -- 5.65307 5.72493 6.08843 6.18980 6.81042 Alpha virt. eigenvalues -- 6.83433 6.84869 6.87301 7.06700 7.08399 Alpha virt. eigenvalues -- 7.22196 7.23187 7.28270 7.29830 23.89519 Alpha virt. eigenvalues -- 23.97663 24.02306 24.19542 35.58627 35.67978 Alpha virt. eigenvalues -- 50.02616 50.06867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349055 -0.115821 0.012838 -0.104283 0.020495 0.282843 2 C -0.115821 5.166707 0.341319 -0.035526 -0.003484 0.006682 3 N 0.012838 0.341319 6.411061 0.355382 -0.030628 -0.050330 4 C -0.104283 -0.035526 0.355382 4.535620 0.337855 0.435448 5 O 0.020495 -0.003484 -0.030628 0.337855 8.208264 -0.057210 6 N 0.282843 0.006682 -0.050330 0.435448 -0.057210 6.482277 7 H -0.065335 0.026744 0.003076 -0.041409 0.009473 0.396008 8 H 0.002147 -0.033386 0.381832 -0.039832 0.007253 0.009878 9 O 0.049812 0.308715 -0.051798 0.005301 0.000661 -0.000109 10 C 0.034646 0.039782 -0.012769 -0.022537 0.004121 -0.049142 11 H -0.017487 -0.013451 -0.000555 0.001463 0.000021 0.006443 12 H -0.053179 0.014616 -0.000468 -0.001784 0.000035 -0.004025 13 H -0.026433 -0.006774 0.000761 -0.002116 -0.000151 -0.001243 14 H 0.483163 -0.071034 0.007410 0.000599 0.001521 -0.069674 7 8 9 10 11 12 1 C -0.065335 0.002147 0.049812 0.034646 -0.017487 -0.053179 2 C 0.026744 -0.033386 0.308715 0.039782 -0.013451 0.014616 3 N 0.003076 0.381832 -0.051798 -0.012769 -0.000555 -0.000468 4 C -0.041409 -0.039832 0.005301 -0.022537 0.001463 -0.001784 5 O 0.009473 0.007253 0.000661 0.004121 0.000021 0.000035 6 N 0.396008 0.009878 -0.000109 -0.049142 0.006443 -0.004025 7 H 0.419421 0.000059 -0.000329 0.002279 -0.000165 0.001900 8 H 0.000059 0.394063 0.010335 0.003522 -0.000050 0.000036 9 O -0.000329 0.010335 8.186585 -0.040689 0.001234 -0.000166 10 C 0.002279 0.003522 -0.040689 5.292077 0.404905 0.414906 11 H -0.000165 -0.000050 0.001234 0.404905 0.514958 -0.026433 12 H 0.001900 0.000036 -0.000166 0.414906 -0.026433 0.567292 13 H 0.000199 -0.000105 0.000152 0.410295 -0.024467 -0.029352 14 H -0.003347 -0.000279 -0.005056 -0.050893 -0.002853 -0.006505 13 14 1 C -0.026433 0.483163 2 C -0.006774 -0.071034 3 N 0.000761 0.007410 4 C -0.002116 0.000599 5 O -0.000151 0.001521 6 N -0.001243 -0.069674 7 H 0.000199 -0.003347 8 H -0.000105 -0.000279 9 O 0.000152 -0.005056 10 C 0.410295 -0.050893 11 H -0.024467 -0.002853 12 H -0.029352 -0.006505 13 H 0.536255 0.006522 14 H 0.006522 0.592311 Mulliken charges: 1 1 C 0.147539 2 C 0.374911 3 N -0.367131 4 C 0.575820 5 O -0.498227 6 N -0.387845 7 H 0.251426 8 H 0.264526 9 O -0.464647 10 C -0.430504 11 H 0.156435 12 H 0.123126 13 H 0.136457 14 H 0.118114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265653 2 C 0.374911 3 N -0.102605 4 C 0.575820 5 O -0.498227 6 N -0.136420 9 O -0.464647 10 C -0.014485 APT charges: 1 1 C 0.244542 2 C 1.063935 3 N -0.808600 4 C 1.409097 5 O -0.887290 6 N -0.697255 7 H 0.212363 8 H 0.232993 9 O -0.794304 10 C 0.043381 11 H 0.017253 12 H -0.007575 13 H 0.003958 14 H -0.032498 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212044 2 C 1.063935 3 N -0.575608 4 C 1.409097 5 O -0.887290 6 N -0.484892 9 O -0.794304 10 C 0.057017 Electronic spatial extent (au): = 892.9503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4350 Y= -2.2962 Z= 0.7896 Tot= 2.8205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0606 YY= -43.6257 ZZ= -45.2177 XY= -7.5802 XZ= -0.6849 YZ= -2.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4260 YY= 6.0090 ZZ= 4.4170 XY= -7.5802 XZ= -0.6849 YZ= -2.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7724 YYY= -6.3341 ZZZ= 1.0661 XYY= -17.9290 XXY= -5.5233 XXZ= 2.0547 XZZ= -0.4536 YZZ= 0.6930 YYZ= 1.5571 XYZ= 2.1522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5187 YYYY= -347.3918 ZZZZ= -78.2642 XXXY= -17.2665 XXXZ= -5.7283 YYYX= -17.0599 YYYZ= -16.1099 ZZZX= 2.2870 ZZZY= -2.1253 XXYY= -181.2054 XXZZ= -126.1709 YYZZ= -74.8406 XXYZ= -4.2861 YYXZ= 0.3789 ZZXY= 1.8763 N-N= 3.774649267334D+02 E-N=-1.728427237255D+03 KE= 4.146257264547D+02 Exact polarizability: 85.790 0.766 68.766 2.221 -1.814 47.529 Approx polarizability: 124.200 6.231 96.947 5.439 -3.691 70.912 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 -0.000003226 -0.000004432 -0.000004230 2 6 -0.000001113 -0.000004414 0.000000198 3 7 0.000000370 0.000000669 0.000003753 4 6 -0.000002247 0.000001648 -0.000000410 5 8 -0.000003087 0.000010275 -0.000002484 6 7 -0.000005566 -0.000002608 -0.000003118 7 1 -0.000000435 -0.000000401 -0.000001014 8 1 -0.000000037 0.000000401 0.000002256 9 8 0.000004860 -0.000012542 0.000010128 10 6 0.000013544 0.000003545 -0.000004763 11 1 -0.000012462 0.000009718 -0.000016766 12 1 0.000015739 0.000014722 0.000008080 13 1 -0.000006390 -0.000016243 0.000009013 14 1 0.000000049 -0.000000336 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016766 RMS 0.000007264 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4673537352 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000009 0.000018 -0.000000 Rot= 1.000000 0.000030 -0.000012 -0.000016 Ang= 0.00 deg. 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) = -416.170227397 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55472298D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.87D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.63D-06 3.32D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12619 -19.11337 -14.37694 -14.36181 -10.32477 Alpha occ. eigenvalues -- -10.30695 -10.25093 -10.18949 -1.09386 -1.06802 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79516 -0.69535 -0.66597 Alpha occ. eigenvalues -- -0.62792 -0.54503 -0.52588 -0.51356 -0.47509 Alpha occ. eigenvalues -- -0.46419 -0.45115 -0.42405 -0.42038 -0.40469 Alpha occ. eigenvalues -- -0.39880 -0.31036 -0.30819 -0.28798 -0.28201 Alpha virt. eigenvalues -- -0.03256 -0.00876 0.00962 0.01664 0.02332 Alpha virt. eigenvalues -- 0.03124 0.04737 0.05065 0.05734 0.06161 Alpha virt. eigenvalues -- 0.06959 0.08593 0.09115 0.09371 0.10329 Alpha virt. eigenvalues -- 0.11596 0.12241 0.13639 0.14260 0.14392 Alpha virt. eigenvalues -- 0.15650 0.16480 0.17090 0.17903 0.19437 Alpha virt. eigenvalues -- 0.20055 0.20910 0.21366 0.22872 0.23702 Alpha virt. eigenvalues -- 0.24509 0.26013 0.26088 0.26498 0.27386 Alpha virt. eigenvalues -- 0.28794 0.29704 0.30586 0.31158 0.31404 Alpha virt. eigenvalues -- 0.31983 0.32455 0.33532 0.35805 0.38225 Alpha virt. eigenvalues -- 0.39907 0.40570 0.43999 0.45520 0.46090 Alpha virt. eigenvalues -- 0.48573 0.51414 0.52990 0.55600 0.55906 Alpha virt. eigenvalues -- 0.57478 0.59403 0.60912 0.61261 0.63273 Alpha virt. eigenvalues -- 0.63948 0.65234 0.66294 0.67352 0.69776 Alpha virt. eigenvalues -- 0.71329 0.72214 0.72236 0.75630 0.77424 Alpha virt. eigenvalues -- 0.79123 0.80829 0.83164 0.83855 0.84981 Alpha virt. eigenvalues -- 0.86433 0.91551 0.93110 0.95064 0.96213 Alpha virt. eigenvalues -- 1.00303 1.01766 1.02262 1.06678 1.07194 Alpha virt. eigenvalues -- 1.10636 1.10796 1.11402 1.12477 1.14807 Alpha virt. eigenvalues -- 1.15485 1.15738 1.19161 1.22076 1.23544 Alpha virt. eigenvalues -- 1.24649 1.27232 1.30470 1.31518 1.34617 Alpha virt. eigenvalues -- 1.36546 1.37920 1.40460 1.42492 1.45950 Alpha virt. eigenvalues -- 1.47504 1.50700 1.53897 1.59662 1.61828 Alpha virt. eigenvalues -- 1.65438 1.66872 1.71193 1.73130 1.74009 Alpha virt. eigenvalues -- 1.76865 1.81579 1.84297 1.85481 1.87521 Alpha virt. eigenvalues -- 1.89954 1.91828 1.93340 1.97205 1.99518 Alpha virt. eigenvalues -- 2.04027 2.09646 2.13540 2.17875 2.21268 Alpha virt. eigenvalues -- 2.22998 2.25694 2.27902 2.34561 2.37260 Alpha virt. eigenvalues -- 2.42028 2.45039 2.45572 2.55588 2.58785 Alpha virt. eigenvalues -- 2.61747 2.63331 2.65888 2.68524 2.72538 Alpha virt. eigenvalues -- 2.76420 2.79287 2.82891 2.85354 2.89238 Alpha virt. eigenvalues -- 2.91625 2.93918 3.06664 3.14689 3.22190 Alpha virt. eigenvalues -- 3.26202 3.26736 3.30891 3.32572 3.33245 Alpha virt. eigenvalues -- 3.39306 3.41910 3.43983 3.47504 3.49338 Alpha virt. eigenvalues -- 3.50847 3.52271 3.53373 3.57850 3.59057 Alpha virt. eigenvalues -- 3.63112 3.64149 3.66828 3.71320 3.75133 Alpha virt. eigenvalues -- 3.83164 3.89096 3.91939 3.99115 4.10320 Alpha virt. eigenvalues -- 4.21117 4.22816 4.26945 4.43993 4.85048 Alpha virt. eigenvalues -- 4.93292 4.93590 4.96530 4.98618 5.02188 Alpha virt. eigenvalues -- 5.02903 5.06312 5.08125 5.09532 5.12041 Alpha virt. eigenvalues -- 5.14692 5.28158 5.34913 5.38033 5.58141 Alpha virt. eigenvalues -- 5.65301 5.72494 6.08842 6.18980 6.81037 Alpha virt. eigenvalues -- 6.83430 6.84876 6.87299 7.06699 7.08399 Alpha virt. eigenvalues -- 7.22198 7.23194 7.28260 7.29830 23.89514 Alpha virt. eigenvalues -- 23.97657 24.02322 24.19544 35.58626 35.67977 Alpha virt. eigenvalues -- 50.02611 50.06865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347520 -0.114303 0.013018 -0.104483 0.020492 0.283297 2 C -0.114303 5.165254 0.341249 -0.035540 -0.003459 0.006346 3 N 0.013018 0.341249 6.411282 0.355223 -0.030670 -0.050243 4 C -0.104483 -0.035540 0.355223 4.535748 0.337899 0.435523 5 O 0.020492 -0.003459 -0.030670 0.337899 8.208262 -0.057233 6 N 0.283297 0.006346 -0.050243 0.435523 -0.057233 6.482173 7 H -0.065130 0.026715 0.003083 -0.041520 0.009473 0.395936 8 H 0.002187 -0.033369 0.381789 -0.039862 0.007262 0.009880 9 O 0.049340 0.308856 -0.051764 0.005312 0.000663 -0.000020 10 C 0.035009 0.039749 -0.012768 -0.022732 0.004156 -0.049444 11 H -0.017823 -0.013605 -0.000540 0.001503 0.000021 0.006458 12 H -0.052874 0.014878 -0.000496 -0.001793 0.000033 -0.003986 13 H -0.026153 -0.007091 0.000753 -0.002091 -0.000157 -0.001316 14 H 0.482859 -0.070974 0.007401 0.000639 0.001518 -0.069739 7 8 9 10 11 12 1 C -0.065130 0.002187 0.049340 0.035009 -0.017823 -0.052874 2 C 0.026715 -0.033369 0.308856 0.039749 -0.013605 0.014878 3 N 0.003083 0.381789 -0.051764 -0.012768 -0.000540 -0.000496 4 C -0.041520 -0.039862 0.005312 -0.022732 0.001503 -0.001793 5 O 0.009473 0.007262 0.000663 0.004156 0.000021 0.000033 6 N 0.395936 0.009880 -0.000020 -0.049444 0.006458 -0.003986 7 H 0.419449 0.000059 -0.000331 0.002286 -0.000169 0.001891 8 H 0.000059 0.394032 0.010323 0.003507 -0.000052 0.000036 9 O -0.000331 0.010323 8.186794 -0.040761 0.001400 -0.000179 10 C 0.002286 0.003507 -0.040761 5.292724 0.405095 0.414496 11 H -0.000169 -0.000052 0.001400 0.405095 0.514618 -0.026399 12 H 0.001891 0.000036 -0.000179 0.414496 -0.026399 0.567259 13 H 0.000207 -0.000103 0.000187 0.410309 -0.024412 -0.029386 14 H -0.003349 -0.000280 -0.005018 -0.050748 -0.002718 -0.006635 13 14 1 C -0.026153 0.482859 2 C -0.007091 -0.070974 3 N 0.000753 0.007401 4 C -0.002091 0.000639 5 O -0.000157 0.001518 6 N -0.001316 -0.069739 7 H 0.000207 -0.003349 8 H -0.000103 -0.000280 9 O 0.000187 -0.005018 10 C 0.410309 -0.050748 11 H -0.024412 -0.002718 12 H -0.029386 -0.006635 13 H 0.536229 0.006522 14 H 0.006522 0.592415 Mulliken charges: 1 1 C 0.147044 2 C 0.375294 3 N -0.367316 4 C 0.576174 5 O -0.498260 6 N -0.387633 7 H 0.251398 8 H 0.264591 9 O -0.464801 10 C -0.430876 11 H 0.156622 12 H 0.123153 13 H 0.136501 14 H 0.118107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265152 2 C 0.375294 3 N -0.102725 4 C 0.576174 5 O -0.498260 6 N -0.136235 9 O -0.464801 10 C -0.014599 APT charges: 1 1 C 0.244414 2 C 1.063789 3 N -0.808587 4 C 1.409069 5 O -0.887270 6 N -0.697224 7 H 0.212391 8 H 0.232997 9 O -0.794312 10 C 0.043200 11 H 0.017622 12 H -0.007662 13 H 0.004012 14 H -0.032439 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211975 2 C 1.063789 3 N -0.575589 4 C 1.409069 5 O -0.887270 6 N -0.484833 9 O -0.794312 10 C 0.057171 Electronic spatial extent (au): = 892.9545 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4341 Y= -2.2953 Z= 0.7890 Tot= 2.8192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0620 YY= -43.6231 ZZ= -45.2190 XY= -7.5755 XZ= -0.6880 YZ= -2.6809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4273 YY= 6.0116 ZZ= 4.4157 XY= -7.5755 XZ= -0.6880 YZ= -2.6809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7636 YYY= -6.3176 ZZZ= 1.0699 XYY= -17.9233 XXY= -5.5225 XXZ= 2.0456 XZZ= -0.4586 YZZ= 0.6802 YYZ= 1.5613 XYZ= 2.1410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7154 YYYY= -347.3291 ZZZZ= -78.2636 XXXY= -17.1947 XXXZ= -5.8033 YYYX= -17.0606 YYYZ= -16.1488 ZZZX= 2.3017 ZZZY= -2.1140 XXYY= -181.1592 XXZZ= -126.2038 YYZZ= -74.7979 XXYZ= -4.3097 YYXZ= 0.3939 ZZXY= 1.8737 N-N= 3.774673537352D+02 E-N=-1.728432305665D+03 KE= 4.146257431844D+02 Exact polarizability: 85.792 0.758 68.761 2.223 -1.812 47.527 Approx polarizability: 124.207 6.219 96.942 5.443 -3.686 70.908 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 0.000003112 0.000004090 0.000004117 2 6 0.000000586 0.000004489 0.000000939 3 7 -0.000000355 -0.000000707 -0.000002004 4 6 0.000002037 -0.000001570 0.000001430 5 8 0.000003242 -0.000010228 0.000004195 6 7 0.000005558 0.000002797 0.000003014 7 1 0.000000798 0.000000013 0.000000284 8 1 -0.000000049 -0.000000252 0.000000367 9 8 -0.000004890 0.000012404 -0.000009148 10 6 -0.000001756 -0.000010682 -0.000003743 11 1 -0.000004248 -0.000019206 0.000011260 12 1 -0.000016262 0.000004199 -0.000016838 13 1 0.000011690 0.000015313 0.000006089 14 1 0.000000537 -0.000000660 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019206 RMS 0.000007139 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4850174852 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000014 0.000098 -0.000007 Rot= 1.000000 -0.000014 0.000001 -0.000018 Ang= -0.00 deg. 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) = -416.170227335 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55666702D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.93D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.36D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12618 -19.11339 -14.37695 -14.36182 -10.32478 Alpha occ. eigenvalues -- -10.30693 -10.25091 -10.18946 -1.09387 -1.06803 Alpha occ. eigenvalues -- -0.99553 -0.92376 -0.79518 -0.69530 -0.66597 Alpha occ. eigenvalues -- -0.62793 -0.54502 -0.52593 -0.51354 -0.47508 Alpha occ. eigenvalues -- -0.46420 -0.45115 -0.42403 -0.42036 -0.40464 Alpha occ. eigenvalues -- -0.39884 -0.31036 -0.30820 -0.28804 -0.28198 Alpha virt. eigenvalues -- -0.03254 -0.00878 0.00962 0.01662 0.02332 Alpha virt. eigenvalues -- 0.03123 0.04739 0.05066 0.05735 0.06162 Alpha virt. eigenvalues -- 0.06957 0.08597 0.09119 0.09371 0.10330 Alpha virt. eigenvalues -- 0.11590 0.12243 0.13649 0.14249 0.14391 Alpha virt. eigenvalues -- 0.15658 0.16488 0.17085 0.17916 0.19431 Alpha virt. eigenvalues -- 0.20044 0.20913 0.21363 0.22868 0.23708 Alpha virt. eigenvalues -- 0.24510 0.26012 0.26092 0.26502 0.27395 Alpha virt. eigenvalues -- 0.28803 0.29706 0.30584 0.31150 0.31407 Alpha virt. eigenvalues -- 0.31981 0.32451 0.33534 0.35813 0.38214 Alpha virt. eigenvalues -- 0.39899 0.40600 0.43994 0.45518 0.46101 Alpha virt. eigenvalues -- 0.48585 0.51447 0.52990 0.55600 0.55897 Alpha virt. eigenvalues -- 0.57474 0.59407 0.60900 0.61276 0.63258 Alpha virt. eigenvalues -- 0.63966 0.65221 0.66291 0.67358 0.69784 Alpha virt. eigenvalues -- 0.71317 0.72197 0.72230 0.75623 0.77419 Alpha virt. eigenvalues -- 0.79134 0.80833 0.83147 0.83828 0.84986 Alpha virt. eigenvalues -- 0.86420 0.91552 0.93100 0.95086 0.96184 Alpha virt. eigenvalues -- 1.00312 1.01790 1.02301 1.06710 1.07205 Alpha virt. eigenvalues -- 1.10638 1.10794 1.11404 1.12474 1.14810 Alpha virt. eigenvalues -- 1.15479 1.15736 1.19145 1.22091 1.23561 Alpha virt. eigenvalues -- 1.24651 1.27221 1.30474 1.31529 1.34610 Alpha virt. eigenvalues -- 1.36545 1.37943 1.40462 1.42452 1.45925 Alpha virt. eigenvalues -- 1.47551 1.50708 1.53927 1.59658 1.61829 Alpha virt. eigenvalues -- 1.65438 1.66872 1.71191 1.73136 1.74027 Alpha virt. eigenvalues -- 1.76866 1.81575 1.84271 1.85470 1.87501 Alpha virt. eigenvalues -- 1.89977 1.91824 1.93347 1.97159 1.99520 Alpha virt. eigenvalues -- 2.04091 2.09629 2.13581 2.17874 2.21260 Alpha virt. eigenvalues -- 2.23021 2.25704 2.27872 2.34574 2.37275 Alpha virt. eigenvalues -- 2.42003 2.45039 2.45564 2.55593 2.58782 Alpha virt. eigenvalues -- 2.61736 2.63308 2.65855 2.68535 2.72567 Alpha virt. eigenvalues -- 2.76425 2.79298 2.82906 2.85343 2.89209 Alpha virt. eigenvalues -- 2.91595 2.93867 3.06650 3.14761 3.22208 Alpha virt. eigenvalues -- 3.26179 3.26741 3.30925 3.32568 3.33223 Alpha virt. eigenvalues -- 3.39334 3.41910 3.44018 3.47525 3.49325 Alpha virt. eigenvalues -- 3.50845 3.52237 3.53319 3.57892 3.59070 Alpha virt. eigenvalues -- 3.63160 3.64116 3.66824 3.71311 3.75133 Alpha virt. eigenvalues -- 3.83144 3.89111 3.91907 3.99162 4.10320 Alpha virt. eigenvalues -- 4.21115 4.22816 4.27001 4.43980 4.85025 Alpha virt. eigenvalues -- 4.93293 4.93589 4.96528 4.98617 5.02202 Alpha virt. eigenvalues -- 5.02905 5.06309 5.08131 5.09531 5.12049 Alpha virt. eigenvalues -- 5.14713 5.28156 5.34900 5.38030 5.58085 Alpha virt. eigenvalues -- 5.65267 5.72471 6.08839 6.18980 6.81044 Alpha virt. eigenvalues -- 6.83432 6.84875 6.87296 7.06702 7.08400 Alpha virt. eigenvalues -- 7.22194 7.23191 7.28270 7.29825 23.89521 Alpha virt. eigenvalues -- 23.97666 24.02319 24.19543 35.58622 35.67977 Alpha virt. eigenvalues -- 50.02617 50.06867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350102 -0.115228 0.012866 -0.104397 0.020628 0.282897 2 C -0.115228 5.165157 0.341567 -0.035657 -0.003512 0.006607 3 N 0.012866 0.341567 6.410852 0.355353 -0.030635 -0.050304 4 C -0.104397 -0.035657 0.355353 4.535886 0.337797 0.435515 5 O 0.020628 -0.003512 -0.030635 0.337797 8.208280 -0.057261 6 N 0.282897 0.006607 -0.050304 0.435515 -0.057261 6.481965 7 H -0.065165 0.026692 0.003077 -0.041457 0.009457 0.396004 8 H 0.002120 -0.033373 0.381829 -0.039833 0.007254 0.009873 9 O 0.049605 0.308807 -0.051817 0.005313 0.000661 -0.000077 10 C 0.034206 0.040075 -0.012779 -0.022716 0.004137 -0.049180 11 H -0.017454 -0.013583 -0.000556 0.001474 0.000021 0.006430 12 H -0.053152 0.014792 -0.000477 -0.001786 0.000033 -0.003968 13 H -0.026270 -0.006930 0.000767 -0.002108 -0.000153 -0.001312 14 H 0.483208 -0.070942 0.007381 0.000600 0.001521 -0.069796 7 8 9 10 11 12 1 C -0.065165 0.002120 0.049605 0.034206 -0.017454 -0.053152 2 C 0.026692 -0.033373 0.308807 0.040075 -0.013583 0.014792 3 N 0.003077 0.381829 -0.051817 -0.012779 -0.000556 -0.000477 4 C -0.041457 -0.039833 0.005313 -0.022716 0.001474 -0.001786 5 O 0.009457 0.007254 0.000661 0.004137 0.000021 0.000033 6 N 0.396004 0.009873 -0.000077 -0.049180 0.006430 -0.003968 7 H 0.419489 0.000058 -0.000330 0.002246 -0.000166 0.001882 8 H 0.000058 0.394090 0.010327 0.003533 -0.000051 0.000037 9 O -0.000330 0.010327 8.186961 -0.040895 0.001293 -0.000164 10 C 0.002246 0.003533 -0.040895 5.292496 0.404953 0.414715 11 H -0.000166 -0.000051 0.001293 0.404953 0.514697 -0.026413 12 H 0.001882 0.000037 -0.000164 0.414715 -0.026413 0.567272 13 H 0.000203 -0.000104 0.000158 0.410289 -0.024455 -0.029349 14 H -0.003342 -0.000279 -0.005048 -0.050856 -0.002808 -0.006538 13 14 1 C -0.026270 0.483208 2 C -0.006930 -0.070942 3 N 0.000767 0.007381 4 C -0.002108 0.000600 5 O -0.000153 0.001521 6 N -0.001312 -0.069796 7 H 0.000203 -0.003342 8 H -0.000104 -0.000279 9 O 0.000158 -0.005048 10 C 0.410289 -0.050856 11 H -0.024455 -0.002808 12 H -0.029349 -0.006538 13 H 0.536269 0.006520 14 H 0.006520 0.592268 Mulliken charges: 1 1 C 0.146034 2 C 0.375529 3 N -0.367124 4 C 0.576015 5 O -0.498227 6 N -0.387396 7 H 0.251351 8 H 0.264519 9 O -0.464797 10 C -0.430225 11 H 0.156618 12 H 0.123116 13 H 0.136476 14 H 0.118111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264145 2 C 0.375529 3 N -0.102605 4 C 0.576015 5 O -0.498227 6 N -0.136044 9 O -0.464797 10 C -0.014015 APT charges: 1 1 C 0.244408 2 C 1.063696 3 N -0.808546 4 C 1.408983 5 O -0.887223 6 N -0.697144 7 H 0.212358 8 H 0.232996 9 O -0.794228 10 C 0.043145 11 H 0.017518 12 H -0.007595 13 H 0.003991 14 H -0.032359 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212049 2 C 1.063696 3 N -0.575550 4 C 1.408983 5 O -0.887223 6 N -0.484786 9 O -0.794228 10 C 0.057059 Electronic spatial extent (au): = 892.8164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4330 Y= -2.2933 Z= 0.7912 Tot= 2.8176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0629 YY= -43.6266 ZZ= -45.2131 XY= -7.5716 XZ= -0.6857 YZ= -2.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4287 YY= 6.0076 ZZ= 4.4211 XY= -7.5716 XZ= -0.6857 YZ= -2.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7617 YYY= -6.3111 ZZZ= 1.0715 XYY= -17.9189 XXY= -5.5315 XXZ= 2.0537 XZZ= -0.4605 YZZ= 0.6819 YYZ= 1.5656 XYZ= 2.1577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7665 YYYY= -347.0203 ZZZZ= -78.3003 XXXY= -17.2531 XXXZ= -5.7430 YYYX= -17.0845 YYYZ= -16.1022 ZZZX= 2.3112 ZZZY= -2.0889 XXYY= -181.1417 XXZZ= -126.2083 YYZZ= -74.7544 XXYZ= -4.2874 YYXZ= 0.3913 ZZXY= 1.8607 N-N= 3.774850174852D+02 E-N=-1.728467937653D+03 KE= 4.146260330378D+02 Exact polarizability: 85.794 0.762 68.745 2.217 -1.823 47.532 Approx polarizability: 124.212 6.219 96.926 5.432 -3.703 70.915 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 0.000016971 0.000009221 -0.000028129 2 6 0.000003691 0.000021216 -0.000014195 3 7 -0.000005864 0.000012989 0.000017305 4 6 0.000006317 0.000002397 0.000000789 5 8 0.000009509 -0.000017719 0.000003237 6 7 0.000018285 0.000014169 -0.000014766 7 1 0.000003156 -0.000000795 -0.000007313 8 1 -0.000001436 0.000001267 0.000006502 9 8 -0.000030166 0.000067120 0.000026775 10 6 -0.000014974 -0.000084134 0.000008876 11 1 0.000000424 -0.000010590 -0.000004152 12 1 -0.000005192 -0.000004243 0.000006711 13 1 -0.000002551 -0.000013108 0.000000833 14 1 0.000001831 0.000002211 -0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084134 RMS 0.000020461 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4474782373 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000014 -0.000098 0.000007 Rot= 1.000000 0.000014 -0.000001 0.000018 Ang= 0.00 deg. 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) = -416.170227330 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55329160D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.79D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.25D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12620 -19.11334 -14.37692 -14.36179 -10.32474 Alpha occ. eigenvalues -- -10.30699 -10.25097 -10.18955 -1.09385 -1.06801 Alpha occ. eigenvalues -- -0.99552 -0.92376 -0.79515 -0.69541 -0.66596 Alpha occ. eigenvalues -- -0.62792 -0.54503 -0.52584 -0.51356 -0.47511 Alpha occ. eigenvalues -- -0.46418 -0.45114 -0.42408 -0.42041 -0.40480 Alpha occ. eigenvalues -- -0.39882 -0.31034 -0.30817 -0.28792 -0.28203 Alpha virt. eigenvalues -- -0.03259 -0.00874 0.00961 0.01664 0.02331 Alpha virt. eigenvalues -- 0.03126 0.04736 0.05063 0.05735 0.06161 Alpha virt. eigenvalues -- 0.06958 0.08593 0.09117 0.09369 0.10332 Alpha virt. eigenvalues -- 0.11594 0.12238 0.13646 0.14242 0.14383 Alpha virt. eigenvalues -- 0.15651 0.16478 0.17093 0.17915 0.19433 Alpha virt. eigenvalues -- 0.20050 0.20911 0.21362 0.22870 0.23704 Alpha virt. eigenvalues -- 0.24510 0.26009 0.26085 0.26499 0.27393 Alpha virt. eigenvalues -- 0.28789 0.29701 0.30588 0.31155 0.31407 Alpha virt. eigenvalues -- 0.31978 0.32455 0.33539 0.35807 0.38232 Alpha virt. eigenvalues -- 0.39897 0.40568 0.44010 0.45511 0.46099 Alpha virt. eigenvalues -- 0.48564 0.51435 0.52988 0.55609 0.55908 Alpha virt. eigenvalues -- 0.57471 0.59395 0.60899 0.61248 0.63271 Alpha virt. eigenvalues -- 0.63942 0.65241 0.66291 0.67342 0.69782 Alpha virt. eigenvalues -- 0.71323 0.72210 0.72231 0.75634 0.77432 Alpha virt. eigenvalues -- 0.79125 0.80828 0.83166 0.83863 0.84973 Alpha virt. eigenvalues -- 0.86428 0.91553 0.93097 0.95085 0.96209 Alpha virt. eigenvalues -- 1.00279 1.01763 1.02223 1.06672 1.07203 Alpha virt. eigenvalues -- 1.10619 1.10793 1.11395 1.12480 1.14800 Alpha virt. eigenvalues -- 1.15482 1.15752 1.19161 1.22073 1.23541 Alpha virt. eigenvalues -- 1.24635 1.27226 1.30463 1.31524 1.34613 Alpha virt. eigenvalues -- 1.36558 1.37939 1.40450 1.42490 1.45929 Alpha virt. eigenvalues -- 1.47500 1.50696 1.53884 1.59658 1.61834 Alpha virt. eigenvalues -- 1.65435 1.66883 1.71164 1.73141 1.74009 Alpha virt. eigenvalues -- 1.76869 1.81596 1.84287 1.85461 1.87493 Alpha virt. eigenvalues -- 1.89967 1.91842 1.93335 1.97180 1.99537 Alpha virt. eigenvalues -- 2.04026 2.09641 2.13548 2.17885 2.21294 Alpha virt. eigenvalues -- 2.23000 2.25698 2.27846 2.34561 2.37287 Alpha virt. eigenvalues -- 2.41994 2.45026 2.45529 2.55581 2.58774 Alpha virt. eigenvalues -- 2.61753 2.63319 2.65878 2.68535 2.72580 Alpha virt. eigenvalues -- 2.76410 2.79313 2.82892 2.85372 2.89227 Alpha virt. eigenvalues -- 2.91597 2.93903 3.06696 3.14688 3.22179 Alpha virt. eigenvalues -- 3.26182 3.26746 3.30901 3.32557 3.33228 Alpha virt. eigenvalues -- 3.39297 3.41917 3.43992 3.47517 3.49326 Alpha virt. eigenvalues -- 3.50858 3.52222 3.53337 3.57864 3.59052 Alpha virt. eigenvalues -- 3.63127 3.64198 3.66812 3.71319 3.75147 Alpha virt. eigenvalues -- 3.83163 3.89091 3.91939 3.99095 4.10313 Alpha virt. eigenvalues -- 4.21109 4.22786 4.26916 4.44016 4.85068 Alpha virt. eigenvalues -- 4.93301 4.93591 4.96528 4.98620 5.02172 Alpha virt. eigenvalues -- 5.02903 5.06321 5.08130 5.09527 5.12039 Alpha virt. eigenvalues -- 5.14658 5.28149 5.34930 5.38032 5.58189 Alpha virt. eigenvalues -- 5.65341 5.72517 6.08847 6.18979 6.81036 Alpha virt. eigenvalues -- 6.83431 6.84871 6.87304 7.06697 7.08397 Alpha virt. eigenvalues -- 7.22200 7.23190 7.28260 7.29835 23.89512 Alpha virt. eigenvalues -- 23.97658 24.02310 24.19543 35.58631 35.67977 Alpha virt. eigenvalues -- 50.02610 50.06865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346460 -0.114893 0.012990 -0.104372 0.020361 0.283240 2 C -0.114893 5.166800 0.341001 -0.035407 -0.003431 0.006420 3 N 0.012990 0.341001 6.411491 0.355251 -0.030663 -0.050269 4 C -0.104372 -0.035407 0.355251 4.535481 0.337955 0.435458 5 O 0.020361 -0.003431 -0.030663 0.337955 8.208246 -0.057182 6 N 0.283240 0.006420 -0.050269 0.435458 -0.057182 6.482485 7 H -0.065298 0.026766 0.003082 -0.041472 0.009490 0.395939 8 H 0.002214 -0.033382 0.381791 -0.039861 0.007261 0.009885 9 O 0.049544 0.308764 -0.051746 0.005299 0.000664 -0.000052 10 C 0.035470 0.039457 -0.012759 -0.022553 0.004140 -0.049404 11 H -0.017849 -0.013473 -0.000539 0.001492 0.000021 0.006471 12 H -0.052898 0.014703 -0.000487 -0.001791 0.000035 -0.004044 13 H -0.026316 -0.006935 0.000748 -0.002098 -0.000154 -0.001247 14 H 0.482815 -0.071068 0.007430 0.000638 0.001517 -0.069617 7 8 9 10 11 12 1 C -0.065298 0.002214 0.049544 0.035470 -0.017849 -0.052898 2 C 0.026766 -0.033382 0.308764 0.039457 -0.013473 0.014703 3 N 0.003082 0.381791 -0.051746 -0.012759 -0.000539 -0.000487 4 C -0.041472 -0.039861 0.005299 -0.022553 0.001492 -0.001791 5 O 0.009490 0.007261 0.000664 0.004140 0.000021 0.000035 6 N 0.395939 0.009885 -0.000052 -0.049404 0.006471 -0.004044 7 H 0.419381 0.000060 -0.000330 0.002319 -0.000168 0.001909 8 H 0.000060 0.394005 0.010330 0.003496 -0.000050 0.000036 9 O -0.000330 0.010330 8.186419 -0.040555 0.001341 -0.000180 10 C 0.002319 0.003496 -0.040555 5.292249 0.405049 0.414689 11 H -0.000168 -0.000050 0.001341 0.405049 0.514877 -0.026419 12 H 0.001909 0.000036 -0.000180 0.414689 -0.026419 0.567278 13 H 0.000203 -0.000103 0.000180 0.410321 -0.024426 -0.029390 14 H -0.003355 -0.000280 -0.005025 -0.050785 -0.002763 -0.006601 13 14 1 C -0.026316 0.482815 2 C -0.006935 -0.071068 3 N 0.000748 0.007430 4 C -0.002098 0.000638 5 O -0.000154 0.001517 6 N -0.001247 -0.069617 7 H 0.000203 -0.003355 8 H -0.000103 -0.000280 9 O 0.000180 -0.005025 10 C 0.410321 -0.050785 11 H -0.024426 -0.002763 12 H -0.029390 -0.006601 13 H 0.536215 0.006525 14 H 0.006525 0.592457 Mulliken charges: 1 1 C 0.148533 2 C 0.374679 3 N -0.367321 4 C 0.575979 5 O -0.498260 6 N -0.388081 7 H 0.251473 8 H 0.264597 9 O -0.464652 10 C -0.431134 11 H 0.156438 12 H 0.123160 13 H 0.136479 14 H 0.118111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266644 2 C 0.374679 3 N -0.102724 4 C 0.575979 5 O -0.498260 6 N -0.136608 9 O -0.464652 10 C -0.015058 APT charges: 1 1 C 0.244555 2 C 1.064029 3 N -0.808641 4 C 1.409182 5 O -0.887337 6 N -0.697334 7 H 0.212396 8 H 0.232994 9 O -0.794389 10 C 0.043418 11 H 0.017361 12 H -0.007638 13 H 0.003980 14 H -0.032577 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211978 2 C 1.064029 3 N -0.575647 4 C 1.409182 5 O -0.887337 6 N -0.484938 9 O -0.794389 10 C 0.057122 Electronic spatial extent (au): = 893.0880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4361 Y= -2.2983 Z= 0.7873 Tot= 2.8222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0596 YY= -43.6221 ZZ= -45.2236 XY= -7.5842 XZ= -0.6873 YZ= -2.6744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4245 YY= 6.0130 ZZ= 4.4115 XY= -7.5842 XZ= -0.6873 YZ= -2.6744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7749 YYY= -6.3411 ZZZ= 1.0644 XYY= -17.9332 XXY= -5.5147 XXZ= 2.0463 XZZ= -0.4516 YZZ= 0.6912 YYZ= 1.5527 XYZ= 2.1357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4648 YYYY= -347.6997 ZZZZ= -78.2268 XXXY= -17.2090 XXXZ= -5.7896 YYYX= -17.0370 YYYZ= -16.1564 ZZZX= 2.2773 ZZZY= -2.1503 XXYY= -181.2221 XXZZ= -126.1659 YYZZ= -74.8837 XXYZ= -4.3076 YYXZ= 0.3811 ZZXY= 1.8890 N-N= 3.774474782373D+02 E-N=-1.728392103640D+03 KE= 4.146255253435D+02 Exact polarizability: 85.787 0.762 68.781 2.227 -1.804 47.524 Approx polarizability: 124.194 6.231 96.962 5.450 -3.675 70.904 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 -0.000016206 -0.000009978 0.000026601 2 6 -0.000003415 -0.000020137 0.000015113 3 7 0.000005704 -0.000012696 -0.000015713 4 6 -0.000006651 -0.000002168 0.000000169 5 8 -0.000009232 0.000017738 -0.000001512 6 7 -0.000018771 -0.000015882 0.000015349 7 1 -0.000002232 0.000002029 0.000005924 8 1 0.000001717 -0.000001805 -0.000003671 9 8 0.000029311 -0.000067790 -0.000025668 10 6 0.000015239 0.000083024 -0.000010550 11 1 -0.000001520 0.000010088 0.000002566 12 1 0.000005102 0.000006687 -0.000009637 13 1 0.000001897 0.000014279 -0.000000628 14 1 -0.000000943 -0.000003388 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083024 RMS 0.000020330 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4725263208 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000058 0.000015 0.000073 Rot= 1.000000 0.000052 -0.000016 0.000013 Ang= 0.01 deg. 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) = -416.170226817 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55446769D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.78D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.86D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.62D-06 3.30D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12624 -19.11341 -14.37698 -14.36179 -10.32477 Alpha occ. eigenvalues -- -10.30699 -10.25093 -10.18943 -1.09391 -1.06807 Alpha occ. eigenvalues -- -0.99554 -0.92380 -0.79513 -0.69530 -0.66592 Alpha occ. eigenvalues -- -0.62792 -0.54504 -0.52610 -0.51330 -0.47505 Alpha occ. eigenvalues -- -0.46421 -0.45118 -0.42404 -0.42033 -0.40473 Alpha occ. eigenvalues -- -0.39882 -0.31038 -0.30822 -0.28818 -0.28195 Alpha virt. eigenvalues -- -0.03259 -0.00884 0.00959 0.01658 0.02333 Alpha virt. eigenvalues -- 0.03118 0.04737 0.05064 0.05739 0.06163 Alpha virt. eigenvalues -- 0.06955 0.08596 0.09123 0.09369 0.10327 Alpha virt. eigenvalues -- 0.11589 0.12242 0.13646 0.14244 0.14399 Alpha virt. eigenvalues -- 0.15651 0.16489 0.17088 0.17913 0.19439 Alpha virt. eigenvalues -- 0.20040 0.20920 0.21366 0.22858 0.23701 Alpha virt. eigenvalues -- 0.24503 0.26018 0.26087 0.26506 0.27402 Alpha virt. eigenvalues -- 0.28769 0.29702 0.30574 0.31151 0.31403 Alpha virt. eigenvalues -- 0.31979 0.32440 0.33549 0.35792 0.38221 Alpha virt. eigenvalues -- 0.39892 0.40590 0.44012 0.45511 0.46098 Alpha virt. eigenvalues -- 0.48570 0.51445 0.53023 0.55564 0.55906 Alpha virt. eigenvalues -- 0.57479 0.59406 0.60904 0.61249 0.63275 Alpha virt. eigenvalues -- 0.63973 0.65217 0.66282 0.67352 0.69794 Alpha virt. eigenvalues -- 0.71309 0.72179 0.72236 0.75624 0.77383 Alpha virt. eigenvalues -- 0.79118 0.80823 0.83175 0.83793 0.84949 Alpha virt. eigenvalues -- 0.86414 0.91571 0.93073 0.95122 0.96172 Alpha virt. eigenvalues -- 1.00269 1.01789 1.02277 1.06710 1.07217 Alpha virt. eigenvalues -- 1.10649 1.10800 1.11391 1.12484 1.14820 Alpha virt. eigenvalues -- 1.15469 1.15742 1.19161 1.22096 1.23550 Alpha virt. eigenvalues -- 1.24700 1.27205 1.30462 1.31435 1.34570 Alpha virt. eigenvalues -- 1.36549 1.37915 1.40443 1.42455 1.45935 Alpha virt. eigenvalues -- 1.47545 1.50666 1.54013 1.59652 1.61864 Alpha virt. eigenvalues -- 1.65411 1.66857 1.71167 1.73146 1.74034 Alpha virt. eigenvalues -- 1.76855 1.81545 1.84282 1.85486 1.87503 Alpha virt. eigenvalues -- 1.90012 1.91859 1.93419 1.97169 1.99500 Alpha virt. eigenvalues -- 2.04109 2.09630 2.13535 2.17862 2.21141 Alpha virt. eigenvalues -- 2.22956 2.25674 2.27867 2.34579 2.37309 Alpha virt. eigenvalues -- 2.41952 2.44976 2.45577 2.55599 2.58773 Alpha virt. eigenvalues -- 2.61747 2.63267 2.65845 2.68543 2.72538 Alpha virt. eigenvalues -- 2.76427 2.79202 2.82963 2.85349 2.89197 Alpha virt. eigenvalues -- 2.91527 2.93883 3.06562 3.14696 3.22208 Alpha virt. eigenvalues -- 3.26171 3.26777 3.30923 3.32557 3.33201 Alpha virt. eigenvalues -- 3.39302 3.41950 3.44029 3.47518 3.49310 Alpha virt. eigenvalues -- 3.50801 3.52235 3.53323 3.57909 3.59052 Alpha virt. eigenvalues -- 3.63209 3.64060 3.66774 3.71213 3.75092 Alpha virt. eigenvalues -- 3.83084 3.89091 3.91922 3.99306 4.10273 Alpha virt. eigenvalues -- 4.21104 4.22795 4.26961 4.44020 4.84981 Alpha virt. eigenvalues -- 4.93291 4.93577 4.96524 4.98606 5.02274 Alpha virt. eigenvalues -- 5.02914 5.06301 5.08160 5.09524 5.12078 Alpha virt. eigenvalues -- 5.14733 5.28107 5.34916 5.37975 5.57868 Alpha virt. eigenvalues -- 5.65157 5.72405 6.08786 6.18978 6.81039 Alpha virt. eigenvalues -- 6.83432 6.84862 6.87286 7.06708 7.08401 Alpha virt. eigenvalues -- 7.22182 7.23182 7.28262 7.29807 23.89524 Alpha virt. eigenvalues -- 23.97661 24.02304 24.19518 35.58590 35.67985 Alpha virt. eigenvalues -- 50.02597 50.06852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349262 -0.116743 0.013533 -0.104717 0.020800 0.283979 2 C -0.116743 5.167643 0.340808 -0.035331 -0.003661 0.006984 3 N 0.013533 0.340808 6.410665 0.355509 -0.030490 -0.050651 4 C -0.104717 -0.035331 0.355509 4.535944 0.337629 0.435608 5 O 0.020800 -0.003661 -0.030490 0.337629 8.208435 -0.057356 6 N 0.283979 0.006984 -0.050651 0.435608 -0.057356 6.480764 7 H -0.064731 0.026679 0.002974 -0.041327 0.009411 0.395788 8 H 0.002107 -0.033386 0.381891 -0.039801 0.007231 0.009846 9 O 0.049794 0.308678 -0.051788 0.005305 0.000668 -0.000115 10 C 0.035200 0.040131 -0.012919 -0.022674 0.004115 -0.050017 11 H -0.017904 -0.013422 -0.000551 0.001484 0.000021 0.006494 12 H -0.052759 0.014692 -0.000468 -0.001809 0.000034 -0.004004 13 H -0.026257 -0.006988 0.000774 -0.002117 -0.000154 -0.001341 14 H 0.483658 -0.071074 0.007404 0.000586 0.001546 -0.069903 7 8 9 10 11 12 1 C -0.064731 0.002107 0.049794 0.035200 -0.017904 -0.052759 2 C 0.026679 -0.033386 0.308678 0.040131 -0.013422 0.014692 3 N 0.002974 0.381891 -0.051788 -0.012919 -0.000551 -0.000468 4 C -0.041327 -0.039801 0.005305 -0.022674 0.001484 -0.001809 5 O 0.009411 0.007231 0.000668 0.004115 0.000021 0.000034 6 N 0.395788 0.009846 -0.000115 -0.050017 0.006494 -0.004004 7 H 0.419890 0.000057 -0.000328 0.002030 -0.000165 0.001864 8 H 0.000057 0.394186 0.010357 0.003549 -0.000051 0.000037 9 O -0.000328 0.010357 8.186539 -0.040699 0.001316 -0.000175 10 C 0.002030 0.003549 -0.040699 5.291676 0.405090 0.414521 11 H -0.000165 -0.000051 0.001316 0.405090 0.514920 -0.026429 12 H 0.001864 0.000037 -0.000175 0.414521 -0.026429 0.567278 13 H 0.000199 -0.000104 0.000161 0.410402 -0.024453 -0.029340 14 H -0.003381 -0.000281 -0.005024 -0.051095 -0.002763 -0.006573 13 14 1 C -0.026257 0.483658 2 C -0.006988 -0.071074 3 N 0.000774 0.007404 4 C -0.002117 0.000586 5 O -0.000154 0.001546 6 N -0.001341 -0.069903 7 H 0.000199 -0.003381 8 H -0.000104 -0.000281 9 O 0.000161 -0.005024 10 C 0.410402 -0.051095 11 H -0.024453 -0.002763 12 H -0.029340 -0.006573 13 H 0.536208 0.006519 14 H 0.006519 0.592308 Mulliken charges: 1 1 C 0.144779 2 C 0.374991 3 N -0.366691 4 C 0.575709 5 O -0.498229 6 N -0.386075 7 H 0.251040 8 H 0.264363 9 O -0.464689 10 C -0.429310 11 H 0.156413 12 H 0.123131 13 H 0.136492 14 H 0.118073 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262853 2 C 0.374991 3 N -0.102328 4 C 0.575709 5 O -0.498229 6 N -0.135035 9 O -0.464689 10 C -0.013273 APT charges: 1 1 C 0.244244 2 C 1.063846 3 N -0.808642 4 C 1.408721 5 O -0.887086 6 N -0.696701 7 H 0.212205 8 H 0.232993 9 O -0.794267 10 C 0.043274 11 H 0.017346 12 H -0.007597 13 H 0.004043 14 H -0.032378 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211865 2 C 1.063846 3 N -0.575649 4 C 1.408721 5 O -0.887086 6 N -0.484497 9 O -0.794267 10 C 0.057067 Electronic spatial extent (au): = 892.8562 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4319 Y= -2.2892 Z= 0.7991 Tot= 2.8159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0571 YY= -43.6530 ZZ= -45.1984 XY= -7.5776 XZ= -0.6938 YZ= -2.7113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4209 YY= 5.9831 ZZ= 4.4378 XY= -7.5776 XZ= -0.6938 YZ= -2.7113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7381 YYY= -6.2611 ZZZ= 1.0790 XYY= -17.9031 XXY= -5.5230 XXZ= 2.0563 XZZ= -0.4747 YZZ= 0.6634 YYZ= 1.5939 XYZ= 2.1805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.3208 YYYY= -347.6625 ZZZZ= -78.2763 XXXY= -17.2309 XXXZ= -5.7826 YYYX= -17.1315 YYYZ= -16.2272 ZZZX= 2.2846 ZZZY= -2.1570 XXYY= -181.1758 XXZZ= -126.1339 YYZZ= -74.7698 XXYZ= -4.3268 YYXZ= 0.3521 ZZXY= 1.8880 N-N= 3.774725263208D+02 E-N=-1.728442576847D+03 KE= 4.146261908219D+02 Exact polarizability: 85.776 0.772 68.772 2.213 -1.819 47.532 Approx polarizability: 124.184 6.242 96.967 5.415 -3.693 70.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002642 -0.000002207 -0.000053059 2 6 -0.000010432 -0.000015427 -0.000052584 3 7 -0.000013612 0.000005126 -0.000059305 4 6 -0.000033827 0.000004321 0.000016716 5 8 -0.000049759 -0.000000281 0.000029151 6 7 -0.000038955 0.000044124 0.000125043 7 1 0.000016618 0.000001298 -0.000077217 8 1 -0.000003070 0.000002774 0.000016426 9 8 0.000026540 -0.000060811 0.000038827 10 6 0.000071870 0.000009909 0.000011906 11 1 0.000002363 0.000003698 0.000011515 12 1 0.000007521 0.000001053 0.000000091 13 1 0.000017929 0.000002615 -0.000002132 14 1 0.000004174 0.000003809 -0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125043 RMS 0.000035180 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4596717297 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000058 -0.000015 -0.000073 Rot= 1.000000 -0.000052 0.000016 -0.000013 Ang= -0.01 deg. 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) = -416.170226841 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55544271D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.73D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 7.87D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.57D-06 3.31D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.61D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12615 -19.11332 -14.37689 -14.36183 -10.32475 Alpha occ. eigenvalues -- -10.30693 -10.25095 -10.18958 -1.09381 -1.06797 Alpha occ. eigenvalues -- -0.99551 -0.92372 -0.79520 -0.69541 -0.66600 Alpha occ. eigenvalues -- -0.62793 -0.54501 -0.52566 -0.51379 -0.47514 Alpha occ. eigenvalues -- -0.46417 -0.45111 -0.42407 -0.42045 -0.40472 Alpha occ. eigenvalues -- -0.39884 -0.31033 -0.30815 -0.28778 -0.28206 Alpha virt. eigenvalues -- -0.03254 -0.00868 0.00964 0.01668 0.02330 Alpha virt. eigenvalues -- 0.03130 0.04739 0.05064 0.05732 0.06159 Alpha virt. eigenvalues -- 0.06960 0.08594 0.09113 0.09371 0.10335 Alpha virt. eigenvalues -- 0.11595 0.12238 0.13649 0.14246 0.14376 Alpha virt. eigenvalues -- 0.15658 0.16478 0.17090 0.17918 0.19425 Alpha virt. eigenvalues -- 0.20054 0.20903 0.21359 0.22881 0.23710 Alpha virt. eigenvalues -- 0.24517 0.26003 0.26090 0.26494 0.27386 Alpha virt. eigenvalues -- 0.28822 0.29705 0.30598 0.31152 0.31413 Alpha virt. eigenvalues -- 0.31980 0.32467 0.33524 0.35828 0.38226 Alpha virt. eigenvalues -- 0.39904 0.40579 0.43992 0.45518 0.46102 Alpha virt. eigenvalues -- 0.48579 0.51436 0.52955 0.55643 0.55901 Alpha virt. eigenvalues -- 0.57465 0.59395 0.60895 0.61276 0.63253 Alpha virt. eigenvalues -- 0.63935 0.65245 0.66300 0.67347 0.69771 Alpha virt. eigenvalues -- 0.71331 0.72210 0.72244 0.75632 0.77466 Alpha virt. eigenvalues -- 0.79142 0.80837 0.83139 0.83894 0.85014 Alpha virt. eigenvalues -- 0.86434 0.91533 0.93124 0.95046 0.96227 Alpha virt. eigenvalues -- 1.00321 1.01764 1.02248 1.06670 1.07193 Alpha virt. eigenvalues -- 1.10605 1.10791 1.11408 1.12471 1.14790 Alpha virt. eigenvalues -- 1.15493 1.15747 1.19145 1.22068 1.23553 Alpha virt. eigenvalues -- 1.24586 1.27241 1.30473 1.31619 1.34653 Alpha virt. eigenvalues -- 1.36554 1.37966 1.40470 1.42487 1.45919 Alpha virt. eigenvalues -- 1.47506 1.50738 1.53797 1.59665 1.61799 Alpha virt. eigenvalues -- 1.65462 1.66896 1.71188 1.73131 1.74003 Alpha virt. eigenvalues -- 1.76879 1.81624 1.84277 1.85444 1.87491 Alpha virt. eigenvalues -- 1.89932 1.91804 1.93266 1.97171 1.99557 Alpha virt. eigenvalues -- 2.04009 2.09640 2.13592 2.17896 2.21407 Alpha virt. eigenvalues -- 2.23064 2.25729 2.27852 2.34556 2.37253 Alpha virt. eigenvalues -- 2.42047 2.45082 2.45516 2.55575 2.58782 Alpha virt. eigenvalues -- 2.61740 2.63357 2.65887 2.68524 2.72609 Alpha virt. eigenvalues -- 2.76404 2.79408 2.82831 2.85368 2.89238 Alpha virt. eigenvalues -- 2.91661 2.93887 3.06780 3.14754 3.22180 Alpha virt. eigenvalues -- 3.26191 3.26711 3.30903 3.32567 3.33252 Alpha virt. eigenvalues -- 3.39329 3.41878 3.43979 3.47524 3.49341 Alpha virt. eigenvalues -- 3.50899 3.52226 3.53332 3.57844 3.59070 Alpha virt. eigenvalues -- 3.63078 3.64252 3.66858 3.71420 3.75186 Alpha virt. eigenvalues -- 3.83223 3.89111 3.91924 3.98952 4.10360 Alpha virt. eigenvalues -- 4.21120 4.22807 4.26955 4.43976 4.85110 Alpha virt. eigenvalues -- 4.93302 4.93602 4.96533 4.98628 5.02099 Alpha virt. eigenvalues -- 5.02895 5.06328 5.08101 5.09534 5.12009 Alpha virt. eigenvalues -- 5.14643 5.28195 5.34912 5.38086 5.58397 Alpha virt. eigenvalues -- 5.65449 5.72585 6.08899 6.18982 6.81040 Alpha virt. eigenvalues -- 6.83432 6.84884 6.87314 7.06691 7.08396 Alpha virt. eigenvalues -- 7.22211 7.23199 7.28268 7.29853 23.89509 Alpha virt. eigenvalues -- 23.97664 24.02325 24.19567 35.58660 35.67967 Alpha virt. eigenvalues -- 50.02630 50.06879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347395 -0.113366 0.012316 -0.104082 0.020196 0.282135 2 C -0.113366 5.164300 0.341762 -0.035720 -0.003281 0.006022 3 N 0.012316 0.341762 6.411671 0.355092 -0.030806 -0.049914 4 C -0.104082 -0.035720 0.355092 4.535443 0.338115 0.435367 5 O 0.020196 -0.003281 -0.030806 0.338115 8.208090 -0.057083 6 N 0.282135 0.006022 -0.049914 0.435367 -0.057083 6.483714 7 H -0.065723 0.026774 0.003185 -0.041602 0.009536 0.396136 8 H 0.002228 -0.033367 0.381726 -0.039892 0.007284 0.009911 9 O 0.049361 0.308894 -0.051775 0.005307 0.000657 -0.000015 10 C 0.034413 0.039403 -0.012619 -0.022589 0.004159 -0.048536 11 H -0.017409 -0.013634 -0.000544 0.001480 0.000021 0.006408 12 H -0.053282 0.014804 -0.000497 -0.001767 0.000034 -0.004009 13 H -0.026317 -0.006880 0.000741 -0.002090 -0.000154 -0.001221 14 H 0.482341 -0.070928 0.007408 0.000650 0.001492 -0.069499 7 8 9 10 11 12 1 C -0.065723 0.002228 0.049361 0.034413 -0.017409 -0.053282 2 C 0.026774 -0.033367 0.308894 0.039403 -0.013634 0.014804 3 N 0.003185 0.381726 -0.051775 -0.012619 -0.000544 -0.000497 4 C -0.041602 -0.039892 0.005307 -0.022589 0.001480 -0.001767 5 O 0.009536 0.007284 0.000657 0.004159 0.000021 0.000034 6 N 0.396136 0.009911 -0.000015 -0.048536 0.006408 -0.004009 7 H 0.418981 0.000061 -0.000332 0.002538 -0.000169 0.001929 8 H 0.000061 0.393911 0.010300 0.003479 -0.000050 0.000036 9 O -0.000332 0.010300 8.186839 -0.040750 0.001318 -0.000170 10 C 0.002538 0.003479 -0.040750 5.293113 0.404921 0.414873 11 H -0.000169 -0.000050 0.001318 0.404921 0.514655 -0.026403 12 H 0.001929 0.000036 -0.000170 0.414873 -0.026403 0.567270 13 H 0.000207 -0.000103 0.000177 0.410201 -0.024427 -0.029399 14 H -0.003316 -0.000278 -0.005049 -0.050539 -0.002809 -0.006566 13 14 1 C -0.026317 0.482341 2 C -0.006880 -0.070928 3 N 0.000741 0.007408 4 C -0.002090 0.000650 5 O -0.000154 0.001492 6 N -0.001221 -0.069499 7 H 0.000207 -0.003316 8 H -0.000103 -0.000278 9 O 0.000177 -0.005049 10 C 0.410201 -0.050539 11 H -0.024427 -0.002809 12 H -0.029399 -0.006566 13 H 0.536277 0.006526 14 H 0.006526 0.592420 Mulliken charges: 1 1 C 0.149794 2 C 0.375217 3 N -0.367745 4 C 0.576289 5 O -0.498260 6 N -0.389415 7 H 0.251795 8 H 0.264755 9 O -0.464760 10 C -0.432067 11 H 0.156642 12 H 0.123146 13 H 0.136462 14 H 0.118147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267941 2 C 0.375217 3 N -0.102990 4 C 0.576289 5 O -0.498260 6 N -0.137620 9 O -0.464760 10 C -0.015817 APT charges: 1 1 C 0.244708 2 C 1.063875 3 N -0.808547 4 C 1.409430 5 O -0.887466 6 N -0.697747 7 H 0.212540 8 H 0.232996 9 O -0.794351 10 C 0.043290 11 H 0.017533 12 H -0.007634 13 H 0.003928 14 H -0.032556 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212152 2 C 1.063875 3 N -0.575551 4 C 1.409430 5 O -0.887466 6 N -0.485207 9 O -0.794351 10 C 0.057117 Electronic spatial extent (au): = 893.0485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4373 Y= -2.3023 Z= 0.7794 Tot= 2.8238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0653 YY= -43.5959 ZZ= -45.2381 XY= -7.5783 XZ= -0.6791 YZ= -2.6512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4322 YY= 6.0372 ZZ= 4.3950 XY= -7.5783 XZ= -0.6791 YZ= -2.6512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7984 YYY= -6.3903 ZZZ= 1.0570 XYY= -17.9486 XXY= -5.5230 XXZ= 2.0438 XZZ= -0.4376 YZZ= 0.7096 YYZ= 1.5239 XYZ= 2.1127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9092 YYYY= -347.0592 ZZZZ= -78.2510 XXXY= -17.2317 XXXZ= -5.7498 YYYX= -16.9909 YYYZ= -16.0300 ZZZX= 2.3038 ZZZY= -2.0825 XXYY= -181.1883 XXZZ= -126.2402 YYZZ= -74.8684 XXYZ= -4.2681 YYXZ= 0.4207 ZZXY= 1.8618 N-N= 3.774596717297D+02 E-N=-1.728416835149D+03 KE= 4.146252848438D+02 Exact polarizability: 85.806 0.753 68.755 2.231 -1.808 47.524 Approx polarizability: 124.223 6.209 96.922 5.467 -3.685 70.906 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 -0.000001266 0.000004976 0.000050476 2 6 0.000012581 0.000015846 0.000053618 3 7 0.000010683 -0.000001700 0.000059796 4 6 0.000031880 0.000000275 -0.000017827 5 8 0.000051264 0.000000194 -0.000027584 6 7 0.000019643 -0.000105161 -0.000099863 7 1 0.000002758 0.000050365 0.000055709 8 1 0.000004573 -0.000005181 -0.000012655 9 8 -0.000027290 0.000060808 -0.000037784 10 6 -0.000071708 -0.000009248 -0.000014021 11 1 -0.000003394 -0.000003771 -0.000013331 12 1 -0.000007680 -0.000000815 -0.000002486 13 1 -0.000018255 -0.000001430 0.000001717 14 1 -0.000003788 -0.000005158 0.000004234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105161 RMS 0.000035693 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4499852717 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000060 -0.000027 0.000010 Rot= 1.000000 -0.000003 0.000001 -0.000006 Ang= -0.00 deg. 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) = -416.170226746 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55716916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.48D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.61D-06 3.04D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12615 -19.11335 -14.37686 -14.36186 -10.32475 Alpha occ. eigenvalues -- -10.30693 -10.25103 -10.18956 -1.09388 -1.06799 Alpha occ. eigenvalues -- -0.99550 -0.92374 -0.79516 -0.69536 -0.66599 Alpha occ. eigenvalues -- -0.62796 -0.54495 -0.52587 -0.51355 -0.47512 Alpha occ. eigenvalues -- -0.46416 -0.45114 -0.42406 -0.42038 -0.40475 Alpha occ. eigenvalues -- -0.39886 -0.31037 -0.30813 -0.28799 -0.28197 Alpha virt. eigenvalues -- -0.03256 -0.00876 0.00963 0.01662 0.02331 Alpha virt. eigenvalues -- 0.03126 0.04738 0.05062 0.05737 0.06160 Alpha virt. eigenvalues -- 0.06956 0.08594 0.09117 0.09370 0.10330 Alpha virt. eigenvalues -- 0.11591 0.12241 0.13647 0.14241 0.14388 Alpha virt. eigenvalues -- 0.15657 0.16476 0.17088 0.17910 0.19432 Alpha virt. eigenvalues -- 0.20046 0.20915 0.21362 0.22865 0.23706 Alpha virt. eigenvalues -- 0.24508 0.26022 0.26096 0.26501 0.27401 Alpha virt. eigenvalues -- 0.28791 0.29702 0.30589 0.31151 0.31405 Alpha virt. eigenvalues -- 0.31975 0.32456 0.33535 0.35801 0.38230 Alpha virt. eigenvalues -- 0.39896 0.40593 0.43993 0.45510 0.46102 Alpha virt. eigenvalues -- 0.48576 0.51437 0.52981 0.55600 0.55897 Alpha virt. eigenvalues -- 0.57480 0.59402 0.60895 0.61263 0.63248 Alpha virt. eigenvalues -- 0.63953 0.65233 0.66290 0.67343 0.69785 Alpha virt. eigenvalues -- 0.71328 0.72198 0.72223 0.75628 0.77419 Alpha virt. eigenvalues -- 0.79133 0.80839 0.83146 0.83841 0.84984 Alpha virt. eigenvalues -- 0.86419 0.91547 0.93094 0.95102 0.96197 Alpha virt. eigenvalues -- 1.00300 1.01776 1.02251 1.06673 1.07215 Alpha virt. eigenvalues -- 1.10628 1.10796 1.11391 1.12476 1.14804 Alpha virt. eigenvalues -- 1.15472 1.15741 1.19158 1.22089 1.23543 Alpha virt. eigenvalues -- 1.24632 1.27220 1.30477 1.31536 1.34624 Alpha virt. eigenvalues -- 1.36541 1.37941 1.40441 1.42470 1.45921 Alpha virt. eigenvalues -- 1.47554 1.50691 1.53869 1.59647 1.61845 Alpha virt. eigenvalues -- 1.65411 1.66878 1.71174 1.73131 1.73991 Alpha virt. eigenvalues -- 1.76879 1.81572 1.84278 1.85475 1.87477 Alpha virt. eigenvalues -- 1.90010 1.91845 1.93335 1.97138 1.99493 Alpha virt. eigenvalues -- 2.04065 2.09658 2.13578 2.17874 2.21270 Alpha virt. eigenvalues -- 2.23001 2.25693 2.27841 2.34559 2.37281 Alpha virt. eigenvalues -- 2.41988 2.45027 2.45554 2.55562 2.58782 Alpha virt. eigenvalues -- 2.61773 2.63326 2.65857 2.68526 2.72556 Alpha virt. eigenvalues -- 2.76408 2.79306 2.82888 2.85344 2.89222 Alpha virt. eigenvalues -- 2.91607 2.93886 3.06665 3.14719 3.22171 Alpha virt. eigenvalues -- 3.26160 3.26735 3.30916 3.32555 3.33214 Alpha virt. eigenvalues -- 3.39310 3.41920 3.44005 3.47530 3.49316 Alpha virt. eigenvalues -- 3.50877 3.52223 3.53326 3.57862 3.59065 Alpha virt. eigenvalues -- 3.63128 3.64175 3.66813 3.71319 3.75132 Alpha virt. eigenvalues -- 3.83161 3.89103 3.91913 3.99091 4.10301 Alpha virt. eigenvalues -- 4.21099 4.22799 4.26923 4.43929 4.85070 Alpha virt. eigenvalues -- 4.93301 4.93594 4.96528 4.98619 5.02185 Alpha virt. eigenvalues -- 5.02909 5.06315 5.08140 5.09542 5.12022 Alpha virt. eigenvalues -- 5.14620 5.28174 5.34952 5.38006 5.58190 Alpha virt. eigenvalues -- 5.65254 5.72566 6.08852 6.18994 6.81044 Alpha virt. eigenvalues -- 6.83433 6.84872 6.87298 7.06693 7.08408 Alpha virt. eigenvalues -- 7.22199 7.23189 7.28277 7.29831 23.89485 Alpha virt. eigenvalues -- 23.97666 24.02305 24.19559 35.58629 35.67972 Alpha virt. eigenvalues -- 50.02607 50.06873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349052 -0.115764 0.012945 -0.104560 0.020666 0.282460 2 C -0.115764 5.167064 0.341254 -0.035429 -0.003599 0.006891 3 N 0.012945 0.341254 6.410769 0.355327 -0.030670 -0.050314 4 C -0.104560 -0.035429 0.355327 4.535668 0.337848 0.435504 5 O 0.020666 -0.003599 -0.030670 0.337848 8.208270 -0.057241 6 N 0.282460 0.006891 -0.050314 0.435504 -0.057241 6.482602 7 H -0.065118 0.026681 0.003083 -0.041464 0.009473 0.395940 8 H 0.002147 -0.033399 0.381825 -0.039848 0.007273 0.009883 9 O 0.049689 0.308553 -0.051807 0.005313 0.000674 -0.000067 10 C 0.034368 0.039731 -0.012758 -0.022442 0.004136 -0.048959 11 H -0.017556 -0.013584 -0.000549 0.001479 0.000021 0.006433 12 H -0.053043 0.014783 -0.000482 -0.001791 0.000033 -0.003998 13 H -0.026350 -0.006902 0.000757 -0.002094 -0.000153 -0.001261 14 H 0.483137 -0.071062 0.007408 0.000635 0.001515 -0.069760 7 8 9 10 11 12 1 C -0.065118 0.002147 0.049689 0.034368 -0.017556 -0.053043 2 C 0.026681 -0.033399 0.308553 0.039731 -0.013584 0.014783 3 N 0.003083 0.381825 -0.051807 -0.012758 -0.000549 -0.000482 4 C -0.041464 -0.039848 0.005313 -0.022442 0.001479 -0.001791 5 O 0.009473 0.007273 0.000674 0.004136 0.000021 0.000033 6 N 0.395940 0.009883 -0.000067 -0.048959 0.006433 -0.003998 7 H 0.419436 0.000059 -0.000330 0.002269 -0.000167 0.001890 8 H 0.000059 0.394035 0.010354 0.003516 -0.000051 0.000036 9 O -0.000330 0.010354 8.186798 -0.040607 0.001325 -0.000174 10 C 0.002269 0.003516 -0.040607 5.292468 0.404980 0.414682 11 H -0.000167 -0.000051 0.001325 0.404980 0.514778 -0.026417 12 H 0.001890 0.000036 -0.000174 0.414682 -0.026417 0.567236 13 H 0.000203 -0.000103 0.000173 0.410298 -0.024444 -0.029358 14 H -0.003341 -0.000278 -0.005027 -0.050856 -0.002804 -0.006558 13 14 1 C -0.026350 0.483137 2 C -0.006902 -0.071062 3 N 0.000757 0.007408 4 C -0.002094 0.000635 5 O -0.000153 0.001515 6 N -0.001261 -0.069760 7 H 0.000203 -0.003341 8 H -0.000103 -0.000278 9 O 0.000173 -0.005027 10 C 0.410298 -0.050856 11 H -0.024444 -0.002804 12 H -0.029358 -0.006558 13 H 0.536239 0.006523 14 H 0.006523 0.592323 Mulliken charges: 1 1 C 0.147926 2 C 0.374783 3 N -0.366785 4 C 0.575856 5 O -0.498245 6 N -0.388113 7 H 0.251385 8 H 0.264551 9 O -0.464867 10 C -0.430826 11 H 0.156557 12 H 0.123160 13 H 0.136473 14 H 0.118144 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266070 2 C 0.374783 3 N -0.102234 4 C 0.575856 5 O -0.498245 6 N -0.136727 9 O -0.464867 10 C -0.014636 APT charges: 1 1 C 0.244647 2 C 1.063853 3 N -0.808445 4 C 1.409072 5 O -0.887298 6 N -0.697425 7 H 0.212382 8 H 0.233025 9 O -0.794443 10 C 0.043220 11 H 0.017455 12 H -0.007587 13 H 0.003984 14 H -0.032440 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212206 2 C 1.063853 3 N -0.575420 4 C 1.409072 5 O -0.887298 6 N -0.485043 9 O -0.794443 10 C 0.057072 Electronic spatial extent (au): = 893.0613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4375 Y= -2.3012 Z= 0.7906 Tot= 2.8261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0535 YY= -43.6300 ZZ= -45.2176 XY= -7.5731 XZ= -0.6900 YZ= -2.6816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4198 YY= 6.0037 ZZ= 4.4161 XY= -7.5731 XZ= -0.6900 YZ= -2.6816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7834 YYY= -6.3446 ZZZ= 1.0631 XYY= -17.9275 XXY= -5.5423 XXZ= 2.0591 XZZ= -0.4571 YZZ= 0.6868 YYZ= 1.5672 XYZ= 2.1483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6520 YYYY= -347.4730 ZZZZ= -78.2725 XXXY= -17.0842 XXXZ= -5.7576 YYYX= -16.9602 YYYZ= -16.1195 ZZZX= 2.3090 ZZZY= -2.1057 XXYY= -181.1887 XXZZ= -126.1971 YYZZ= -74.8283 XXYZ= -4.2890 YYXZ= 0.3802 ZZXY= 1.9076 N-N= 3.774499852717D+02 E-N=-1.728397208256D+03 KE= 4.146253383616D+02 Exact polarizability: 85.792 0.751 68.774 2.220 -1.816 47.529 Approx polarizability: 124.191 6.205 96.968 5.443 -3.696 70.910 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 -0.000040246 0.000075360 0.000022698 2 6 0.000007190 0.000044445 0.000003197 3 7 -0.000019147 0.000095923 -0.000031284 4 6 -0.000003297 0.000017668 -0.000025697 5 8 0.000005048 -0.000238108 0.000066597 6 7 0.000024544 0.000073107 -0.000084386 7 1 0.000001516 0.000004022 -0.000009921 8 1 -0.000001557 0.000006877 -0.000001402 9 8 0.000169793 -0.000115212 0.000035321 10 6 -0.000103305 0.000028610 0.000022288 11 1 -0.000005797 -0.000001974 -0.000006482 12 1 -0.000012833 0.000002926 0.000003592 13 1 -0.000015849 0.000000192 0.000002951 14 1 -0.000006060 0.000006164 0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238108 RMS 0.000060103 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4825090913 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000060 0.000027 -0.000010 Rot= 1.000000 0.000003 -0.000001 0.000006 Ang= 0.00 deg. 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) = -416.170226744 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55278224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.14D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.51D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12623 -19.11338 -14.37701 -14.36175 -10.32477 Alpha occ. eigenvalues -- -10.30699 -10.25084 -10.18945 -1.09384 -1.06804 Alpha occ. eigenvalues -- -0.99555 -0.92378 -0.79517 -0.69536 -0.66594 Alpha occ. eigenvalues -- -0.62789 -0.54509 -0.52590 -0.51354 -0.47507 Alpha occ. eigenvalues -- -0.46422 -0.45115 -0.42404 -0.42039 -0.40469 Alpha occ. eigenvalues -- -0.39880 -0.31034 -0.30824 -0.28796 -0.28203 Alpha virt. eigenvalues -- -0.03257 -0.00875 0.00960 0.01664 0.02332 Alpha virt. eigenvalues -- 0.03122 0.04738 0.05066 0.05733 0.06163 Alpha virt. eigenvalues -- 0.06959 0.08596 0.09118 0.09370 0.10331 Alpha virt. eigenvalues -- 0.11593 0.12240 0.13649 0.14249 0.14386 Alpha virt. eigenvalues -- 0.15651 0.16491 0.17090 0.17922 0.19432 Alpha virt. eigenvalues -- 0.20048 0.20909 0.21363 0.22874 0.23706 Alpha virt. eigenvalues -- 0.24512 0.25998 0.26082 0.26499 0.27387 Alpha virt. eigenvalues -- 0.28801 0.29705 0.30584 0.31154 0.31409 Alpha virt. eigenvalues -- 0.31984 0.32450 0.33538 0.35819 0.38217 Alpha virt. eigenvalues -- 0.39900 0.40575 0.44011 0.45519 0.46098 Alpha virt. eigenvalues -- 0.48573 0.51445 0.52997 0.55610 0.55906 Alpha virt. eigenvalues -- 0.57464 0.59400 0.60904 0.61262 0.63280 Alpha virt. eigenvalues -- 0.63955 0.65229 0.66292 0.67357 0.69780 Alpha virt. eigenvalues -- 0.71313 0.72209 0.72238 0.75629 0.77432 Alpha virt. eigenvalues -- 0.79126 0.80822 0.83167 0.83850 0.84974 Alpha virt. eigenvalues -- 0.86429 0.91558 0.93102 0.95070 0.96195 Alpha virt. eigenvalues -- 1.00291 1.01778 1.02272 1.06708 1.07193 Alpha virt. eigenvalues -- 1.10629 1.10791 1.11408 1.12478 1.14806 Alpha virt. eigenvalues -- 1.15490 1.15748 1.19148 1.22075 1.23560 Alpha virt. eigenvalues -- 1.24654 1.27227 1.30461 1.31517 1.34599 Alpha virt. eigenvalues -- 1.36562 1.37940 1.40471 1.42473 1.45934 Alpha virt. eigenvalues -- 1.47497 1.50713 1.53942 1.59669 1.61818 Alpha virt. eigenvalues -- 1.65461 1.66877 1.71181 1.73146 1.74046 Alpha virt. eigenvalues -- 1.76856 1.81598 1.84281 1.85455 1.87517 Alpha virt. eigenvalues -- 1.89935 1.91820 1.93347 1.97201 1.99565 Alpha virt. eigenvalues -- 2.04052 2.09612 2.13551 2.17886 2.21285 Alpha virt. eigenvalues -- 2.23020 2.25710 2.27877 2.34577 2.37281 Alpha virt. eigenvalues -- 2.42009 2.45038 2.45539 2.55612 2.58773 Alpha virt. eigenvalues -- 2.61716 2.63300 2.65875 2.68544 2.72591 Alpha virt. eigenvalues -- 2.76427 2.79305 2.82909 2.85371 2.89214 Alpha virt. eigenvalues -- 2.91584 2.93883 3.06681 3.14731 3.22216 Alpha virt. eigenvalues -- 3.26200 3.26753 3.30910 3.32571 3.33236 Alpha virt. eigenvalues -- 3.39322 3.41906 3.44005 3.47512 3.49335 Alpha virt. eigenvalues -- 3.50826 3.52237 3.53329 3.57893 3.59057 Alpha virt. eigenvalues -- 3.63160 3.64139 3.66823 3.71311 3.75148 Alpha virt. eigenvalues -- 3.83146 3.89099 3.91933 3.99166 4.10332 Alpha virt. eigenvalues -- 4.21125 4.22804 4.26994 4.44067 4.85023 Alpha virt. eigenvalues -- 4.93292 4.93586 4.96528 4.98618 5.02189 Alpha virt. eigenvalues -- 5.02900 5.06315 5.08121 5.09517 5.12065 Alpha virt. eigenvalues -- 5.14751 5.28131 5.34878 5.38057 5.58083 Alpha virt. eigenvalues -- 5.65354 5.72421 6.08833 6.18965 6.81036 Alpha virt. eigenvalues -- 6.83430 6.84874 6.87302 7.06706 7.08390 Alpha virt. eigenvalues -- 7.22195 7.23193 7.28253 7.29829 23.89549 Alpha virt. eigenvalues -- 23.97659 24.02325 24.19527 35.58624 35.67983 Alpha virt. eigenvalues -- 50.02620 50.06859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347492 -0.114353 0.012915 -0.104205 0.020320 0.283686 2 C -0.114353 5.164891 0.341311 -0.035636 -0.003343 0.006136 3 N 0.012915 0.341311 6.411574 0.355277 -0.030628 -0.050260 4 C -0.104205 -0.035636 0.355277 4.535701 0.337908 0.435466 5 O 0.020320 -0.003343 -0.030628 0.337908 8.208256 -0.057202 6 N 0.283686 0.006136 -0.050260 0.435466 -0.057202 6.481846 7 H -0.065346 0.026778 0.003076 -0.041464 0.009473 0.396004 8 H 0.002187 -0.033356 0.381796 -0.039846 0.007242 0.009875 9 O 0.049462 0.309016 -0.051755 0.005300 0.000651 -0.000062 10 C 0.035311 0.039801 -0.012780 -0.022828 0.004141 -0.049628 11 H -0.017747 -0.013472 -0.000546 0.001486 0.000021 0.006468 12 H -0.053010 0.014712 -0.000482 -0.001786 0.000035 -0.004014 13 H -0.026233 -0.006964 0.000758 -0.002113 -0.000154 -0.001299 14 H 0.482887 -0.070949 0.007403 0.000604 0.001523 -0.069653 7 8 9 10 11 12 1 C -0.065346 0.002187 0.049462 0.035311 -0.017747 -0.053010 2 C 0.026778 -0.033356 0.309016 0.039801 -0.013472 0.014712 3 N 0.003076 0.381796 -0.051755 -0.012780 -0.000546 -0.000482 4 C -0.041464 -0.039846 0.005300 -0.022828 0.001486 -0.001786 5 O 0.009473 0.007242 0.000651 0.004141 0.000021 0.000035 6 N 0.396004 0.009875 -0.000062 -0.049628 0.006468 -0.004014 7 H 0.419434 0.000059 -0.000330 0.002295 -0.000167 0.001902 8 H 0.000059 0.394060 0.010303 0.003512 -0.000051 0.000036 9 O -0.000330 0.010303 8.186582 -0.040842 0.001309 -0.000170 10 C 0.002295 0.003512 -0.040842 5.292275 0.405023 0.414723 11 H -0.000167 -0.000051 0.001309 0.405023 0.514797 -0.026415 12 H 0.001902 0.000036 -0.000170 0.414723 -0.026415 0.567315 13 H 0.000203 -0.000104 0.000165 0.410311 -0.024436 -0.029381 14 H -0.003356 -0.000280 -0.005046 -0.050785 -0.002768 -0.006581 13 14 1 C -0.026233 0.482887 2 C -0.006964 -0.070949 3 N 0.000758 0.007403 4 C -0.002113 0.000604 5 O -0.000154 0.001523 6 N -0.001299 -0.069653 7 H 0.000203 -0.003356 8 H -0.000104 -0.000280 9 O 0.000165 -0.005046 10 C 0.410311 -0.050785 11 H -0.024436 -0.002768 12 H -0.029381 -0.006581 13 H 0.536245 0.006521 14 H 0.006521 0.592402 Mulliken charges: 1 1 C 0.146632 2 C 0.375429 3 N -0.367659 4 C 0.576135 5 O -0.498242 6 N -0.387363 7 H 0.251439 8 H 0.264566 9 O -0.464581 10 C -0.430529 11 H 0.156498 12 H 0.123116 13 H 0.136481 14 H 0.118078 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264710 2 C 0.375429 3 N -0.103093 4 C 0.576135 5 O -0.498242 6 N -0.135924 9 O -0.464581 10 C -0.014434 APT charges: 1 1 C 0.244318 2 C 1.063870 3 N -0.808742 4 C 1.409090 5 O -0.887261 6 N -0.697054 7 H 0.212372 8 H 0.232965 9 O -0.794173 10 C 0.043341 11 H 0.017424 12 H -0.007645 13 H 0.003988 14 H -0.032496 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211822 2 C 1.063870 3 N -0.575776 4 C 1.409090 5 O -0.887261 6 N -0.484682 9 O -0.794173 10 C 0.057109 Electronic spatial extent (au): = 892.8430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4317 Y= -2.2904 Z= 0.7879 Tot= 2.8136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0690 YY= -43.6187 ZZ= -45.2191 XY= -7.5827 XZ= -0.6830 YZ= -2.6811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4334 YY= 6.0169 ZZ= 4.4165 XY= -7.5827 XZ= -0.6830 YZ= -2.6811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7534 YYY= -6.3076 ZZZ= 1.0728 XYY= -17.9245 XXY= -5.5039 XXZ= 2.0409 XZZ= -0.4550 YZZ= 0.6862 YYZ= 1.5511 XYZ= 2.1451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5797 YYYY= -347.2464 ZZZZ= -78.2546 XXXY= -17.3780 XXXZ= -5.7749 YYYX= -17.1613 YYYZ= -16.1391 ZZZX= 2.2795 ZZZY= -2.1334 XXYY= -181.1750 XXZZ= -126.1772 YYZZ= -74.8098 XXYZ= -4.3060 YYXZ= 0.3922 ZZXY= 1.8421 N-N= 3.774825090913D+02 E-N=-1.728462831958D+03 KE= 4.146262289096D+02 Exact polarizability: 85.789 0.773 68.752 2.224 -1.810 47.527 Approx polarizability: 124.216 6.244 96.920 5.439 -3.681 70.909 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 0.000040627 -0.000075618 -0.000023470 2 6 -0.000005819 -0.000043323 -0.000002264 3 7 0.000019300 -0.000096042 0.000033066 4 6 0.000000319 -0.000018043 0.000026495 5 8 -0.000002688 0.000238283 -0.000064624 6 7 -0.000024729 -0.000073085 0.000084219 7 1 -0.000001134 -0.000004334 0.000009148 8 1 0.000001469 -0.000006709 0.000004023 9 8 -0.000171049 0.000114105 -0.000034290 10 6 0.000103648 -0.000028373 -0.000024001 11 1 0.000005264 0.000002002 0.000004820 12 1 0.000012794 -0.000002604 -0.000006006 13 1 0.000015234 0.000001041 -0.000003949 14 1 0.000006764 -0.000007301 -0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238283 RMS 0.000060144 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4361795277 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000053 0.000035 0.000071 Rot= 1.000000 0.000040 0.000000 -0.000002 Ang= 0.00 deg. 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) = -416.170226395 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55332280D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.92D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.35D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12621 -19.11341 -14.37699 -14.36179 -10.32480 Alpha occ. eigenvalues -- -10.30698 -10.25090 -10.18952 -1.09384 -1.06804 Alpha occ. eigenvalues -- -0.99550 -0.92373 -0.79511 -0.69536 -0.66592 Alpha occ. eigenvalues -- -0.62789 -0.54502 -0.52596 -0.51338 -0.47507 Alpha occ. eigenvalues -- -0.46420 -0.45114 -0.42408 -0.42033 -0.40476 Alpha occ. eigenvalues -- -0.39879 -0.31035 -0.30823 -0.28801 -0.28201 Alpha virt. eigenvalues -- -0.03261 -0.00878 0.00960 0.01663 0.02339 Alpha virt. eigenvalues -- 0.03121 0.04736 0.05061 0.05738 0.06162 Alpha virt. eigenvalues -- 0.06957 0.08594 0.09119 0.09369 0.10332 Alpha virt. eigenvalues -- 0.11591 0.12243 0.13647 0.14246 0.14395 Alpha virt. eigenvalues -- 0.15657 0.16487 0.17087 0.17912 0.19431 Alpha virt. eigenvalues -- 0.20040 0.20919 0.21367 0.22864 0.23700 Alpha virt. eigenvalues -- 0.24506 0.26001 0.26086 0.26499 0.27389 Alpha virt. eigenvalues -- 0.28770 0.29695 0.30577 0.31146 0.31408 Alpha virt. eigenvalues -- 0.31977 0.32449 0.33535 0.35811 0.38230 Alpha virt. eigenvalues -- 0.39905 0.40572 0.43994 0.45522 0.46095 Alpha virt. eigenvalues -- 0.48572 0.51447 0.53008 0.55591 0.55903 Alpha virt. eigenvalues -- 0.57476 0.59411 0.60891 0.61260 0.63248 Alpha virt. eigenvalues -- 0.63960 0.65233 0.66283 0.67352 0.69793 Alpha virt. eigenvalues -- 0.71305 0.72183 0.72227 0.75620 0.77403 Alpha virt. eigenvalues -- 0.79120 0.80826 0.83166 0.83840 0.84955 Alpha virt. eigenvalues -- 0.86411 0.91551 0.93080 0.95123 0.96212 Alpha virt. eigenvalues -- 1.00268 1.01799 1.02244 1.06634 1.07197 Alpha virt. eigenvalues -- 1.10637 1.10798 1.11395 1.12484 1.14803 Alpha virt. eigenvalues -- 1.15487 1.15740 1.19155 1.22089 1.23561 Alpha virt. eigenvalues -- 1.24646 1.27213 1.30466 1.31487 1.34589 Alpha virt. eigenvalues -- 1.36547 1.37949 1.40415 1.42470 1.45909 Alpha virt. eigenvalues -- 1.47517 1.50689 1.53991 1.59648 1.61820 Alpha virt. eigenvalues -- 1.65463 1.66865 1.71181 1.73136 1.74021 Alpha virt. eigenvalues -- 1.76874 1.81531 1.84280 1.85492 1.87494 Alpha virt. eigenvalues -- 1.89936 1.91818 1.93371 1.97135 1.99545 Alpha virt. eigenvalues -- 2.04061 2.09641 2.13524 2.17875 2.21214 Alpha virt. eigenvalues -- 2.22981 2.25673 2.27829 2.34564 2.37310 Alpha virt. eigenvalues -- 2.41970 2.45018 2.45532 2.55612 2.58773 Alpha virt. eigenvalues -- 2.61736 2.63293 2.65854 2.68532 2.72533 Alpha virt. eigenvalues -- 2.76434 2.79262 2.82912 2.85327 2.89203 Alpha virt. eigenvalues -- 2.91538 2.93890 3.06628 3.14684 3.22189 Alpha virt. eigenvalues -- 3.26137 3.26743 3.30913 3.32557 3.33222 Alpha virt. eigenvalues -- 3.39348 3.41934 3.43982 3.47529 3.49325 Alpha virt. eigenvalues -- 3.50823 3.52218 3.53313 3.57875 3.59047 Alpha virt. eigenvalues -- 3.63123 3.64128 3.66805 3.71312 3.75128 Alpha virt. eigenvalues -- 3.83138 3.89089 3.91930 3.99173 4.10326 Alpha virt. eigenvalues -- 4.21111 4.22812 4.26932 4.43960 4.85003 Alpha virt. eigenvalues -- 4.93303 4.93580 4.96527 4.98600 5.02228 Alpha virt. eigenvalues -- 5.02911 5.06305 5.08123 5.09536 5.12072 Alpha virt. eigenvalues -- 5.14709 5.28119 5.34882 5.37999 5.57983 Alpha virt. eigenvalues -- 5.65272 5.72410 6.08799 6.18977 6.81033 Alpha virt. eigenvalues -- 6.83430 6.84878 6.87293 7.06692 7.08395 Alpha virt. eigenvalues -- 7.22192 7.23186 7.28260 7.29816 23.89503 Alpha virt. eigenvalues -- 23.97659 24.02291 24.19496 35.58600 35.67977 Alpha virt. eigenvalues -- 50.02609 50.06858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349983 -0.116221 0.012845 -0.104339 0.020689 0.283002 2 C -0.116221 5.166719 0.341400 -0.035762 -0.003568 0.006932 3 N 0.012845 0.341400 6.411055 0.355538 -0.030561 -0.050423 4 C -0.104339 -0.035762 0.355538 4.535615 0.337805 0.435459 5 O 0.020689 -0.003568 -0.030561 0.337805 8.208231 -0.057255 6 N 0.283002 0.006932 -0.050423 0.435459 -0.057255 6.481563 7 H -0.064815 0.026697 0.003025 -0.041484 0.009467 0.395825 8 H 0.002177 -0.033368 0.381842 -0.039823 0.007242 0.009869 9 O 0.049405 0.308649 -0.051699 0.005327 0.000660 -0.000088 10 C 0.034486 0.040219 -0.012894 -0.022464 0.004095 -0.049051 11 H -0.017636 -0.013581 -0.000548 0.001477 0.000021 0.006429 12 H -0.053025 0.014741 -0.000474 -0.001788 0.000034 -0.003987 13 H -0.026310 -0.006904 0.000765 -0.002106 -0.000152 -0.001255 14 H 0.483713 -0.071368 0.007430 0.000596 0.001526 -0.069994 7 8 9 10 11 12 1 C -0.064815 0.002177 0.049405 0.034486 -0.017636 -0.053025 2 C 0.026697 -0.033368 0.308649 0.040219 -0.013581 0.014741 3 N 0.003025 0.381842 -0.051699 -0.012894 -0.000548 -0.000474 4 C -0.041484 -0.039823 0.005327 -0.022464 0.001477 -0.001788 5 O 0.009467 0.007242 0.000660 0.004095 0.000021 0.000034 6 N 0.395825 0.009869 -0.000088 -0.049051 0.006429 -0.003987 7 H 0.419710 0.000058 -0.000332 0.002118 -0.000166 0.001877 8 H 0.000058 0.394091 0.010304 0.003505 -0.000051 0.000036 9 O -0.000332 0.010304 8.186810 -0.040655 0.001320 -0.000169 10 C 0.002118 0.003505 -0.040655 5.291770 0.405086 0.414678 11 H -0.000166 -0.000051 0.001320 0.405086 0.514811 -0.026426 12 H 0.001877 0.000036 -0.000169 0.414678 -0.026426 0.567256 13 H 0.000199 -0.000103 0.000173 0.410257 -0.024459 -0.029337 14 H -0.003362 -0.000280 -0.005062 -0.050981 -0.002822 -0.006559 13 14 1 C -0.026310 0.483713 2 C -0.006904 -0.071368 3 N 0.000765 0.007430 4 C -0.002106 0.000596 5 O -0.000152 0.001526 6 N -0.001255 -0.069994 7 H 0.000199 -0.003362 8 H -0.000103 -0.000280 9 O 0.000173 -0.005062 10 C 0.410257 -0.050981 11 H -0.024459 -0.002822 12 H -0.029337 -0.006559 13 H 0.536280 0.006526 14 H 0.006526 0.592478 Mulliken charges: 1 1 C 0.146048 2 C 0.375415 3 N -0.367301 4 C 0.575949 5 O -0.498234 6 N -0.387026 7 H 0.251184 8 H 0.264501 9 O -0.464643 10 C -0.430168 11 H 0.156547 12 H 0.123144 13 H 0.136427 14 H 0.118158 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264206 2 C 0.375415 3 N -0.102801 4 C 0.575949 5 O -0.498234 6 N -0.135843 9 O -0.464643 10 C -0.014050 APT charges: 1 1 C 0.244465 2 C 1.063914 3 N -0.808786 4 C 1.409053 5 O -0.887206 6 N -0.697118 7 H 0.212283 8 H 0.232991 9 O -0.794228 10 C 0.043369 11 H 0.017449 12 H -0.007580 13 H 0.003925 14 H -0.032530 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211935 2 C 1.063914 3 N -0.575795 4 C 1.409053 5 O -0.887206 6 N -0.484834 9 O -0.794228 10 C 0.057162 Electronic spatial extent (au): = 893.1603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4341 Y= -2.2896 Z= 0.7928 Tot= 2.8156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0557 YY= -43.6356 ZZ= -45.2110 XY= -7.5840 XZ= -0.6979 YZ= -2.6980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4216 YY= 5.9985 ZZ= 4.4231 XY= -7.5840 XZ= -0.6979 YZ= -2.6980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7648 YYY= -6.2691 ZZZ= 1.0663 XYY= -17.9130 XXY= -5.5207 XXZ= 2.0602 XZZ= -0.4651 YZZ= 0.6680 YYZ= 1.5790 XYZ= 2.1640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9222 YYYY= -347.4306 ZZZZ= -78.2522 XXXY= -17.2061 XXXZ= -5.7514 YYYX= -17.0617 YYYZ= -16.2049 ZZZX= 2.2990 ZZZY= -2.1383 XXYY= -181.2219 XXZZ= -126.2226 YYZZ= -74.7755 XXYZ= -4.3200 YYXZ= 0.3607 ZZXY= 1.9065 N-N= 3.774361795277D+02 E-N=-1.728368979844D+03 KE= 4.146244479158D+02 Exact polarizability: 85.811 0.758 68.763 2.218 -1.811 47.532 Approx polarizability: 124.235 6.225 96.938 5.444 -3.682 70.915 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 -0.000011825 -0.000023479 0.000177911 2 6 0.000021324 0.000002721 0.000093791 3 7 0.000081945 -0.000093102 -0.000056930 4 6 0.000059936 -0.000050190 -0.000029174 5 8 0.000064737 0.000097370 0.000072745 6 7 0.000047048 -0.000061839 -0.000107934 7 1 0.000013012 -0.000020080 -0.000072971 8 1 0.000004194 -0.000006404 0.000001355 9 8 -0.000070578 0.000104205 -0.000116001 10 6 -0.000147759 0.000047563 0.000034919 11 1 -0.000009521 0.000002191 -0.000015641 12 1 -0.000008625 0.000002146 -0.000006979 13 1 -0.000034639 0.000010878 0.000008971 14 1 -0.000009248 -0.000011979 0.000015936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177911 RMS 0.000063011 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4962027659 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000053 -0.000035 -0.000071 Rot= 1.000000 -0.000040 -0.000000 0.000002 Ang= -0.00 deg. 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) = -416.170226409 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55662917D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.80D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.25D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.89D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12618 -19.11332 -14.37687 -14.36183 -10.32472 Alpha occ. eigenvalues -- -10.30695 -10.25097 -10.18949 -1.09388 -1.06800 Alpha occ. eigenvalues -- -0.99554 -0.92379 -0.79522 -0.69535 -0.66601 Alpha occ. eigenvalues -- -0.62796 -0.54503 -0.52581 -0.51372 -0.47511 Alpha occ. eigenvalues -- -0.46418 -0.45115 -0.42403 -0.42044 -0.40469 Alpha occ. eigenvalues -- -0.39887 -0.31036 -0.30814 -0.28795 -0.28200 Alpha virt. eigenvalues -- -0.03252 -0.00873 0.00964 0.01663 0.02324 Alpha virt. eigenvalues -- 0.03127 0.04740 0.05067 0.05732 0.06161 Alpha virt. eigenvalues -- 0.06958 0.08595 0.09116 0.09371 0.10330 Alpha virt. eigenvalues -- 0.11593 0.12238 0.13648 0.14245 0.14380 Alpha virt. eigenvalues -- 0.15652 0.16480 0.17091 0.17920 0.19433 Alpha virt. eigenvalues -- 0.20054 0.20905 0.21357 0.22874 0.23711 Alpha virt. eigenvalues -- 0.24514 0.26021 0.26091 0.26501 0.27399 Alpha virt. eigenvalues -- 0.28822 0.29711 0.30595 0.31158 0.31407 Alpha virt. eigenvalues -- 0.31982 0.32457 0.33538 0.35809 0.38217 Alpha virt. eigenvalues -- 0.39891 0.40597 0.44010 0.45506 0.46106 Alpha virt. eigenvalues -- 0.48577 0.51435 0.52970 0.55618 0.55901 Alpha virt. eigenvalues -- 0.57469 0.59391 0.60908 0.61265 0.63280 Alpha virt. eigenvalues -- 0.63948 0.65229 0.66299 0.67347 0.69772 Alpha virt. eigenvalues -- 0.71335 0.72214 0.72243 0.75637 0.77448 Alpha virt. eigenvalues -- 0.79139 0.80834 0.83147 0.83852 0.85004 Alpha virt. eigenvalues -- 0.86437 0.91553 0.93117 0.95049 0.96181 Alpha virt. eigenvalues -- 1.00323 1.01754 1.02281 1.06748 1.07211 Alpha virt. eigenvalues -- 1.10620 1.10789 1.11404 1.12470 1.14808 Alpha virt. eigenvalues -- 1.15475 1.15748 1.19151 1.22075 1.23542 Alpha virt. eigenvalues -- 1.24641 1.27234 1.30469 1.31567 1.34634 Alpha virt. eigenvalues -- 1.36556 1.37932 1.40497 1.42472 1.45945 Alpha virt. eigenvalues -- 1.47534 1.50715 1.53820 1.59667 1.61842 Alpha virt. eigenvalues -- 1.65410 1.66890 1.71174 1.73141 1.74015 Alpha virt. eigenvalues -- 1.76862 1.81638 1.84278 1.85439 1.87500 Alpha virt. eigenvalues -- 1.90008 1.91847 1.93311 1.97203 1.99513 Alpha virt. eigenvalues -- 2.04056 2.09629 2.13605 2.17884 2.21339 Alpha virt. eigenvalues -- 2.23040 2.25729 2.27888 2.34572 2.37253 Alpha virt. eigenvalues -- 2.42027 2.45043 2.45563 2.55562 2.58782 Alpha virt. eigenvalues -- 2.61752 2.63333 2.65878 2.68537 2.72613 Alpha virt. eigenvalues -- 2.76400 2.79349 2.82885 2.85388 2.89233 Alpha virt. eigenvalues -- 2.91653 2.93880 3.06717 3.14766 3.22198 Alpha virt. eigenvalues -- 3.26224 3.26744 3.30914 3.32568 3.33228 Alpha virt. eigenvalues -- 3.39283 3.41893 3.44028 3.47514 3.49326 Alpha virt. eigenvalues -- 3.50878 3.52242 3.53342 3.57881 3.59076 Alpha virt. eigenvalues -- 3.63160 3.64190 3.66830 3.71318 3.75152 Alpha virt. eigenvalues -- 3.83170 3.89113 3.91916 3.99084 4.10307 Alpha virt. eigenvalues -- 4.21114 4.22790 4.26984 4.44036 4.85090 Alpha virt. eigenvalues -- 4.93291 4.93600 4.96530 4.98636 5.02147 Alpha virt. eigenvalues -- 5.02898 5.06325 5.08138 5.09523 5.12015 Alpha virt. eigenvalues -- 5.14662 5.28186 5.34948 5.38063 5.58290 Alpha virt. eigenvalues -- 5.65335 5.72578 6.08886 6.18982 6.81046 Alpha virt. eigenvalues -- 6.83433 6.84867 6.87307 7.06707 7.08403 Alpha virt. eigenvalues -- 7.22202 7.23195 7.28270 7.29844 23.89530 Alpha virt. eigenvalues -- 23.97665 24.02338 24.19590 35.58652 35.67976 Alpha virt. eigenvalues -- 50.02618 50.06874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346618 -0.113908 0.013012 -0.104438 0.020301 0.283120 2 C -0.113908 5.165237 0.341169 -0.035299 -0.003375 0.006095 3 N 0.013012 0.341169 6.411286 0.355064 -0.030737 -0.050150 4 C -0.104438 -0.035299 0.355064 4.535757 0.337948 0.435511 5 O 0.020301 -0.003375 -0.030737 0.337948 8.208293 -0.057188 6 N 0.283120 0.006095 -0.050150 0.435511 -0.057188 6.482912 7 H -0.065644 0.026759 0.003135 -0.041445 0.009480 0.396112 8 H 0.002157 -0.033386 0.381778 -0.039870 0.007273 0.009888 9 O 0.049747 0.308921 -0.051864 0.005286 0.000665 -0.000042 10 C 0.035186 0.039313 -0.012645 -0.022803 0.004182 -0.049531 11 H -0.017671 -0.013474 -0.000546 0.001489 0.000021 0.006473 12 H -0.053023 0.014754 -0.000490 -0.001789 0.000034 -0.004025 13 H -0.026273 -0.006962 0.000750 -0.002100 -0.000156 -0.001305 14 H 0.482304 -0.070641 0.007381 0.000642 0.001512 -0.069416 7 8 9 10 11 12 1 C -0.065644 0.002157 0.049747 0.035186 -0.017671 -0.053023 2 C 0.026759 -0.033386 0.308921 0.039313 -0.013474 0.014754 3 N 0.003135 0.381778 -0.051864 -0.012645 -0.000546 -0.000490 4 C -0.041445 -0.039870 0.005286 -0.022803 0.001489 -0.001789 5 O 0.009480 0.007273 0.000665 0.004182 0.000021 0.000034 6 N 0.396112 0.009888 -0.000042 -0.049531 0.006473 -0.004025 7 H 0.419159 0.000060 -0.000328 0.002448 -0.000168 0.001915 8 H 0.000060 0.394004 0.010354 0.003524 -0.000051 0.000036 9 O -0.000328 0.010354 8.186569 -0.040796 0.001314 -0.000175 10 C 0.002448 0.003524 -0.040796 5.292981 0.404918 0.414724 11 H -0.000168 -0.000051 0.001314 0.404918 0.514764 -0.026406 12 H 0.001915 0.000036 -0.000175 0.414724 -0.026406 0.567295 13 H 0.000207 -0.000104 0.000165 0.410352 -0.024422 -0.029403 14 H -0.003335 -0.000278 -0.005011 -0.050658 -0.002749 -0.006580 13 14 1 C -0.026273 0.482304 2 C -0.006962 -0.070641 3 N 0.000750 0.007381 4 C -0.002100 0.000642 5 O -0.000156 0.001512 6 N -0.001305 -0.069416 7 H 0.000207 -0.003335 8 H -0.000104 -0.000278 9 O 0.000165 -0.005011 10 C 0.410352 -0.050658 11 H -0.024422 -0.002749 12 H -0.029403 -0.006580 13 H 0.536205 0.006518 14 H 0.006518 0.592247 Mulliken charges: 1 1 C 0.148512 2 C 0.374798 3 N -0.367142 4 C 0.576047 5 O -0.498254 6 N -0.388454 7 H 0.251644 8 H 0.264616 9 O -0.464804 10 C -0.431195 11 H 0.156508 12 H 0.123133 13 H 0.136527 14 H 0.118064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266576 2 C 0.374798 3 N -0.102526 4 C 0.576047 5 O -0.498254 6 N -0.136810 9 O -0.464804 10 C -0.015027 APT charges: 1 1 C 0.244496 2 C 1.063809 3 N -0.808401 4 C 1.409108 5 O -0.887351 6 N -0.697356 7 H 0.212470 8 H 0.232999 9 O -0.794388 10 C 0.043194 11 H 0.017430 12 H -0.007652 13 H 0.004047 14 H -0.032405 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212091 2 C 1.063809 3 N -0.575403 4 C 1.409108 5 O -0.887351 6 N -0.484886 9 O -0.794388 10 C 0.057019 Electronic spatial extent (au): = 892.7442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4351 Y= -2.3020 Z= 0.7857 Tot= 2.8241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0667 YY= -43.6131 ZZ= -45.2255 XY= -7.5718 XZ= -0.6750 YZ= -2.6646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4316 YY= 6.0220 ZZ= 4.4096 XY= -7.5718 XZ= -0.6750 YZ= -2.6646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7718 YYY= -6.3829 ZZZ= 1.0697 XYY= -17.9389 XXY= -5.5254 XXZ= 2.0398 XZZ= -0.4471 YZZ= 0.7050 YYZ= 1.5391 XYZ= 2.1294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.3089 YYYY= -347.2893 ZZZZ= -78.2750 XXXY= -17.2562 XXXZ= -5.7811 YYYX= -17.0601 YYYZ= -16.0532 ZZZX= 2.2894 ZZZY= -2.1011 XXYY= -181.1420 XXZZ= -126.1516 YYZZ= -74.8626 XXYZ= -4.2750 YYXZ= 0.4119 ZZXY= 1.8433 N-N= 3.774962027659D+02 E-N=-1.728490826629D+03 KE= 4.146270842993D+02 Exact polarizability: 85.771 0.766 68.763 2.226 -1.815 47.524 Approx polarizability: 124.172 6.224 96.950 5.438 -3.696 70.905 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 0.000011799 0.000022931 -0.000178677 2 6 -0.000020505 -0.000001531 -0.000093103 3 7 -0.000082038 0.000093223 0.000058682 4 6 -0.000061348 0.000050825 0.000029680 5 8 -0.000063604 -0.000097083 -0.000070989 6 7 -0.000053268 0.000044200 0.000114784 7 1 -0.000005982 0.000036044 0.000066309 8 1 -0.000004220 0.000006579 0.000001264 9 8 0.000069540 -0.000105092 0.000117284 10 6 0.000148399 -0.000047214 -0.000037641 11 1 0.000008492 -0.000002243 0.000013816 12 1 0.000008409 -0.000001725 0.000004424 13 1 0.000034475 -0.000009754 -0.000008744 14 1 0.000009851 0.000010839 -0.000017089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178677 RMS 0.000063166 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4922334439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000052 0.000039 0.000146 Rot= 1.000000 -0.000027 -0.000018 -0.000005 Ang= -0.00 deg. 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) = -416.170225679 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55549709D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.01D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.13D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 2.96D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.95D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12617 -19.11339 -14.37694 -14.36185 -10.32477 Alpha occ. eigenvalues -- -10.30692 -10.25085 -10.18944 -1.09388 -1.06801 Alpha occ. eigenvalues -- -0.99556 -0.92381 -0.79520 -0.69537 -0.66596 Alpha occ. eigenvalues -- -0.62796 -0.54512 -0.52576 -0.51359 -0.47522 Alpha occ. eigenvalues -- -0.46418 -0.45116 -0.42404 -0.42036 -0.40465 Alpha occ. eigenvalues -- -0.39880 -0.31037 -0.30819 -0.28802 -0.28201 Alpha virt. eigenvalues -- -0.03255 -0.00874 0.00962 0.01664 0.02331 Alpha virt. eigenvalues -- 0.03113 0.04748 0.05064 0.05737 0.06161 Alpha virt. eigenvalues -- 0.06962 0.08593 0.09118 0.09371 0.10331 Alpha virt. eigenvalues -- 0.11591 0.12241 0.13643 0.14240 0.14390 Alpha virt. eigenvalues -- 0.15655 0.16494 0.17090 0.17916 0.19429 Alpha virt. eigenvalues -- 0.20049 0.20914 0.21369 0.22875 0.23720 Alpha virt. eigenvalues -- 0.24506 0.26009 0.26079 0.26509 0.27399 Alpha virt. eigenvalues -- 0.28799 0.29706 0.30586 0.31149 0.31426 Alpha virt. eigenvalues -- 0.31985 0.32455 0.33534 0.35822 0.38227 Alpha virt. eigenvalues -- 0.39883 0.40583 0.44002 0.45536 0.46123 Alpha virt. eigenvalues -- 0.48577 0.51452 0.52965 0.55619 0.55926 Alpha virt. eigenvalues -- 0.57471 0.59381 0.60892 0.61265 0.63255 Alpha virt. eigenvalues -- 0.63966 0.65252 0.66273 0.67341 0.69816 Alpha virt. eigenvalues -- 0.71295 0.72196 0.72263 0.75634 0.77436 Alpha virt. eigenvalues -- 0.79144 0.80819 0.83166 0.83843 0.84958 Alpha virt. eigenvalues -- 0.86431 0.91542 0.93085 0.95093 0.96193 Alpha virt. eigenvalues -- 1.00304 1.01777 1.02260 1.06675 1.07224 Alpha virt. eigenvalues -- 1.10663 1.10802 1.11410 1.12466 1.14829 Alpha virt. eigenvalues -- 1.15485 1.15758 1.19152 1.22076 1.23558 Alpha virt. eigenvalues -- 1.24639 1.27239 1.30420 1.31523 1.34594 Alpha virt. eigenvalues -- 1.36573 1.37969 1.40466 1.42484 1.45981 Alpha virt. eigenvalues -- 1.47491 1.50699 1.53929 1.59677 1.61830 Alpha virt. eigenvalues -- 1.65418 1.66888 1.71192 1.73150 1.74041 Alpha virt. eigenvalues -- 1.76874 1.81547 1.84315 1.85459 1.87547 Alpha virt. eigenvalues -- 1.89969 1.91845 1.93362 1.97191 1.99505 Alpha virt. eigenvalues -- 2.04056 2.09670 2.13548 2.17907 2.21269 Alpha virt. eigenvalues -- 2.23070 2.25677 2.27840 2.34575 2.37305 Alpha virt. eigenvalues -- 2.42012 2.45021 2.45483 2.55592 2.58782 Alpha virt. eigenvalues -- 2.61727 2.63313 2.65869 2.68525 2.72590 Alpha virt. eigenvalues -- 2.76425 2.79353 2.82889 2.85382 2.89188 Alpha virt. eigenvalues -- 2.91692 2.93879 3.06700 3.14746 3.22226 Alpha virt. eigenvalues -- 3.26191 3.26768 3.30897 3.32575 3.33194 Alpha virt. eigenvalues -- 3.39332 3.41915 3.43987 3.47550 3.49349 Alpha virt. eigenvalues -- 3.50870 3.52235 3.53302 3.57836 3.59071 Alpha virt. eigenvalues -- 3.63173 3.64168 3.66818 3.71310 3.75186 Alpha virt. eigenvalues -- 3.83081 3.89124 3.91936 3.99168 4.10325 Alpha virt. eigenvalues -- 4.21127 4.22806 4.26991 4.44105 4.85014 Alpha virt. eigenvalues -- 4.93259 4.93612 4.96539 4.98597 5.02215 Alpha virt. eigenvalues -- 5.02914 5.06318 5.08123 5.09532 5.12053 Alpha virt. eigenvalues -- 5.14730 5.28160 5.34886 5.38030 5.58197 Alpha virt. eigenvalues -- 5.65239 5.72523 6.08831 6.18988 6.81043 Alpha virt. eigenvalues -- 6.83430 6.84884 6.87295 7.06708 7.08402 Alpha virt. eigenvalues -- 7.22197 7.23193 7.28266 7.29827 23.89545 Alpha virt. eigenvalues -- 23.97664 24.02338 24.19539 35.58624 35.67984 Alpha virt. eigenvalues -- 50.02620 50.06872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350104 -0.115199 0.013701 -0.105201 0.020594 0.282958 2 C -0.115199 5.166506 0.340686 -0.035162 -0.003624 0.006705 3 N 0.013701 0.340686 6.411627 0.355098 -0.030616 -0.050438 4 C -0.105201 -0.035162 0.355098 4.535720 0.337938 0.435623 5 O 0.020594 -0.003624 -0.030616 0.337938 8.208251 -0.057213 6 N 0.282958 0.006705 -0.050438 0.435623 -0.057213 6.482466 7 H -0.065202 0.026736 0.003058 -0.041427 0.009457 0.395941 8 H 0.002408 -0.033492 0.381656 -0.039868 0.007287 0.009825 9 O 0.049723 0.308990 -0.051868 0.005333 0.000661 -0.000037 10 C 0.033393 0.039328 -0.012610 -0.022443 0.004110 -0.049303 11 H -0.017547 -0.013525 -0.000550 0.001483 0.000021 0.006464 12 H -0.053067 0.014782 -0.000500 -0.001788 0.000035 -0.004045 13 H -0.026224 -0.006978 0.000735 -0.002108 -0.000151 -0.001282 14 H 0.483275 -0.071314 0.007487 0.000610 0.001527 -0.069777 7 8 9 10 11 12 1 C -0.065202 0.002408 0.049723 0.033393 -0.017547 -0.053067 2 C 0.026736 -0.033492 0.308990 0.039328 -0.013525 0.014782 3 N 0.003058 0.381656 -0.051868 -0.012610 -0.000550 -0.000500 4 C -0.041427 -0.039868 0.005333 -0.022443 0.001483 -0.001788 5 O 0.009457 0.007287 0.000661 0.004110 0.000021 0.000035 6 N 0.395941 0.009825 -0.000037 -0.049303 0.006464 -0.004045 7 H 0.419396 0.000062 -0.000331 0.002260 -0.000167 0.001902 8 H 0.000062 0.393892 0.010323 0.003475 -0.000050 0.000036 9 O -0.000331 0.010323 8.186525 -0.040982 0.001307 -0.000172 10 C 0.002260 0.003475 -0.040982 5.293910 0.404904 0.414749 11 H -0.000167 -0.000050 0.001307 0.404904 0.514829 -0.026424 12 H 0.001902 0.000036 -0.000172 0.414749 -0.026424 0.567343 13 H 0.000201 -0.000102 0.000178 0.410306 -0.024441 -0.029373 14 H -0.003367 -0.000274 -0.005057 -0.050799 -0.002793 -0.006570 13 14 1 C -0.026224 0.483275 2 C -0.006978 -0.071314 3 N 0.000735 0.007487 4 C -0.002108 0.000610 5 O -0.000151 0.001527 6 N -0.001282 -0.069777 7 H 0.000201 -0.003367 8 H -0.000102 -0.000274 9 O 0.000178 -0.005057 10 C 0.410306 -0.050799 11 H -0.024441 -0.002793 12 H -0.029373 -0.006570 13 H 0.536221 0.006526 14 H 0.006526 0.592412 Mulliken charges: 1 1 C 0.146284 2 C 0.375561 3 N -0.367467 4 C 0.576193 5 O -0.498279 6 N -0.387887 7 H 0.251479 8 H 0.264821 9 O -0.464593 10 C -0.430299 11 H 0.156489 12 H 0.123092 13 H 0.136492 14 H 0.118115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264398 2 C 0.375561 3 N -0.102646 4 C 0.576193 5 O -0.498279 6 N -0.136408 9 O -0.464593 10 C -0.014226 APT charges: 1 1 C 0.244326 2 C 1.063933 3 N -0.808569 4 C 1.408978 5 O -0.887233 6 N -0.697227 7 H 0.212453 8 H 0.232997 9 O -0.794331 10 C 0.043392 11 H 0.017435 12 H -0.007660 13 H 0.004005 14 H -0.032501 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211825 2 C 1.063933 3 N -0.575571 4 C 1.408978 5 O -0.887233 6 N -0.484773 9 O -0.794331 10 C 0.057172 Electronic spatial extent (au): = 892.8061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4292 Y= -2.2936 Z= 0.8029 Tot= 2.8192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0565 YY= -43.6180 ZZ= -45.2265 XY= -7.5834 XZ= -0.7032 YZ= -2.6600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4228 YY= 6.0157 ZZ= 4.4072 XY= -7.5834 XZ= -0.7032 YZ= -2.6600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7427 YYY= -6.2960 ZZZ= 1.0730 XYY= -17.9536 XXY= -5.5061 XXZ= 2.0617 XZZ= -0.4466 YZZ= 0.6586 YYZ= 1.6220 XYZ= 2.1209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4711 YYYY= -347.2439 ZZZZ= -78.2463 XXXY= -17.2616 XXXZ= -5.7879 YYYX= -17.1331 YYYZ= -16.0522 ZZZX= 2.2742 ZZZY= -2.1098 XXYY= -181.1273 XXZZ= -126.1746 YYZZ= -74.8401 XXYZ= -4.2752 YYXZ= 0.3149 ZZXY= 1.9005 N-N= 3.774922334439D+02 E-N=-1.728482924237D+03 KE= 4.146271907572D+02 Exact polarizability: 85.782 0.762 68.754 2.223 -1.804 47.521 Approx polarizability: 124.197 6.217 96.924 5.450 -3.675 70.904 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 0.000016865 -0.000155141 0.000034745 2 6 0.000045512 -0.000041788 0.000126622 3 7 0.000039952 0.000136614 0.000078163 4 6 -0.000044062 0.000130734 -0.000051506 5 8 -0.000069259 -0.000174887 0.000104786 6 7 -0.000088439 0.000160277 -0.000005040 7 1 -0.000016731 0.000004949 -0.000033418 8 1 0.000061716 -0.000039077 -0.000153392 9 8 -0.000103182 0.000103458 -0.000026159 10 6 0.000118018 -0.000082749 -0.000059437 11 1 0.000003835 0.000004232 -0.000001362 12 1 0.000022516 -0.000006364 -0.000008744 13 1 0.000012725 -0.000005092 -0.000006277 14 1 0.000000536 -0.000035166 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174887 RMS 0.000077478 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4399964805 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000052 -0.000039 -0.000146 Rot= 1.000000 0.000027 0.000018 0.000005 Ang= 0.00 deg. 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) = -416.170225653 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55440945D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.13D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.56D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12622 -19.11334 -14.37693 -14.36176 -10.32474 Alpha occ. eigenvalues -- -10.30700 -10.25102 -10.18957 -1.09384 -1.06802 Alpha occ. eigenvalues -- -0.99548 -0.92370 -0.79512 -0.69534 -0.66596 Alpha occ. eigenvalues -- -0.62789 -0.54493 -0.52601 -0.51350 -0.47496 Alpha occ. eigenvalues -- -0.46419 -0.45113 -0.42406 -0.42041 -0.40479 Alpha occ. eigenvalues -- -0.39886 -0.31034 -0.30818 -0.28794 -0.28200 Alpha virt. eigenvalues -- -0.03257 -0.00878 0.00961 0.01662 0.02332 Alpha virt. eigenvalues -- 0.03135 0.04728 0.05064 0.05733 0.06161 Alpha virt. eigenvalues -- 0.06952 0.08597 0.09117 0.09369 0.10331 Alpha virt. eigenvalues -- 0.11593 0.12239 0.13652 0.14250 0.14385 Alpha virt. eigenvalues -- 0.15653 0.16473 0.17088 0.17916 0.19435 Alpha virt. eigenvalues -- 0.20045 0.20910 0.21356 0.22863 0.23691 Alpha virt. eigenvalues -- 0.24514 0.26007 0.26103 0.26492 0.27389 Alpha virt. eigenvalues -- 0.28793 0.29700 0.30586 0.31156 0.31388 Alpha virt. eigenvalues -- 0.31973 0.32451 0.33540 0.35797 0.38220 Alpha virt. eigenvalues -- 0.39912 0.40585 0.44002 0.45491 0.46079 Alpha virt. eigenvalues -- 0.48572 0.51430 0.53013 0.55590 0.55879 Alpha virt. eigenvalues -- 0.57473 0.59420 0.60906 0.61259 0.63273 Alpha virt. eigenvalues -- 0.63942 0.65210 0.66309 0.67359 0.69749 Alpha virt. eigenvalues -- 0.71344 0.72187 0.72222 0.75622 0.77415 Alpha virt. eigenvalues -- 0.79115 0.80842 0.83147 0.83849 0.84999 Alpha virt. eigenvalues -- 0.86418 0.91563 0.93112 0.95079 0.96199 Alpha virt. eigenvalues -- 1.00285 1.01777 1.02264 1.06707 1.07184 Alpha virt. eigenvalues -- 1.10591 1.10784 1.11389 1.12490 1.14781 Alpha virt. eigenvalues -- 1.15477 1.15732 1.19154 1.22088 1.23544 Alpha virt. eigenvalues -- 1.24648 1.27208 1.30513 1.31530 1.34628 Alpha virt. eigenvalues -- 1.36529 1.37912 1.40442 1.42462 1.45875 Alpha virt. eigenvalues -- 1.47563 1.50705 1.53883 1.59638 1.61830 Alpha virt. eigenvalues -- 1.65454 1.66864 1.71163 1.73128 1.73994 Alpha virt. eigenvalues -- 1.76864 1.81619 1.84244 1.85473 1.87449 Alpha virt. eigenvalues -- 1.89979 1.91819 1.93320 1.97147 1.99553 Alpha virt. eigenvalues -- 2.04060 2.09599 2.13581 2.17851 2.21284 Alpha virt. eigenvalues -- 2.22950 2.25726 2.27875 2.34560 2.37256 Alpha virt. eigenvalues -- 2.41981 2.45045 2.45609 2.55582 2.58771 Alpha virt. eigenvalues -- 2.61758 2.63313 2.65864 2.68545 2.72555 Alpha virt. eigenvalues -- 2.76410 2.79253 2.82909 2.85327 2.89249 Alpha virt. eigenvalues -- 2.91501 2.93889 3.06639 3.14702 3.22161 Alpha virt. eigenvalues -- 3.26169 3.26720 3.30929 3.32551 3.33259 Alpha virt. eigenvalues -- 3.39300 3.41910 3.44023 3.47492 3.49300 Alpha virt. eigenvalues -- 3.50831 3.52224 3.53353 3.57919 3.59050 Alpha virt. eigenvalues -- 3.63115 3.64145 3.66816 3.71318 3.75087 Alpha virt. eigenvalues -- 3.83222 3.89086 3.91912 3.99089 4.10306 Alpha virt. eigenvalues -- 4.21098 4.22796 4.26925 4.43891 4.85078 Alpha virt. eigenvalues -- 4.93329 4.93568 4.96524 4.98641 5.02159 Alpha virt. eigenvalues -- 5.02894 5.06310 5.08139 5.09528 5.12034 Alpha virt. eigenvalues -- 5.14641 5.28143 5.34938 5.38032 5.58068 Alpha virt. eigenvalues -- 5.65369 5.72457 6.08853 6.18970 6.81037 Alpha virt. eigenvalues -- 6.83433 6.84862 6.87305 7.06692 7.08396 Alpha virt. eigenvalues -- 7.22197 7.23188 7.28263 7.29832 23.89488 Alpha virt. eigenvalues -- 23.97661 24.02292 24.19544 35.58625 35.67971 Alpha virt. eigenvalues -- 50.02607 50.06860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346474 -0.114910 0.012141 -0.103566 0.020392 0.283182 2 C -0.114910 5.165463 0.341869 -0.035908 -0.003316 0.006320 3 N 0.012141 0.341869 6.410750 0.355506 -0.030685 -0.050142 4 C -0.103566 -0.035908 0.355506 4.535658 0.337812 0.435348 5 O 0.020392 -0.003316 -0.030685 0.337812 8.208277 -0.057225 6 N 0.283182 0.006320 -0.050142 0.435348 -0.057225 6.481983 7 H -0.065265 0.026724 0.003099 -0.041500 0.009489 0.396002 8 H 0.001925 -0.033260 0.381954 -0.039826 0.007227 0.009930 9 O 0.049444 0.308574 -0.051693 0.005278 0.000665 -0.000093 10 C 0.036257 0.040209 -0.012927 -0.022819 0.004167 -0.049277 11 H -0.017759 -0.013534 -0.000543 0.001482 0.000021 0.006437 12 H -0.052977 0.014713 -0.000465 -0.001789 0.000033 -0.003969 13 H -0.026362 -0.006890 0.000781 -0.002099 -0.000156 -0.001277 14 H 0.482740 -0.070698 0.007327 0.000629 0.001511 -0.069633 7 8 9 10 11 12 1 C -0.065265 0.001925 0.049444 0.036257 -0.017759 -0.052977 2 C 0.026724 -0.033260 0.308574 0.040209 -0.013534 0.014713 3 N 0.003099 0.381954 -0.051693 -0.012927 -0.000543 -0.000465 4 C -0.041500 -0.039826 0.005278 -0.022819 0.001482 -0.001789 5 O 0.009489 0.007227 0.000665 0.004167 0.000021 0.000033 6 N 0.396002 0.009930 -0.000093 -0.049277 0.006437 -0.003969 7 H 0.419475 0.000056 -0.000330 0.002307 -0.000167 0.001890 8 H 0.000056 0.394210 0.010333 0.003553 -0.000051 0.000037 9 O -0.000330 0.010333 8.186853 -0.040475 0.001327 -0.000172 10 C 0.002307 0.003553 -0.040475 5.290848 0.405101 0.414651 11 H -0.000167 -0.000051 0.001327 0.405101 0.514746 -0.026408 12 H 0.001890 0.000037 -0.000172 0.414651 -0.026408 0.567207 13 H 0.000205 -0.000105 0.000160 0.410304 -0.024439 -0.029367 14 H -0.003330 -0.000284 -0.005016 -0.050837 -0.002778 -0.006570 13 14 1 C -0.026362 0.482740 2 C -0.006890 -0.070698 3 N 0.000781 0.007327 4 C -0.002099 0.000629 5 O -0.000156 0.001511 6 N -0.001277 -0.069633 7 H 0.000205 -0.003330 8 H -0.000105 -0.000284 9 O 0.000160 -0.005016 10 C 0.410304 -0.050837 11 H -0.024439 -0.002778 12 H -0.029367 -0.006570 13 H 0.536264 0.006519 14 H 0.006519 0.592314 Mulliken charges: 1 1 C 0.148284 2 C 0.374644 3 N -0.366973 4 C 0.575795 5 O -0.498212 6 N -0.387588 7 H 0.251345 8 H 0.264302 9 O -0.464855 10 C -0.431060 11 H 0.156565 12 H 0.123185 13 H 0.136461 14 H 0.118106 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266390 2 C 0.374644 3 N -0.102671 4 C 0.575795 5 O -0.498212 6 N -0.136243 9 O -0.464855 10 C -0.014848 APT charges: 1 1 C 0.244639 2 C 1.063776 3 N -0.808598 4 C 1.409172 5 O -0.887320 6 N -0.697254 7 H 0.212300 8 H 0.232991 9 O -0.794277 10 C 0.043167 11 H 0.017444 12 H -0.007572 13 H 0.003967 14 H -0.032436 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212203 2 C 1.063776 3 N -0.575607 4 C 1.409172 5 O -0.887320 6 N -0.484954 9 O -0.794277 10 C 0.057007 Electronic spatial extent (au): = 893.0985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4400 Y= -2.2980 Z= 0.7756 Tot= 2.8206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0660 YY= -43.6309 ZZ= -45.2100 XY= -7.5722 XZ= -0.6697 YZ= -2.7026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4304 YY= 6.0047 ZZ= 4.4256 XY= -7.5722 XZ= -0.6697 YZ= -2.7026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7941 YYY= -6.3568 ZZZ= 1.0627 XYY= -17.8980 XXY= -5.5402 XXZ= 2.0385 XZZ= -0.4656 YZZ= 0.7147 YYZ= 1.4965 XYZ= 2.1723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7602 YYYY= -347.4777 ZZZZ= -78.2809 XXXY= -17.2001 XXXZ= -5.7448 YYYX= -16.9875 YYYZ= -16.2058 ZZZX= 2.3145 ZZZY= -2.1297 XXYY= -181.2367 XXZZ= -126.1996 YYZZ= -74.7976 XXYZ= -4.3195 YYXZ= 0.4571 ZZXY= 1.8490 N-N= 3.774399964805D+02 E-N=-1.728376569265D+03 KE= 4.146242958047D+02 Exact polarizability: 85.799 0.762 68.773 2.222 -1.823 47.535 Approx polarizability: 124.210 6.232 96.966 5.432 -3.703 70.916 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 -0.000015978 0.000153959 -0.000035235 2 6 -0.000043313 0.000040904 -0.000124773 3 7 -0.000063913 -0.000084705 -0.000090051 4 6 0.000043113 -0.000133175 0.000052382 5 8 0.000070685 0.000174920 -0.000102757 6 7 0.000087812 -0.000162869 0.000005998 7 1 0.000017821 -0.000003714 0.000032103 8 1 -0.000040787 -0.000006467 0.000168296 9 8 0.000102299 -0.000104417 0.000027126 10 6 -0.000117681 0.000082633 0.000057997 11 1 -0.000004159 -0.000004081 -0.000000287 12 1 -0.000022531 0.000006728 0.000006269 13 1 -0.000013411 0.000006268 0.000004980 14 1 0.000000043 0.000034016 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174920 RMS 0.000076535 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4478875202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000003 0.000035 0.000090 Rot= 1.000000 -0.000043 -0.000008 0.000006 Ang= -0.01 deg. 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) = -416.170225509 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55186592D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.74D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.66D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.62D-06 3.16D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12624 -19.11334 -14.37695 -14.36172 -10.32473 Alpha occ. eigenvalues -- -10.30702 -10.25102 -10.18952 -1.09386 -1.06804 Alpha occ. eigenvalues -- -0.99548 -0.92372 -0.79513 -0.69528 -0.66598 Alpha occ. eigenvalues -- -0.62792 -0.54503 -0.52572 -0.51349 -0.47522 Alpha occ. eigenvalues -- -0.46419 -0.45115 -0.42400 -0.42039 -0.40471 Alpha occ. eigenvalues -- -0.39888 -0.31037 -0.30819 -0.28794 -0.28200 Alpha virt. eigenvalues -- -0.03259 -0.00877 0.00963 0.01662 0.02329 Alpha virt. eigenvalues -- 0.03118 0.04748 0.05066 0.05736 0.06162 Alpha virt. eigenvalues -- 0.06960 0.08593 0.09116 0.09370 0.10329 Alpha virt. eigenvalues -- 0.11586 0.12244 0.13642 0.14252 0.14391 Alpha virt. eigenvalues -- 0.15656 0.16476 0.17083 0.17914 0.19424 Alpha virt. eigenvalues -- 0.20053 0.20914 0.21361 0.22867 0.23706 Alpha virt. eigenvalues -- 0.24506 0.26009 0.26080 0.26506 0.27396 Alpha virt. eigenvalues -- 0.28806 0.29701 0.30587 0.31147 0.31419 Alpha virt. eigenvalues -- 0.31982 0.32461 0.33528 0.35822 0.38221 Alpha virt. eigenvalues -- 0.39896 0.40596 0.44007 0.45515 0.46113 Alpha virt. eigenvalues -- 0.48571 0.51440 0.52938 0.55594 0.55913 Alpha virt. eigenvalues -- 0.57467 0.59383 0.60896 0.61271 0.63258 Alpha virt. eigenvalues -- 0.63977 0.65246 0.66273 0.67344 0.69784 Alpha virt. eigenvalues -- 0.71293 0.72187 0.72268 0.75632 0.77440 Alpha virt. eigenvalues -- 0.79157 0.80822 0.83151 0.83829 0.84974 Alpha virt. eigenvalues -- 0.86425 0.91537 0.93111 0.95077 0.96179 Alpha virt. eigenvalues -- 1.00310 1.01793 1.02263 1.06691 1.07226 Alpha virt. eigenvalues -- 1.10669 1.10793 1.11417 1.12455 1.14827 Alpha virt. eigenvalues -- 1.15472 1.15737 1.19149 1.22053 1.23554 Alpha virt. eigenvalues -- 1.24629 1.27212 1.30435 1.31535 1.34602 Alpha virt. eigenvalues -- 1.36506 1.37948 1.40487 1.42474 1.45958 Alpha virt. eigenvalues -- 1.47475 1.50700 1.53921 1.59634 1.61822 Alpha virt. eigenvalues -- 1.65431 1.66893 1.71166 1.73156 1.74003 Alpha virt. eigenvalues -- 1.76871 1.81542 1.84299 1.85448 1.87468 Alpha virt. eigenvalues -- 1.89924 1.91846 1.93375 1.97141 1.99565 Alpha virt. eigenvalues -- 2.04067 2.09630 2.13587 2.17863 2.21286 Alpha virt. eigenvalues -- 2.23050 2.25650 2.27840 2.34563 2.37281 Alpha virt. eigenvalues -- 2.42036 2.45005 2.45509 2.55586 2.58745 Alpha virt. eigenvalues -- 2.61747 2.63306 2.65848 2.68529 2.72560 Alpha virt. eigenvalues -- 2.76410 2.79330 2.82869 2.85356 2.89176 Alpha virt. eigenvalues -- 2.91651 2.93891 3.06698 3.14744 3.22166 Alpha virt. eigenvalues -- 3.26175 3.26723 3.30904 3.32566 3.33200 Alpha virt. eigenvalues -- 3.39296 3.41919 3.44007 3.47528 3.49333 Alpha virt. eigenvalues -- 3.50830 3.52233 3.53312 3.57836 3.59085 Alpha virt. eigenvalues -- 3.63121 3.64193 3.66810 3.71291 3.75179 Alpha virt. eigenvalues -- 3.83127 3.89108 3.91881 3.99131 4.10302 Alpha virt. eigenvalues -- 4.21096 4.22807 4.26924 4.43904 4.85054 Alpha virt. eigenvalues -- 4.93277 4.93607 4.96532 4.98629 5.02201 Alpha virt. eigenvalues -- 5.02922 5.06320 5.08145 5.09483 5.12034 Alpha virt. eigenvalues -- 5.14689 5.28105 5.34943 5.38041 5.58097 Alpha virt. eigenvalues -- 5.65370 5.72513 6.08839 6.18976 6.81037 Alpha virt. eigenvalues -- 6.83433 6.84855 6.87301 7.06692 7.08398 Alpha virt. eigenvalues -- 7.22195 7.23191 7.28267 7.29838 23.89488 Alpha virt. eigenvalues -- 23.97665 24.02289 24.19545 35.58629 35.67972 Alpha virt. eigenvalues -- 50.02605 50.06860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351061 -0.116253 0.013513 -0.104793 0.020408 0.282485 2 C -0.116253 5.166942 0.340896 -0.035466 -0.003373 0.006786 3 N 0.013513 0.340896 6.411416 0.355364 -0.030635 -0.050331 4 C -0.104793 -0.035466 0.355364 4.535723 0.337942 0.435427 5 O 0.020408 -0.003373 -0.030635 0.337942 8.208199 -0.057250 6 N 0.282485 0.006786 -0.050331 0.435427 -0.057250 6.482554 7 H -0.065281 0.026728 0.003068 -0.041472 0.009491 0.396006 8 H 0.002263 -0.033386 0.381683 -0.039855 0.007265 0.009862 9 O 0.049712 0.308856 -0.051905 0.005332 0.000657 -0.000054 10 C 0.033641 0.039789 -0.012695 -0.022409 0.004078 -0.049034 11 H -0.017430 -0.013631 -0.000541 0.001482 0.000021 0.006425 12 H -0.053090 0.014853 -0.000497 -0.001788 0.000034 -0.003978 13 H -0.026340 -0.006909 0.000734 -0.002087 -0.000152 -0.001275 14 H 0.483016 -0.070957 0.007439 0.000634 0.001520 -0.069796 7 8 9 10 11 12 1 C -0.065281 0.002263 0.049712 0.033641 -0.017430 -0.053090 2 C 0.026728 -0.033386 0.308856 0.039789 -0.013631 0.014853 3 N 0.003068 0.381683 -0.051905 -0.012695 -0.000541 -0.000497 4 C -0.041472 -0.039855 0.005332 -0.022409 0.001482 -0.001788 5 O 0.009491 0.007265 0.000657 0.004078 0.000021 0.000034 6 N 0.396006 0.009862 -0.000054 -0.049034 0.006425 -0.003978 7 H 0.419437 0.000060 -0.000324 0.002273 -0.000167 0.001888 8 H 0.000060 0.393905 0.010355 0.003492 -0.000051 0.000036 9 O -0.000324 0.010355 8.186592 -0.040779 0.001324 -0.000172 10 C 0.002273 0.003492 -0.040779 5.292923 0.404880 0.414689 11 H -0.000167 -0.000051 0.001324 0.404880 0.514812 -0.026425 12 H 0.001888 0.000036 -0.000172 0.414689 -0.026425 0.567186 13 H 0.000204 -0.000102 0.000174 0.410319 -0.024445 -0.029350 14 H -0.003351 -0.000272 -0.005018 -0.050836 -0.002786 -0.006558 13 14 1 C -0.026340 0.483016 2 C -0.006909 -0.070957 3 N 0.000734 0.007439 4 C -0.002087 0.000634 5 O -0.000152 0.001520 6 N -0.001275 -0.069796 7 H 0.000204 -0.003351 8 H -0.000102 -0.000272 9 O 0.000174 -0.005018 10 C 0.410319 -0.050836 11 H -0.024445 -0.002786 12 H -0.029350 -0.006558 13 H 0.536204 0.006521 14 H 0.006521 0.592395 Mulliken charges: 1 1 C 0.147089 2 C 0.375126 3 N -0.367508 4 C 0.575966 5 O -0.498206 6 N -0.387826 7 H 0.251441 8 H 0.264744 9 O -0.464751 10 C -0.430332 11 H 0.156529 12 H 0.123173 13 H 0.136505 14 H 0.118050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265139 2 C 0.375126 3 N -0.102764 4 C 0.575966 5 O -0.498206 6 N -0.136385 9 O -0.464751 10 C -0.014125 APT charges: 1 1 C 0.244644 2 C 1.063784 3 N -0.808698 4 C 1.409132 5 O -0.887289 6 N -0.697184 7 H 0.212326 8 H 0.233029 9 O -0.794299 10 C 0.043166 11 H 0.017425 12 H -0.007589 13 H 0.004017 14 H -0.032462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212182 2 C 1.063784 3 N -0.575669 4 C 1.409132 5 O -0.887289 6 N -0.484859 9 O -0.794299 10 C 0.057018 Electronic spatial extent (au): = 893.0428 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4357 Y= -2.2903 Z= 0.8002 Tot= 2.8190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0576 YY= -43.6183 ZZ= -45.2251 XY= -7.5845 XZ= -0.6982 YZ= -2.6625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4240 YY= 6.0154 ZZ= 4.4086 XY= -7.5845 XZ= -0.6982 YZ= -2.6625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7713 YYY= -6.2698 ZZZ= 1.0716 XYY= -17.9345 XXY= -5.5177 XXZ= 2.0610 XZZ= -0.4489 YZZ= 0.6639 YYZ= 1.6002 XYZ= 2.1290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6699 YYYY= -347.3752 ZZZZ= -78.2795 XXXY= -17.2440 XXXZ= -5.7603 YYYX= -17.1334 YYYZ= -16.0425 ZZZX= 2.3021 ZZZY= -2.1070 XXYY= -181.1654 XXZZ= -126.2018 YYZZ= -74.8600 XXYZ= -4.2755 YYXZ= 0.3399 ZZXY= 1.8917 N-N= 3.774478875202D+02 E-N=-1.728392813939D+03 KE= 4.146248044107D+02 Exact polarizability: 85.790 0.768 68.776 2.214 -1.812 47.528 Approx polarizability: 124.186 6.252 96.971 5.426 -3.694 70.910 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 0.000035285 0.000234513 -0.000093749 2 6 -0.000094062 0.000070691 -0.000155683 3 7 -0.000177746 -0.000069622 0.000162322 4 6 0.000014042 -0.000201757 0.000042501 5 8 0.000001961 0.000297863 -0.000005592 6 7 0.000158701 -0.000154266 -0.000009489 7 1 0.000040708 -0.000027492 -0.000017865 8 1 -0.000013632 -0.000061492 -0.000123487 9 8 0.000130475 -0.000163038 0.000167281 10 6 -0.000070816 0.000051675 0.000028547 11 1 0.000004302 -0.000015727 -0.000005329 12 1 -0.000029583 0.000006808 0.000017301 13 1 -0.000006844 -0.000007912 0.000001275 14 1 0.000007208 0.000039755 -0.000008033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297863 RMS 0.000103717 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4844128494 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000003 -0.000035 -0.000090 Rot= 1.000000 0.000043 0.000008 -0.000006 Ang= 0.01 deg. 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) = -416.170225479 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55796342D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.77D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.01D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.57D-06 3.41D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.92D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12614 -19.11339 -14.37692 -14.36189 -10.32479 Alpha occ. eigenvalues -- -10.30690 -10.25085 -10.18950 -1.09386 -1.06799 Alpha occ. eigenvalues -- -0.99556 -0.92380 -0.79520 -0.69543 -0.66595 Alpha occ. eigenvalues -- -0.62792 -0.54501 -0.52606 -0.51360 -0.47497 Alpha occ. eigenvalues -- -0.46419 -0.45113 -0.42410 -0.42038 -0.40473 Alpha occ. eigenvalues -- -0.39878 -0.31034 -0.30818 -0.28801 -0.28201 Alpha virt. eigenvalues -- -0.03254 -0.00874 0.00960 0.01664 0.02334 Alpha virt. eigenvalues -- 0.03130 0.04728 0.05062 0.05735 0.06161 Alpha virt. eigenvalues -- 0.06955 0.08596 0.09119 0.09369 0.10333 Alpha virt. eigenvalues -- 0.11598 0.12237 0.13653 0.14238 0.14384 Alpha virt. eigenvalues -- 0.15653 0.16491 0.17094 0.17918 0.19440 Alpha virt. eigenvalues -- 0.20041 0.20910 0.21364 0.22872 0.23706 Alpha virt. eigenvalues -- 0.24513 0.26012 0.26098 0.26495 0.27391 Alpha virt. eigenvalues -- 0.28786 0.29706 0.30585 0.31157 0.31394 Alpha virt. eigenvalues -- 0.31978 0.32444 0.33545 0.35798 0.38225 Alpha virt. eigenvalues -- 0.39900 0.40573 0.43997 0.45514 0.46087 Alpha virt. eigenvalues -- 0.48578 0.51442 0.53040 0.55615 0.55891 Alpha virt. eigenvalues -- 0.57478 0.59418 0.60903 0.61254 0.63270 Alpha virt. eigenvalues -- 0.63932 0.65215 0.66309 0.67355 0.69781 Alpha virt. eigenvalues -- 0.71347 0.72181 0.72232 0.75624 0.77411 Alpha virt. eigenvalues -- 0.79102 0.80838 0.83162 0.83863 0.84985 Alpha virt. eigenvalues -- 0.86423 0.91568 0.93085 0.95093 0.96215 Alpha virt. eigenvalues -- 1.00280 1.01761 1.02261 1.06690 1.07182 Alpha virt. eigenvalues -- 1.10586 1.10794 1.11383 1.12500 1.14783 Alpha virt. eigenvalues -- 1.15488 1.15752 1.19157 1.22112 1.23548 Alpha virt. eigenvalues -- 1.24657 1.27235 1.30498 1.31519 1.34620 Alpha virt. eigenvalues -- 1.36597 1.37934 1.40424 1.42470 1.45897 Alpha virt. eigenvalues -- 1.47577 1.50704 1.53890 1.59681 1.61837 Alpha virt. eigenvalues -- 1.65443 1.66860 1.71189 1.73120 1.74033 Alpha virt. eigenvalues -- 1.76866 1.81626 1.84261 1.85486 1.87525 Alpha virt. eigenvalues -- 1.90019 1.91819 1.93308 1.97198 1.99493 Alpha virt. eigenvalues -- 2.04049 2.09639 2.13543 2.17895 2.21268 Alpha virt. eigenvalues -- 2.22970 2.25752 2.27875 2.34572 2.37280 Alpha virt. eigenvalues -- 2.41958 2.45055 2.45589 2.55587 2.58809 Alpha virt. eigenvalues -- 2.61739 2.63320 2.65884 2.68540 2.72586 Alpha virt. eigenvalues -- 2.76424 2.79278 2.82929 2.85357 2.89260 Alpha virt. eigenvalues -- 2.91541 2.93878 3.06643 3.14705 3.22221 Alpha virt. eigenvalues -- 3.26185 3.26765 3.30922 3.32560 3.33253 Alpha virt. eigenvalues -- 3.39336 3.41906 3.44003 3.47514 3.49315 Alpha virt. eigenvalues -- 3.50873 3.52226 3.53342 3.57919 3.59037 Alpha virt. eigenvalues -- 3.63165 3.64120 3.66826 3.71337 3.75096 Alpha virt. eigenvalues -- 3.83177 3.89100 3.91965 3.99125 4.10329 Alpha virt. eigenvalues -- 4.21128 4.22795 4.26993 4.44093 4.85038 Alpha virt. eigenvalues -- 4.93312 4.93575 4.96529 4.98608 5.02174 Alpha virt. eigenvalues -- 5.02887 5.06309 5.08117 5.09577 5.12052 Alpha virt. eigenvalues -- 5.14683 5.28200 5.34882 5.38021 5.58171 Alpha virt. eigenvalues -- 5.65237 5.72470 6.08845 6.18982 6.81042 Alpha virt. eigenvalues -- 6.83430 6.84891 6.87298 7.06708 7.08400 Alpha virt. eigenvalues -- 7.22199 7.23190 7.28262 7.29821 23.89545 Alpha virt. eigenvalues -- 23.97659 24.02340 24.19538 35.58621 35.67982 Alpha virt. eigenvalues -- 50.02622 50.06872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345500 -0.113858 0.012340 -0.103973 0.020578 0.283655 2 C -0.113858 5.165019 0.341661 -0.035599 -0.003568 0.006240 3 N 0.012340 0.341661 6.410948 0.355239 -0.030665 -0.050248 4 C -0.103973 -0.035599 0.355239 4.535652 0.337811 0.435545 5 O 0.020578 -0.003568 -0.030665 0.337811 8.208330 -0.057191 6 N 0.283655 0.006240 -0.050248 0.435545 -0.057191 6.481898 7 H -0.065183 0.026731 0.003091 -0.041456 0.009455 0.395937 8 H 0.002071 -0.033367 0.381932 -0.039838 0.007249 0.009894 9 O 0.049443 0.308708 -0.051657 0.005282 0.000668 -0.000075 10 C 0.036020 0.039743 -0.012843 -0.022858 0.004198 -0.049548 11 H -0.017874 -0.013427 -0.000553 0.001483 0.000021 0.006476 12 H -0.052957 0.014643 -0.000467 -0.001789 0.000034 -0.004034 13 H -0.026244 -0.006958 0.000781 -0.002120 -0.000155 -0.001285 14 H 0.483002 -0.071053 0.007373 0.000604 0.001518 -0.069615 7 8 9 10 11 12 1 C -0.065183 0.002071 0.049443 0.036020 -0.017874 -0.052957 2 C 0.026731 -0.033367 0.308708 0.039743 -0.013427 0.014643 3 N 0.003091 0.381932 -0.051657 -0.012843 -0.000553 -0.000467 4 C -0.041456 -0.039838 0.005282 -0.022858 0.001483 -0.001789 5 O 0.009455 0.007249 0.000668 0.004198 0.000021 0.000034 6 N 0.395937 0.009894 -0.000075 -0.049548 0.006476 -0.004034 7 H 0.419432 0.000059 -0.000336 0.002292 -0.000167 0.001904 8 H 0.000059 0.394195 0.010301 0.003536 -0.000051 0.000037 9 O -0.000336 0.010301 8.186791 -0.040672 0.001310 -0.000172 10 C 0.002292 0.003536 -0.040672 5.291836 0.405124 0.414712 11 H -0.000167 -0.000051 0.001310 0.405124 0.514763 -0.026408 12 H 0.001904 0.000037 -0.000172 0.414712 -0.026408 0.567365 13 H 0.000202 -0.000105 0.000164 0.410291 -0.024436 -0.029390 14 H -0.003346 -0.000286 -0.005055 -0.050802 -0.002786 -0.006581 13 14 1 C -0.026244 0.483002 2 C -0.006958 -0.071053 3 N 0.000781 0.007373 4 C -0.002120 0.000604 5 O -0.000155 0.001518 6 N -0.001285 -0.069615 7 H 0.000202 -0.003346 8 H -0.000105 -0.000286 9 O 0.000164 -0.005055 10 C 0.410291 -0.050802 11 H -0.024436 -0.002786 12 H -0.029390 -0.006581 13 H 0.536280 0.006524 14 H 0.006524 0.592331 Mulliken charges: 1 1 C 0.147480 2 C 0.375086 3 N -0.366933 4 C 0.576018 5 O -0.498282 6 N -0.387649 7 H 0.251384 8 H 0.264375 9 O -0.464698 10 C -0.431030 11 H 0.156525 12 H 0.123103 13 H 0.136450 14 H 0.118171 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265651 2 C 0.375086 3 N -0.102558 4 C 0.576018 5 O -0.498282 6 N -0.136265 9 O -0.464698 10 C -0.014951 APT charges: 1 1 C 0.244321 2 C 1.063927 3 N -0.808472 4 C 1.409022 5 O -0.887266 6 N -0.697296 7 H 0.212428 8 H 0.232959 9 O -0.794310 10 C 0.043396 11 H 0.017454 12 H -0.007643 13 H 0.003955 14 H -0.032474 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211846 2 C 1.063927 3 N -0.575513 4 C 1.409022 5 O -0.887266 6 N -0.484867 9 O -0.794310 10 C 0.057162 Electronic spatial extent (au): = 892.8617 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4334 Y= -2.3013 Z= 0.7783 Tot= 2.8208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0649 YY= -43.6305 ZZ= -45.2115 XY= -7.5711 XZ= -0.6747 YZ= -2.7001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4292 YY= 6.0051 ZZ= 4.4241 XY= -7.5711 XZ= -0.6747 YZ= -2.7001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7655 YYY= -6.3827 ZZZ= 1.0641 XYY= -17.9172 XXY= -5.5286 XXZ= 2.0391 XZZ= -0.4633 YZZ= 0.7093 YYZ= 1.5183 XYZ= 2.1643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5616 YYYY= -347.3452 ZZZZ= -78.2477 XXXY= -17.2177 XXXZ= -5.7723 YYYX= -16.9876 YYYZ= -16.2154 ZZZX= 2.2864 ZZZY= -2.1323 XXYY= -181.1986 XXZZ= -126.1723 YYZZ= -74.7781 XXYZ= -4.3196 YYXZ= 0.4323 ZZXY= 1.8579 N-N= 3.774844128494D+02 E-N=-1.728466822398D+03 KE= 4.146267082729D+02 Exact polarizability: 85.791 0.756 68.751 2.230 -1.815 47.528 Approx polarizability: 124.221 6.198 96.918 5.456 -3.684 70.910 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 -0.000034727 -0.000235960 0.000093728 2 6 0.000096472 -0.000070802 0.000156495 3 7 0.000163652 0.000100867 -0.000169565 4 6 -0.000015843 0.000200323 -0.000040863 5 8 -0.000000276 -0.000297832 0.000007301 6 7 -0.000158882 0.000152492 0.000010274 7 1 -0.000039607 0.000028688 0.000016380 8 1 0.000025509 0.000034392 0.000133737 9 8 -0.000131706 0.000161833 -0.000165987 10 6 0.000071201 -0.000051852 -0.000029939 11 1 -0.000004914 0.000015665 0.000003704 12 1 0.000029521 -0.000005858 -0.000019894 13 1 0.000006140 0.000009085 -0.000002422 14 1 -0.000006541 -0.000041040 0.000007051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297832 RMS 0.000104107 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5409053405 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000002 0.000011 -0.000008 Rot= 1.000000 -0.000001 -0.000005 0.000004 Ang= -0.00 deg. 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) = -416.170225057 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55571000D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 6.78D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.56D-06 2.96D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.15D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.34 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 -- -19.12607 -19.11324 -14.37693 -14.36170 -10.32463 Alpha occ. eigenvalues -- -10.30682 -10.25088 -10.18950 -1.09402 -1.06811 Alpha occ. eigenvalues -- -0.99558 -0.92389 -0.79506 -0.69540 -0.66599 Alpha occ. eigenvalues -- -0.62799 -0.54506 -0.52605 -0.51356 -0.47521 Alpha occ. eigenvalues -- -0.46414 -0.45108 -0.42406 -0.42041 -0.40473 Alpha occ. eigenvalues -- -0.39885 -0.31029 -0.30817 -0.28792 -0.28193 Alpha virt. eigenvalues -- -0.03249 -0.00873 0.00962 0.01664 0.02333 Alpha virt. eigenvalues -- 0.03129 0.04738 0.05066 0.05736 0.06162 Alpha virt. eigenvalues -- 0.06958 0.08595 0.09118 0.09371 0.10332 Alpha virt. eigenvalues -- 0.11592 0.12242 0.13649 0.14248 0.14392 Alpha virt. eigenvalues -- 0.15653 0.16490 0.17090 0.17922 0.19430 Alpha virt. eigenvalues -- 0.20050 0.20922 0.21376 0.22871 0.23715 Alpha virt. eigenvalues -- 0.24515 0.26035 0.26102 0.26507 0.27417 Alpha virt. eigenvalues -- 0.28801 0.29723 0.30589 0.31153 0.31411 Alpha virt. eigenvalues -- 0.31983 0.32452 0.33544 0.35826 0.38225 Alpha virt. eigenvalues -- 0.39909 0.40589 0.44019 0.45512 0.46106 Alpha virt. eigenvalues -- 0.48578 0.51456 0.52981 0.55624 0.55903 Alpha virt. eigenvalues -- 0.57483 0.59397 0.60900 0.61262 0.63268 Alpha virt. eigenvalues -- 0.63959 0.65227 0.66294 0.67347 0.69799 Alpha virt. eigenvalues -- 0.71325 0.72199 0.72248 0.75634 0.77428 Alpha virt. eigenvalues -- 0.79140 0.80833 0.83167 0.83849 0.84978 Alpha virt. eigenvalues -- 0.86422 0.91547 0.93107 0.95088 0.96221 Alpha virt. eigenvalues -- 1.00299 1.01800 1.02302 1.06698 1.07208 Alpha virt. eigenvalues -- 1.10633 1.10789 1.11407 1.12481 1.14804 Alpha virt. eigenvalues -- 1.15478 1.15757 1.19171 1.22090 1.23556 Alpha virt. eigenvalues -- 1.24652 1.27223 1.30480 1.31555 1.34615 Alpha virt. eigenvalues -- 1.36534 1.37953 1.40464 1.42485 1.45935 Alpha virt. eigenvalues -- 1.47534 1.50716 1.53948 1.59661 1.61841 Alpha virt. eigenvalues -- 1.65491 1.66888 1.71200 1.73163 1.74044 Alpha virt. eigenvalues -- 1.76899 1.81610 1.84269 1.85471 1.87521 Alpha virt. eigenvalues -- 1.90013 1.91849 1.93367 1.97183 1.99572 Alpha virt. eigenvalues -- 2.04126 2.09720 2.13581 2.17872 2.21316 Alpha virt. eigenvalues -- 2.23006 2.25714 2.27843 2.34572 2.37299 Alpha virt. eigenvalues -- 2.42002 2.45045 2.45528 2.55575 2.58809 Alpha virt. eigenvalues -- 2.61775 2.63319 2.65883 2.68568 2.72586 Alpha virt. eigenvalues -- 2.76425 2.79311 2.82930 2.85368 2.89243 Alpha virt. eigenvalues -- 2.91580 2.93903 3.06730 3.14747 3.22191 Alpha virt. eigenvalues -- 3.26205 3.26764 3.30953 3.32576 3.33226 Alpha virt. eigenvalues -- 3.39357 3.41918 3.44004 3.47533 3.49358 Alpha virt. eigenvalues -- 3.50800 3.52229 3.53383 3.57927 3.59089 Alpha virt. eigenvalues -- 3.63152 3.64161 3.66877 3.71287 3.75169 Alpha virt. eigenvalues -- 3.83184 3.89128 3.91908 3.99166 4.10380 Alpha virt. eigenvalues -- 4.21124 4.22798 4.27002 4.44003 4.85090 Alpha virt. eigenvalues -- 4.93306 4.93583 4.96553 4.98684 5.02206 Alpha virt. eigenvalues -- 5.02940 5.06336 5.08159 5.09552 5.12079 Alpha virt. eigenvalues -- 5.14767 5.28151 5.34880 5.38066 5.58244 Alpha virt. eigenvalues -- 5.65380 5.72527 6.08934 6.19036 6.81060 Alpha virt. eigenvalues -- 6.83448 6.84893 6.87314 7.06688 7.08442 Alpha virt. eigenvalues -- 7.22195 7.23206 7.28293 7.29851 23.89551 Alpha virt. eigenvalues -- 23.97681 24.02367 24.19639 35.58651 35.68001 Alpha virt. eigenvalues -- 50.02636 50.06915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347236 -0.113870 0.013139 -0.104191 0.020470 0.283634 2 C -0.113870 5.164958 0.341447 -0.035854 -0.003397 0.005752 3 N 0.013139 0.341447 6.410861 0.355344 -0.030779 -0.050121 4 C -0.104191 -0.035854 0.355344 4.535663 0.337689 0.435521 5 O 0.020470 -0.003397 -0.030779 0.337689 8.208791 -0.057221 6 N 0.283634 0.005752 -0.050121 0.435521 -0.057221 6.482237 7 H -0.065333 0.026830 0.003059 -0.041474 0.009470 0.395980 8 H 0.002125 -0.033319 0.381857 -0.039772 0.007262 0.009850 9 O 0.049376 0.308668 -0.051955 0.005384 0.000664 -0.000072 10 C 0.035440 0.039526 -0.012735 -0.022720 0.004136 -0.049513 11 H -0.017641 -0.013469 -0.000539 0.001478 0.000021 0.006445 12 H -0.052924 0.014679 -0.000476 -0.001789 0.000034 -0.004034 13 H -0.026348 -0.006905 0.000742 -0.002103 -0.000154 -0.001242 14 H 0.482779 -0.070940 0.007391 0.000624 0.001522 -0.069641 7 8 9 10 11 12 1 C -0.065333 0.002125 0.049376 0.035440 -0.017641 -0.052924 2 C 0.026830 -0.033319 0.308668 0.039526 -0.013469 0.014679 3 N 0.003059 0.381857 -0.051955 -0.012735 -0.000539 -0.000476 4 C -0.041474 -0.039772 0.005384 -0.022720 0.001478 -0.001789 5 O 0.009470 0.007262 0.000664 0.004136 0.000021 0.000034 6 N 0.395980 0.009850 -0.000072 -0.049513 0.006445 -0.004034 7 H 0.419492 0.000060 -0.000329 0.002272 -0.000166 0.001900 8 H 0.000060 0.393811 0.010312 0.003511 -0.000051 0.000036 9 O -0.000329 0.010312 8.187298 -0.040768 0.001288 -0.000168 10 C 0.002272 0.003511 -0.040768 5.291960 0.404974 0.414681 11 H -0.000166 -0.000051 0.001288 0.404974 0.514805 -0.026421 12 H 0.001900 0.000036 -0.000168 0.414681 -0.026421 0.567256 13 H 0.000202 -0.000104 0.000166 0.410313 -0.024439 -0.029369 14 H -0.003353 -0.000277 -0.005055 -0.050734 -0.002769 -0.006558 13 14 1 C -0.026348 0.482779 2 C -0.006905 -0.070940 3 N 0.000742 0.007391 4 C -0.002103 0.000624 5 O -0.000154 0.001522 6 N -0.001242 -0.069641 7 H 0.000202 -0.003353 8 H -0.000104 -0.000277 9 O 0.000166 -0.005055 10 C 0.410313 -0.050734 11 H -0.024439 -0.002769 12 H -0.029369 -0.006558 13 H 0.536250 0.006518 14 H 0.006518 0.592408 Mulliken charges: 1 1 C 0.146106 2 C 0.375895 3 N -0.367236 4 C 0.576199 5 O -0.498509 6 N -0.387574 7 H 0.251388 8 H 0.264696 9 O -0.464811 10 C -0.430345 11 H 0.156482 12 H 0.123153 13 H 0.136472 14 H 0.118083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264189 2 C 0.375895 3 N -0.102539 4 C 0.576199 5 O -0.498509 6 N -0.136186 9 O -0.464811 10 C -0.014237 APT charges: 1 1 C 0.244582 2 C 1.063699 3 N -0.808610 4 C 1.408979 5 O -0.887439 6 N -0.697151 7 H 0.212262 8 H 0.233447 9 O -0.794317 10 C 0.043307 11 H 0.017396 12 H -0.007604 13 H 0.003975 14 H -0.032525 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212057 2 C 1.063699 3 N -0.575163 4 C 1.408979 5 O -0.887439 6 N -0.484890 9 O -0.794317 10 C 0.057075 Electronic spatial extent (au): = 892.5841 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4352 Y= -2.2901 Z= 0.7891 Tot= 2.8155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0560 YY= -43.6148 ZZ= -45.2150 XY= -7.5820 XZ= -0.6847 YZ= -2.6798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4274 YY= 6.0138 ZZ= 4.4136 XY= -7.5820 XZ= -0.6847 YZ= -2.6798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7735 YYY= -6.2756 ZZZ= 1.0703 XYY= -17.9229 XXY= -5.5066 XXZ= 2.0472 XZZ= -0.4561 YZZ= 0.6911 YYZ= 1.5542 XYZ= 2.1460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.2027 YYYY= -347.1556 ZZZZ= -78.2736 XXXY= -17.0621 XXXZ= -5.7668 YYYX= -16.9226 YYYZ= -16.1251 ZZZX= 2.2966 ZZZY= -2.1212 XXYY= -181.0702 XXZZ= -126.1366 YYZZ= -74.7974 XXYZ= -4.2975 YYXZ= 0.3933 ZZXY= 1.9250 N-N= 3.775409053405D+02 E-N=-1.728584323607D+03 KE= 4.146311491062D+02 Exact polarizability: 85.761 0.744 68.739 2.222 -1.811 47.523 Approx polarizability: 124.136 6.192 96.894 5.439 -3.686 70.901 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 -0.000105507 0.000001389 -0.000104748 2 6 0.000349536 0.000201729 -0.000059438 3 7 0.000224798 -0.000206127 0.000089772 4 6 -0.000226720 -0.000212681 0.000049386 5 8 -0.000368331 -0.000097848 -0.000045329 6 7 -0.000277025 -0.000195551 0.000021608 7 1 -0.000001603 -0.000020108 0.000005450 8 1 0.000009331 -0.000020011 -0.000001961 9 8 0.000471209 0.000482983 0.000002167 10 6 -0.000064739 0.000045290 0.000034277 11 1 -0.000015338 0.000019329 0.000017750 12 1 0.000009183 0.000005328 0.000001149 13 1 0.000012134 0.000004661 -0.000002112 14 1 -0.000016929 -0.000008383 -0.000007971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482983 RMS 0.000163059 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3917076863 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000002 -0.000011 0.000008 Rot= 1.000000 0.000001 0.000005 -0.000004 Ang= 0.00 deg. 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) = -416.170225058 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55425914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.36D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.63D-06 3.67D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.61D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.38 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 -- -19.12632 -19.11349 -14.37693 -14.36191 -10.32489 Alpha occ. eigenvalues -- -10.30710 -10.25099 -10.18951 -1.09370 -1.06793 Alpha occ. eigenvalues -- -0.99546 -0.92363 -0.79526 -0.69532 -0.66594 Alpha occ. eigenvalues -- -0.62786 -0.54499 -0.52573 -0.51354 -0.47498 Alpha occ. eigenvalues -- -0.46424 -0.45121 -0.42404 -0.42036 -0.40471 Alpha occ. eigenvalues -- -0.39881 -0.31042 -0.30820 -0.28803 -0.28208 Alpha virt. eigenvalues -- -0.03264 -0.00879 0.00961 0.01662 0.02330 Alpha virt. eigenvalues -- 0.03119 0.04738 0.05062 0.05734 0.06161 Alpha virt. eigenvalues -- 0.06956 0.08595 0.09117 0.09368 0.10329 Alpha virt. eigenvalues -- 0.11592 0.12239 0.13646 0.14242 0.14383 Alpha virt. eigenvalues -- 0.15655 0.16477 0.17088 0.17909 0.19434 Alpha virt. eigenvalues -- 0.20044 0.20902 0.21349 0.22867 0.23696 Alpha virt. eigenvalues -- 0.24505 0.25980 0.26082 0.26494 0.27371 Alpha virt. eigenvalues -- 0.28791 0.29683 0.30583 0.31152 0.31403 Alpha virt. eigenvalues -- 0.31976 0.32454 0.33529 0.35794 0.38222 Alpha virt. eigenvalues -- 0.39887 0.40579 0.43985 0.45517 0.46094 Alpha virt. eigenvalues -- 0.48571 0.51426 0.52997 0.55586 0.55901 Alpha virt. eigenvalues -- 0.57461 0.59404 0.60898 0.61263 0.63260 Alpha virt. eigenvalues -- 0.63949 0.65235 0.66288 0.67352 0.69767 Alpha virt. eigenvalues -- 0.71315 0.72207 0.72214 0.75623 0.77423 Alpha virt. eigenvalues -- 0.79120 0.80828 0.83147 0.83843 0.84980 Alpha virt. eigenvalues -- 0.86426 0.91558 0.93090 0.95084 0.96172 Alpha virt. eigenvalues -- 1.00291 1.01752 1.02223 1.06683 1.07201 Alpha virt. eigenvalues -- 1.10623 1.10798 1.11392 1.12474 1.14806 Alpha virt. eigenvalues -- 1.15483 1.15731 1.19135 1.22074 1.23547 Alpha virt. eigenvalues -- 1.24635 1.27224 1.30458 1.31498 1.34608 Alpha virt. eigenvalues -- 1.36569 1.37928 1.40448 1.42457 1.45919 Alpha virt. eigenvalues -- 1.47517 1.50688 1.53863 1.59655 1.61821 Alpha virt. eigenvalues -- 1.65382 1.66867 1.71155 1.73115 1.73993 Alpha virt. eigenvalues -- 1.76837 1.81561 1.84290 1.85460 1.87474 Alpha virt. eigenvalues -- 1.89931 1.91816 1.93315 1.97156 1.99485 Alpha virt. eigenvalues -- 2.03990 2.09552 2.13548 2.17887 2.21239 Alpha virt. eigenvalues -- 2.23016 2.25689 2.27875 2.34564 2.37264 Alpha virt. eigenvalues -- 2.41995 2.45020 2.45565 2.55599 2.58747 Alpha virt. eigenvalues -- 2.61713 2.63307 2.65849 2.68502 2.72561 Alpha virt. eigenvalues -- 2.76409 2.79300 2.82868 2.85348 2.89193 Alpha virt. eigenvalues -- 2.91610 2.93868 3.06616 3.14703 3.22196 Alpha virt. eigenvalues -- 3.26156 3.26722 3.30874 3.32549 3.33225 Alpha virt. eigenvalues -- 3.39275 3.41908 3.44006 3.47509 3.49292 Alpha virt. eigenvalues -- 3.50903 3.52231 3.53273 3.57829 3.59033 Alpha virt. eigenvalues -- 3.63136 3.64152 3.66759 3.71344 3.75111 Alpha virt. eigenvalues -- 3.83124 3.89074 3.91939 3.99090 4.10253 Alpha virt. eigenvalues -- 4.21101 4.22805 4.26914 4.43994 4.85003 Alpha virt. eigenvalues -- 4.93286 4.93597 4.96504 4.98554 5.02168 Alpha virt. eigenvalues -- 5.02869 5.06295 5.08102 5.09506 5.12007 Alpha virt. eigenvalues -- 5.14605 5.28154 5.34950 5.37997 5.58030 Alpha virt. eigenvalues -- 5.65228 5.72461 6.08751 6.18923 6.81020 Alpha virt. eigenvalues -- 6.83415 6.84853 6.87286 7.06711 7.08356 Alpha virt. eigenvalues -- 7.22199 7.23175 7.28237 7.29809 23.89483 Alpha virt. eigenvalues -- 23.97644 24.02262 24.19447 35.58603 35.67954 Alpha virt. eigenvalues -- 50.02592 50.06817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349305 -0.116246 0.012720 -0.104575 0.020517 0.282513 2 C -0.116246 5.167000 0.341117 -0.035211 -0.003545 0.007272 3 N 0.012720 0.341117 6.411489 0.355259 -0.030520 -0.050456 4 C -0.104575 -0.035211 0.355259 4.535706 0.338063 0.435450 5 O 0.020517 -0.003545 -0.030520 0.338063 8.207736 -0.057221 6 N 0.282513 0.007272 -0.050456 0.435450 -0.057221 6.482212 7 H -0.065132 0.026629 0.003100 -0.041454 0.009476 0.395963 8 H 0.002209 -0.033435 0.381763 -0.039922 0.007253 0.009907 9 O 0.049775 0.308898 -0.051608 0.005229 0.000661 -0.000057 10 C 0.034243 0.040006 -0.012803 -0.022551 0.004141 -0.049074 11 H -0.017662 -0.013588 -0.000555 0.001487 0.000021 0.006456 12 H -0.053128 0.014816 -0.000488 -0.001788 0.000034 -0.003977 13 H -0.026235 -0.006962 0.000772 -0.002104 -0.000154 -0.001317 14 H 0.483245 -0.071070 0.007420 0.000614 0.001517 -0.069771 7 8 9 10 11 12 1 C -0.065132 0.002209 0.049775 0.034243 -0.017662 -0.053128 2 C 0.026629 -0.033435 0.308898 0.040006 -0.013588 0.014816 3 N 0.003100 0.381763 -0.051608 -0.012803 -0.000555 -0.000488 4 C -0.041454 -0.039922 0.005229 -0.022551 0.001487 -0.001788 5 O 0.009476 0.007253 0.000661 0.004141 0.000021 0.000034 6 N 0.395963 0.009907 -0.000057 -0.049074 0.006456 -0.003977 7 H 0.419378 0.000058 -0.000331 0.002292 -0.000167 0.001892 8 H 0.000058 0.394284 0.010345 0.003518 -0.000051 0.000037 9 O -0.000331 0.010345 8.186085 -0.040682 0.001345 -0.000176 10 C 0.002292 0.003518 -0.040682 5.292780 0.405028 0.414724 11 H -0.000167 -0.000051 0.001345 0.405028 0.514769 -0.026411 12 H 0.001892 0.000037 -0.000176 0.414724 -0.026411 0.567295 13 H 0.000204 -0.000104 0.000172 0.410295 -0.024442 -0.029370 14 H -0.003343 -0.000282 -0.005018 -0.050908 -0.002803 -0.006581 13 14 1 C -0.026235 0.483245 2 C -0.006962 -0.071070 3 N 0.000772 0.007420 4 C -0.002104 0.000614 5 O -0.000154 0.001517 6 N -0.001317 -0.069771 7 H 0.000204 -0.003343 8 H -0.000104 -0.000282 9 O 0.000172 -0.005018 10 C 0.410295 -0.050908 11 H -0.024442 -0.002803 12 H -0.029370 -0.006581 13 H 0.536235 0.006526 14 H 0.006526 0.592317 Mulliken charges: 1 1 C 0.148452 2 C 0.374318 3 N -0.367209 4 C 0.575795 5 O -0.497978 6 N -0.387901 7 H 0.251436 8 H 0.264420 9 O -0.464637 10 C -0.431010 11 H 0.156573 12 H 0.123123 13 H 0.136482 14 H 0.118138 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266589 2 C 0.374318 3 N -0.102790 4 C 0.575795 5 O -0.497978 6 N -0.136465 9 O -0.464637 10 C -0.014833 APT charges: 1 1 C 0.244385 2 C 1.064024 3 N -0.808577 4 C 1.409188 5 O -0.887121 6 N -0.697326 7 H 0.212492 8 H 0.232543 9 O -0.794299 10 C 0.043253 11 H 0.017482 12 H -0.007629 13 H 0.003997 14 H -0.032412 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211973 2 C 1.064024 3 N -0.576035 4 C 1.409188 5 O -0.887121 6 N -0.484834 9 O -0.794299 10 C 0.057104 Electronic spatial extent (au): = 893.3201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4340 Y= -2.3015 Z= 0.7894 Tot= 2.8242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0665 YY= -43.6339 ZZ= -45.2217 XY= -7.5738 XZ= -0.6882 YZ= -2.6828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4258 YY= 6.0068 ZZ= 4.4190 XY= -7.5738 XZ= -0.6882 YZ= -2.6828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7631 YYY= -6.3765 ZZZ= 1.0655 XYY= -17.9291 XXY= -5.5396 XXZ= 2.0528 XZZ= -0.4561 YZZ= 0.6820 YYZ= 1.5641 XYZ= 2.1474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.0287 YYYY= -347.5637 ZZZZ= -78.2535 XXXY= -17.4002 XXXZ= -5.7657 YYYX= -17.1990 YYYZ= -16.1335 ZZZX= 2.2919 ZZZY= -2.1179 XXYY= -181.2936 XXZZ= -126.2377 YYZZ= -74.8407 XXYZ= -4.2976 YYXZ= 0.3791 ZZXY= 1.8247 N-N= 3.773917076863D+02 E-N=-1.728275966603D+03 KE= 4.146204385047D+02 Exact polarizability: 85.821 0.780 68.787 2.222 -1.815 47.532 Approx polarizability: 124.270 6.258 96.994 5.443 -3.691 70.918 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 0.000106676 -0.000002273 0.000104381 2 6 -0.000349388 -0.000201123 0.000060610 3 7 -0.000223843 0.000208137 -0.000088402 4 6 0.000224203 0.000211064 -0.000048479 5 8 0.000368380 0.000097349 0.000047193 6 7 0.000275885 0.000194282 -0.000021720 7 1 0.000001955 0.000019946 -0.000006355 8 1 -0.000009434 0.000020086 0.000004689 9 8 -0.000469851 -0.000481969 -0.000001381 10 6 0.000064841 -0.000045079 -0.000035874 11 1 0.000014900 -0.000019261 -0.000019430 12 1 -0.000009230 -0.000005024 -0.000003571 13 1 -0.000012744 -0.000003423 0.000001024 14 1 0.000017649 0.000007288 0.000007315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481969 RMS 0.000162704 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5372276467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000036 0.000042 -0.000001 Rot= 1.000000 0.000003 0.000013 -0.000004 Ang= 0.00 deg. 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) = -416.170224737 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55440365D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.78D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.68D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.18D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.34 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 -- -19.12616 -19.11320 -14.37695 -14.36179 -10.32462 Alpha occ. eigenvalues -- -10.30692 -10.25085 -10.18942 -1.09399 -1.06806 Alpha occ. eigenvalues -- -0.99561 -0.92398 -0.79525 -0.69532 -0.66602 Alpha occ. eigenvalues -- -0.62804 -0.54512 -0.52612 -0.51369 -0.47510 Alpha occ. eigenvalues -- -0.46419 -0.45108 -0.42407 -0.42041 -0.40471 Alpha occ. eigenvalues -- -0.39879 -0.31030 -0.30819 -0.28794 -0.28198 Alpha virt. eigenvalues -- -0.03250 -0.00869 0.00959 0.01664 0.02336 Alpha virt. eigenvalues -- 0.03131 0.04734 0.05065 0.05735 0.06162 Alpha virt. eigenvalues -- 0.06960 0.08594 0.09118 0.09370 0.10336 Alpha virt. eigenvalues -- 0.11596 0.12241 0.13650 0.14257 0.14389 Alpha virt. eigenvalues -- 0.15664 0.16480 0.17090 0.17918 0.19434 Alpha virt. eigenvalues -- 0.20043 0.20910 0.21364 0.22883 0.23706 Alpha virt. eigenvalues -- 0.24510 0.26032 0.26093 0.26501 0.27405 Alpha virt. eigenvalues -- 0.28803 0.29703 0.30589 0.31171 0.31410 Alpha virt. eigenvalues -- 0.31987 0.32455 0.33543 0.35822 0.38229 Alpha virt. eigenvalues -- 0.39901 0.40596 0.44027 0.45510 0.46092 Alpha virt. eigenvalues -- 0.48590 0.51443 0.53019 0.55602 0.55899 Alpha virt. eigenvalues -- 0.57483 0.59418 0.60902 0.61273 0.63266 Alpha virt. eigenvalues -- 0.63954 0.65245 0.66308 0.67360 0.69783 Alpha virt. eigenvalues -- 0.71329 0.72201 0.72236 0.75629 0.77426 Alpha virt. eigenvalues -- 0.79124 0.80839 0.83157 0.83864 0.84979 Alpha virt. eigenvalues -- 0.86409 0.91552 0.93099 0.95096 0.96251 Alpha virt. eigenvalues -- 1.00301 1.01789 1.02257 1.06697 1.07206 Alpha virt. eigenvalues -- 1.10619 1.10795 1.11396 1.12497 1.14794 Alpha virt. eigenvalues -- 1.15502 1.15752 1.19168 1.22108 1.23570 Alpha virt. eigenvalues -- 1.24645 1.27249 1.30494 1.31545 1.34642 Alpha virt. eigenvalues -- 1.36574 1.37969 1.40468 1.42466 1.45917 Alpha virt. eigenvalues -- 1.47542 1.50719 1.53895 1.59661 1.61831 Alpha virt. eigenvalues -- 1.65467 1.66904 1.71191 1.73165 1.74035 Alpha virt. eigenvalues -- 1.76891 1.81582 1.84300 1.85506 1.87517 Alpha virt. eigenvalues -- 1.89995 1.91843 1.93338 1.97197 1.99598 Alpha virt. eigenvalues -- 2.04045 2.09707 2.13579 2.17917 2.21311 Alpha virt. eigenvalues -- 2.23025 2.25710 2.27892 2.34571 2.37284 Alpha virt. eigenvalues -- 2.41974 2.45035 2.45577 2.55588 2.58797 Alpha virt. eigenvalues -- 2.61777 2.63339 2.65881 2.68539 2.72577 Alpha virt. eigenvalues -- 2.76434 2.79319 2.82921 2.85376 2.89251 Alpha virt. eigenvalues -- 2.91628 2.93909 3.06725 3.14796 3.22240 Alpha virt. eigenvalues -- 3.26169 3.26768 3.30935 3.32593 3.33244 Alpha virt. eigenvalues -- 3.39343 3.41904 3.44004 3.47557 3.49350 Alpha virt. eigenvalues -- 3.50874 3.52253 3.53380 3.57874 3.59074 Alpha virt. eigenvalues -- 3.63167 3.64233 3.66876 3.71406 3.75164 Alpha virt. eigenvalues -- 3.83175 3.89110 3.91935 3.99144 4.10337 Alpha virt. eigenvalues -- 4.21119 4.22833 4.26937 4.44118 4.85083 Alpha virt. eigenvalues -- 4.93297 4.93576 4.96543 4.98646 5.02198 Alpha virt. eigenvalues -- 5.02918 5.06356 5.08139 5.09532 5.12088 Alpha virt. eigenvalues -- 5.14677 5.28238 5.34910 5.38093 5.58206 Alpha virt. eigenvalues -- 5.65414 5.72502 6.08898 6.19041 6.81050 Alpha virt. eigenvalues -- 6.83449 6.84877 6.87319 7.06705 7.08420 Alpha virt. eigenvalues -- 7.22202 7.23202 7.28279 7.29865 23.89587 Alpha virt. eigenvalues -- 23.97692 24.02365 24.19612 35.58638 35.68006 Alpha virt. eigenvalues -- 50.02629 50.06908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351308 -0.116654 0.012911 -0.104460 0.020572 0.282327 2 C -0.116654 5.167238 0.341202 -0.035771 -0.003458 0.007194 3 N 0.012911 0.341202 6.410801 0.355374 -0.030713 -0.050159 4 C -0.104460 -0.035771 0.355374 4.535917 0.337535 0.435519 5 O 0.020572 -0.003458 -0.030713 0.337535 8.209038 -0.057359 6 N 0.282327 0.007194 -0.050159 0.435519 -0.057359 6.482097 7 H -0.065302 0.026706 0.003053 -0.041426 0.009480 0.396061 8 H 0.002129 -0.033310 0.381859 -0.039844 0.007237 0.009864 9 O 0.049776 0.308472 -0.051791 0.005337 0.000664 -0.000082 10 C 0.033706 0.040199 -0.012852 -0.022584 0.004165 -0.049070 11 H -0.017625 -0.013681 -0.000556 0.001489 0.000021 0.006442 12 H -0.053313 0.014846 -0.000483 -0.001783 0.000034 -0.003955 13 H -0.026263 -0.006920 0.000758 -0.002113 -0.000154 -0.001288 14 H 0.483296 -0.071138 0.007367 0.000642 0.001523 -0.069884 7 8 9 10 11 12 1 C -0.065302 0.002129 0.049776 0.033706 -0.017625 -0.053313 2 C 0.026706 -0.033310 0.308472 0.040199 -0.013681 0.014846 3 N 0.003053 0.381859 -0.051791 -0.012852 -0.000556 -0.000483 4 C -0.041426 -0.039844 0.005337 -0.022584 0.001489 -0.001783 5 O 0.009480 0.007237 0.000664 0.004165 0.000021 0.000034 6 N 0.396061 0.009864 -0.000082 -0.049070 0.006442 -0.003955 7 H 0.419217 0.000061 -0.000331 0.002333 -0.000167 0.001897 8 H 0.000061 0.394002 0.010328 0.003508 -0.000051 0.000037 9 O -0.000331 0.010328 8.187058 -0.040713 0.001359 -0.000177 10 C 0.002333 0.003508 -0.040713 5.293024 0.405083 0.414835 11 H -0.000167 -0.000051 0.001359 0.405083 0.514774 -0.026401 12 H 0.001897 0.000037 -0.000177 0.414835 -0.026401 0.567298 13 H 0.000202 -0.000104 0.000180 0.410238 -0.024453 -0.029369 14 H -0.003336 -0.000282 -0.005032 -0.050871 -0.002825 -0.006568 13 14 1 C -0.026263 0.483296 2 C -0.006920 -0.071138 3 N 0.000758 0.007367 4 C -0.002113 0.000642 5 O -0.000154 0.001523 6 N -0.001288 -0.069884 7 H 0.000202 -0.003336 8 H -0.000104 -0.000282 9 O 0.000180 -0.005032 10 C 0.410238 -0.050871 11 H -0.024453 -0.002825 12 H -0.029369 -0.006568 13 H 0.536355 0.006536 14 H 0.006536 0.592501 Mulliken charges: 1 1 C 0.147592 2 C 0.375075 3 N -0.366771 4 C 0.576168 5 O -0.498584 6 N -0.387706 7 H 0.251553 8 H 0.264565 9 O -0.465048 10 C -0.431002 11 H 0.156591 12 H 0.123103 13 H 0.136395 14 H 0.118070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265662 2 C 0.375075 3 N -0.102206 4 C 0.576168 5 O -0.498584 6 N -0.136153 9 O -0.465048 10 C -0.014914 APT charges: 1 1 C 0.244648 2 C 1.063952 3 N -0.808391 4 C 1.408840 5 O -0.887498 6 N -0.697285 7 H 0.212745 8 H 0.233129 9 O -0.794459 10 C 0.043168 11 H 0.017482 12 H -0.007615 13 H 0.003939 14 H -0.032655 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211993 2 C 1.063952 3 N -0.575262 4 C 1.408840 5 O -0.887498 6 N -0.484540 9 O -0.794459 10 C 0.056974 Electronic spatial extent (au): = 892.5992 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4314 Y= -2.2964 Z= 0.7847 Tot= 2.8175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0647 YY= -43.6198 ZZ= -45.2168 XY= -7.5724 XZ= -0.6873 YZ= -2.6874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4309 YY= 6.0140 ZZ= 4.4169 XY= -7.5724 XZ= -0.6873 YZ= -2.6874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7326 YYY= -6.3467 ZZZ= 1.0631 XYY= -17.9445 XXY= -5.5221 XXZ= 2.0548 XZZ= -0.4619 YZZ= 0.6917 YYZ= 1.5486 XYZ= 2.1503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.1678 YYYY= -347.3529 ZZZZ= -78.2242 XXXY= -17.2540 XXXZ= -5.7221 YYYX= -17.0957 YYYZ= -16.1319 ZZZX= 2.3055 ZZZY= -2.1009 XXYY= -181.0975 XXZZ= -126.1076 YYZZ= -74.8141 XXYZ= -4.3015 YYXZ= 0.3939 ZZXY= 1.8553 N-N= 3.775372276467D+02 E-N=-1.728575794108D+03 KE= 4.146311977443D+02 Exact polarizability: 85.739 0.772 68.758 2.223 -1.812 47.518 Approx polarizability: 124.099 6.243 96.946 5.443 -3.681 70.895 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 0.000365893 0.000183950 0.000221052 2 6 -0.000012326 0.000066610 0.000423514 3 7 -0.000144744 -0.000146684 -0.000154108 4 6 -0.000332922 -0.000051061 -0.000065976 5 8 -0.000582645 0.000115760 -0.000066539 6 7 0.000218220 0.000170214 -0.000109550 7 1 0.000041782 0.000010020 0.000012932 8 1 -0.000007410 0.000000064 0.000025573 9 8 0.000158187 -0.000129968 -0.000128347 10 6 0.000257407 -0.000123199 -0.000120289 11 1 0.000045419 -0.000048506 -0.000053008 12 1 -0.000013273 -0.000010862 -0.000001935 13 1 -0.000019406 -0.000017143 -0.000000104 14 1 0.000025819 -0.000019193 0.000016787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582645 RMS 0.000168817 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3952898241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000036 -0.000042 0.000001 Rot= 1.000000 -0.000003 -0.000013 0.000004 Ang= -0.00 deg. 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) = -416.170224748 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55548453D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.73D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 8.01D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.61D-06 3.40D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.38 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 -- -19.12623 -19.11353 -14.37691 -14.36182 -10.32490 Alpha occ. eigenvalues -- -10.30700 -10.25103 -10.18959 -1.09373 -1.06798 Alpha occ. eigenvalues -- -0.99544 -0.92354 -0.79508 -0.69539 -0.66591 Alpha occ. eigenvalues -- -0.62781 -0.54493 -0.52565 -0.51341 -0.47508 Alpha occ. eigenvalues -- -0.46419 -0.45121 -0.42404 -0.42037 -0.40473 Alpha occ. eigenvalues -- -0.39887 -0.31041 -0.30818 -0.28801 -0.28203 Alpha virt. eigenvalues -- -0.03263 -0.00882 0.00964 0.01662 0.02327 Alpha virt. eigenvalues -- 0.03117 0.04742 0.05063 0.05735 0.06161 Alpha virt. eigenvalues -- 0.06955 0.08596 0.09118 0.09370 0.10326 Alpha virt. eigenvalues -- 0.11588 0.12240 0.13646 0.14233 0.14386 Alpha virt. eigenvalues -- 0.15645 0.16487 0.17088 0.17914 0.19430 Alpha virt. eigenvalues -- 0.20051 0.20914 0.21361 0.22855 0.23706 Alpha virt. eigenvalues -- 0.24510 0.25990 0.26084 0.26499 0.27383 Alpha virt. eigenvalues -- 0.28789 0.29704 0.30583 0.31132 0.31404 Alpha virt. eigenvalues -- 0.31972 0.32451 0.33531 0.35798 0.38217 Alpha virt. eigenvalues -- 0.39895 0.40572 0.43978 0.45519 0.46108 Alpha virt. eigenvalues -- 0.48559 0.51439 0.52959 0.55609 0.55905 Alpha virt. eigenvalues -- 0.57462 0.59384 0.60897 0.61251 0.63262 Alpha virt. eigenvalues -- 0.63954 0.65217 0.66274 0.67340 0.69782 Alpha virt. eigenvalues -- 0.71311 0.72199 0.72232 0.75628 0.77425 Alpha virt. eigenvalues -- 0.79135 0.80821 0.83156 0.83829 0.84979 Alpha virt. eigenvalues -- 0.86439 0.91553 0.93098 0.95075 0.96141 Alpha virt. eigenvalues -- 1.00290 1.01765 1.02267 1.06684 1.07202 Alpha virt. eigenvalues -- 1.10638 1.10792 1.11403 1.12458 1.14816 Alpha virt. eigenvalues -- 1.15460 1.15736 1.19137 1.22055 1.23534 Alpha virt. eigenvalues -- 1.24642 1.27197 1.30443 1.31508 1.34580 Alpha virt. eigenvalues -- 1.36529 1.37913 1.40444 1.42477 1.45937 Alpha virt. eigenvalues -- 1.47509 1.50686 1.53916 1.59655 1.61831 Alpha virt. eigenvalues -- 1.65405 1.66851 1.71164 1.73113 1.74001 Alpha virt. eigenvalues -- 1.76845 1.81589 1.84258 1.85425 1.87477 Alpha virt. eigenvalues -- 1.89949 1.91822 1.93345 1.97141 1.99461 Alpha virt. eigenvalues -- 2.04071 2.09563 2.13550 2.17842 2.21243 Alpha virt. eigenvalues -- 2.22996 2.25694 2.27826 2.34564 2.37278 Alpha virt. eigenvalues -- 2.42022 2.45030 2.45516 2.55587 2.58758 Alpha virt. eigenvalues -- 2.61711 2.63288 2.65851 2.68531 2.72570 Alpha virt. eigenvalues -- 2.76401 2.79291 2.82877 2.85339 2.89185 Alpha virt. eigenvalues -- 2.91564 2.93862 3.06620 3.14653 3.22148 Alpha virt. eigenvalues -- 3.26191 3.26720 3.30891 3.32533 3.33207 Alpha virt. eigenvalues -- 3.39289 3.41923 3.44006 3.47484 3.49301 Alpha virt. eigenvalues -- 3.50829 3.52207 3.53277 3.57882 3.59048 Alpha virt. eigenvalues -- 3.63121 3.64081 3.66760 3.71224 3.75116 Alpha virt. eigenvalues -- 3.83132 3.89093 3.91910 3.99112 4.10296 Alpha virt. eigenvalues -- 4.21106 4.22768 4.26979 4.43879 4.85010 Alpha virt. eigenvalues -- 4.93295 4.93605 4.96513 4.98592 5.02176 Alpha virt. eigenvalues -- 5.02891 5.06275 5.08122 5.09526 5.11999 Alpha virt. eigenvalues -- 5.14694 5.28067 5.34919 5.37970 5.58067 Alpha virt. eigenvalues -- 5.65193 5.72485 6.08787 6.18918 6.81030 Alpha virt. eigenvalues -- 6.83414 6.84869 6.87281 7.06695 7.08378 Alpha virt. eigenvalues -- 7.22192 7.23180 7.28251 7.29794 23.89447 Alpha virt. eigenvalues -- 23.97633 24.02265 24.19474 35.58615 35.67948 Alpha virt. eigenvalues -- 50.02598 50.06824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345252 -0.113463 0.012950 -0.104308 0.020415 0.283816 2 C -0.113463 5.164709 0.341363 -0.035293 -0.003484 0.005830 3 N 0.012950 0.341363 6.411544 0.355229 -0.030585 -0.050417 4 C -0.104308 -0.035293 0.355229 4.535456 0.338217 0.435453 5 O 0.020415 -0.003484 -0.030585 0.338217 8.207491 -0.057085 6 N 0.283816 0.005830 -0.050417 0.435453 -0.057085 6.482357 7 H -0.065161 0.026752 0.003107 -0.041502 0.009467 0.395882 8 H 0.002206 -0.033445 0.381761 -0.039851 0.007278 0.009894 9 O 0.049373 0.309100 -0.051771 0.005276 0.000661 -0.000046 10 C 0.035966 0.039336 -0.012687 -0.022684 0.004112 -0.049516 11 H -0.017678 -0.013376 -0.000539 0.001476 0.000021 0.006459 12 H -0.052740 0.014649 -0.000481 -0.001794 0.000035 -0.004056 13 H -0.026320 -0.006947 0.000757 -0.002094 -0.000153 -0.001272 14 H 0.482730 -0.070874 0.007443 0.000596 0.001515 -0.069528 7 8 9 10 11 12 1 C -0.065161 0.002206 0.049373 0.035966 -0.017678 -0.052740 2 C 0.026752 -0.033445 0.309100 0.039336 -0.013376 0.014649 3 N 0.003107 0.381761 -0.051771 -0.012687 -0.000539 -0.000481 4 C -0.041502 -0.039851 0.005276 -0.022684 0.001476 -0.001794 5 O 0.009467 0.007278 0.000661 0.004112 0.000021 0.000035 6 N 0.395882 0.009894 -0.000046 -0.049516 0.006459 -0.004056 7 H 0.419654 0.000057 -0.000329 0.002231 -0.000167 0.001895 8 H 0.000057 0.394094 0.010328 0.003520 -0.000050 0.000036 9 O -0.000329 0.010328 8.186319 -0.040737 0.001275 -0.000167 10 C 0.002231 0.003520 -0.040737 5.291724 0.404920 0.414570 11 H -0.000167 -0.000050 0.001275 0.404920 0.514801 -0.026431 12 H 0.001895 0.000036 -0.000167 0.414570 -0.026431 0.567253 13 H 0.000204 -0.000103 0.000158 0.410371 -0.024428 -0.029370 14 H -0.003361 -0.000276 -0.005041 -0.050771 -0.002747 -0.006571 13 14 1 C -0.026320 0.482730 2 C -0.006947 -0.070874 3 N 0.000757 0.007443 4 C -0.002094 0.000596 5 O -0.000153 0.001515 6 N -0.001272 -0.069528 7 H 0.000204 -0.003361 8 H -0.000103 -0.000276 9 O 0.000158 -0.005041 10 C 0.410371 -0.050771 11 H -0.024428 -0.002747 12 H -0.029370 -0.006571 13 H 0.536130 0.006509 14 H 0.006509 0.592224 Mulliken charges: 1 1 C 0.146962 2 C 0.375142 3 N -0.367672 4 C 0.575823 5 O -0.497903 6 N -0.387769 7 H 0.251272 8 H 0.264551 9 O -0.464400 10 C -0.430355 11 H 0.156465 12 H 0.123173 13 H 0.136559 14 H 0.118152 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265114 2 C 0.375142 3 N -0.103121 4 C 0.575823 5 O -0.497903 6 N -0.136497 9 O -0.464400 10 C -0.014158 APT charges: 1 1 C 0.244319 2 C 1.063767 3 N -0.808793 4 C 1.409323 5 O -0.887061 6 N -0.697195 7 H 0.212010 8 H 0.232860 9 O -0.794155 10 C 0.043395 11 H 0.017397 12 H -0.007617 13 H 0.004032 14 H -0.032282 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212037 2 C 1.063767 3 N -0.575933 4 C 1.409323 5 O -0.887061 6 N -0.485185 9 O -0.794155 10 C 0.057207 Electronic spatial extent (au): = 893.3051 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4377 Y= -2.2952 Z= 0.7938 Tot= 2.8222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0578 YY= -43.6289 ZZ= -45.2198 XY= -7.5834 XZ= -0.6856 YZ= -2.6753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4223 YY= 6.0066 ZZ= 4.4157 XY= -7.5834 XZ= -0.6856 YZ= -2.6753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8039 YYY= -6.3055 ZZZ= 1.0728 XYY= -17.9075 XXY= -5.5241 XXZ= 2.0453 XZZ= -0.4502 YZZ= 0.6814 YYZ= 1.5697 XYZ= 2.1432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.0635 YYYY= -347.3665 ZZZZ= -78.3030 XXXY= -17.2081 XXXZ= -5.8105 YYYX= -17.0256 YYYZ= -16.1267 ZZZX= 2.2830 ZZZY= -2.1383 XXYY= -181.2661 XXZZ= -126.2667 YYZZ= -74.8241 XXYZ= -4.2935 YYXZ= 0.3785 ZZXY= 1.8944 N-N= 3.773952898241D+02 E-N=-1.728284295140D+03 KE= 4.146203727640D+02 Exact polarizability: 85.842 0.752 68.768 2.221 -1.814 47.538 Approx polarizability: 124.308 6.207 96.942 5.439 -3.697 70.924 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 -0.000364434 -0.000184419 -0.000220631 2 6 0.000014193 -0.000065053 -0.000422619 3 7 0.000143596 0.000147873 0.000155583 4 6 0.000332031 0.000051888 0.000067103 5 8 0.000581457 -0.000115445 0.000067929 6 7 -0.000218416 -0.000172411 0.000109792 7 1 -0.000041268 -0.000009648 -0.000014107 8 1 0.000007554 -0.000000806 -0.000022659 9 8 -0.000159403 0.000128661 0.000129213 10 6 -0.000255245 0.000123137 0.000117952 11 1 -0.000047184 0.000047813 0.000051046 12 1 0.000013298 0.000011781 -0.000000460 13 1 0.000019005 0.000018478 -0.000000262 14 1 -0.000025182 0.000018149 -0.000017881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581457 RMS 0.000168542 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4328433022 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.61D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000020 -0.000063 -0.000001 Rot= 1.000000 0.000001 0.000007 -0.000002 Ang= 0.00 deg. 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) = -416.170224104 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55295066D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.89D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.56D-06 3.32D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.68D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.94D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.61D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12624 -19.11325 -14.37698 -14.36185 -10.32468 Alpha occ. eigenvalues -- -10.30707 -10.25096 -10.18950 -1.09384 -1.06800 Alpha occ. eigenvalues -- -0.99547 -0.92387 -0.79499 -0.69527 -0.66591 Alpha occ. eigenvalues -- -0.62801 -0.54494 -0.52597 -0.51350 -0.47512 Alpha occ. eigenvalues -- -0.46420 -0.45108 -0.42397 -0.42034 -0.40473 Alpha occ. eigenvalues -- -0.39880 -0.31031 -0.30817 -0.28797 -0.28197 Alpha virt. eigenvalues -- -0.03246 -0.00887 0.00964 0.01665 0.02328 Alpha virt. eigenvalues -- 0.03128 0.04739 0.05067 0.05735 0.06162 Alpha virt. eigenvalues -- 0.06956 0.08597 0.09118 0.09371 0.10335 Alpha virt. eigenvalues -- 0.11587 0.12238 0.13645 0.14245 0.14390 Alpha virt. eigenvalues -- 0.15657 0.16478 0.17087 0.17916 0.19431 Alpha virt. eigenvalues -- 0.20038 0.20905 0.21361 0.22863 0.23709 Alpha virt. eigenvalues -- 0.24509 0.26010 0.26090 0.26500 0.27389 Alpha virt. eigenvalues -- 0.28792 0.29696 0.30589 0.31145 0.31403 Alpha virt. eigenvalues -- 0.31978 0.32454 0.33530 0.35801 0.38225 Alpha virt. eigenvalues -- 0.39908 0.40591 0.43991 0.45517 0.46110 Alpha virt. eigenvalues -- 0.48588 0.51443 0.52960 0.55591 0.55904 Alpha virt. eigenvalues -- 0.57464 0.59391 0.60889 0.61272 0.63267 Alpha virt. eigenvalues -- 0.63955 0.65221 0.66300 0.67341 0.69775 Alpha virt. eigenvalues -- 0.71328 0.72204 0.72228 0.75622 0.77406 Alpha virt. eigenvalues -- 0.79135 0.80827 0.83153 0.83822 0.84984 Alpha virt. eigenvalues -- 0.86436 0.91549 0.93110 0.95060 0.96157 Alpha virt. eigenvalues -- 1.00283 1.01782 1.02292 1.06663 1.07205 Alpha virt. eigenvalues -- 1.10634 1.10786 1.11411 1.12465 1.14815 Alpha virt. eigenvalues -- 1.15472 1.15759 1.19122 1.22081 1.23545 Alpha virt. eigenvalues -- 1.24630 1.27203 1.30480 1.31547 1.34593 Alpha virt. eigenvalues -- 1.36538 1.37951 1.40444 1.42487 1.45915 Alpha virt. eigenvalues -- 1.47531 1.50694 1.53898 1.59662 1.61799 Alpha virt. eigenvalues -- 1.65416 1.66898 1.71180 1.73139 1.73988 Alpha virt. eigenvalues -- 1.76892 1.81549 1.84259 1.85456 1.87442 Alpha virt. eigenvalues -- 1.89993 1.91795 1.93317 1.97129 1.99520 Alpha virt. eigenvalues -- 2.04128 2.09588 2.13592 2.17841 2.21302 Alpha virt. eigenvalues -- 2.22985 2.25693 2.27826 2.34561 2.37293 Alpha virt. eigenvalues -- 2.41993 2.45018 2.45537 2.55553 2.58779 Alpha virt. eigenvalues -- 2.61675 2.63338 2.65827 2.68543 2.72567 Alpha virt. eigenvalues -- 2.76434 2.79299 2.82891 2.85302 2.89213 Alpha virt. eigenvalues -- 2.91643 2.93869 3.06659 3.14676 3.22170 Alpha virt. eigenvalues -- 3.26146 3.26735 3.30941 3.32552 3.33233 Alpha virt. eigenvalues -- 3.39319 3.41916 3.44020 3.47525 3.49323 Alpha virt. eigenvalues -- 3.50843 3.52224 3.53329 3.57867 3.59047 Alpha virt. eigenvalues -- 3.63085 3.64224 3.66837 3.71365 3.75098 Alpha virt. eigenvalues -- 3.83125 3.89088 3.91962 3.99042 4.10337 Alpha virt. eigenvalues -- 4.21090 4.22800 4.26846 4.43880 4.85019 Alpha virt. eigenvalues -- 4.93264 4.93570 4.96511 4.98612 5.02177 Alpha virt. eigenvalues -- 5.02916 5.06335 5.08117 5.09518 5.12033 Alpha virt. eigenvalues -- 5.14685 5.28168 5.34859 5.38015 5.58191 Alpha virt. eigenvalues -- 5.65306 5.72451 6.08849 6.18951 6.81035 Alpha virt. eigenvalues -- 6.83437 6.84867 6.87309 7.06684 7.08399 Alpha virt. eigenvalues -- 7.22194 7.23189 7.28243 7.29846 23.89460 Alpha virt. eigenvalues -- 23.97680 24.02266 24.19543 35.58603 35.67976 Alpha virt. eigenvalues -- 50.02605 50.06872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345739 -0.113552 0.012697 -0.104595 0.020615 0.282954 2 C -0.113552 5.164401 0.341341 -0.035458 -0.003513 0.006821 3 N 0.012697 0.341341 6.411328 0.355111 -0.030727 -0.050090 4 C -0.104595 -0.035458 0.355111 4.535947 0.337762 0.435651 5 O 0.020615 -0.003513 -0.030727 0.337762 8.208726 -0.057304 6 N 0.282954 0.006821 -0.050090 0.435651 -0.057304 6.481978 7 H -0.065059 0.026628 0.003067 -0.041472 0.009481 0.395905 8 H 0.002200 -0.033319 0.381734 -0.039859 0.007272 0.009837 9 O 0.049068 0.309376 -0.051694 0.005265 0.000657 -0.000003 10 C 0.035477 0.039578 -0.012731 -0.022776 0.004111 -0.049268 11 H -0.017682 -0.013467 -0.000545 0.001482 0.000021 0.006446 12 H -0.053054 0.014745 -0.000483 -0.001794 0.000034 -0.003996 13 H -0.026192 -0.006911 0.000760 -0.002082 -0.000153 -0.001239 14 H 0.483247 -0.070881 0.007441 0.000603 0.001517 -0.069823 7 8 9 10 11 12 1 C -0.065059 0.002200 0.049068 0.035477 -0.017682 -0.053054 2 C 0.026628 -0.033319 0.309376 0.039578 -0.013467 0.014745 3 N 0.003067 0.381734 -0.051694 -0.012731 -0.000545 -0.000483 4 C -0.041472 -0.039859 0.005265 -0.022776 0.001482 -0.001794 5 O 0.009481 0.007272 0.000657 0.004111 0.000021 0.000034 6 N 0.395905 0.009837 -0.000003 -0.049268 0.006446 -0.003996 7 H 0.419325 0.000061 -0.000333 0.002296 -0.000167 0.001893 8 H 0.000061 0.393976 0.010322 0.003527 -0.000051 0.000036 9 O -0.000333 0.010322 8.186261 -0.040723 0.001302 -0.000168 10 C 0.002296 0.003527 -0.040723 5.292481 0.404977 0.414712 11 H -0.000167 -0.000051 0.001302 0.404977 0.514820 -0.026435 12 H 0.001893 0.000036 -0.000168 0.414712 -0.026435 0.567371 13 H 0.000201 -0.000103 0.000161 0.410196 -0.024432 -0.029382 14 H -0.003362 -0.000277 -0.005058 -0.051098 -0.002793 -0.006601 13 14 1 C -0.026192 0.483247 2 C -0.006911 -0.070881 3 N 0.000760 0.007441 4 C -0.002082 0.000603 5 O -0.000153 0.001517 6 N -0.001239 -0.069823 7 H 0.000201 -0.003362 8 H -0.000103 -0.000277 9 O 0.000161 -0.005058 10 C 0.410196 -0.051098 11 H -0.024432 -0.002793 12 H -0.029382 -0.006601 13 H 0.536234 0.006523 14 H 0.006523 0.592597 Mulliken charges: 1 1 C 0.148138 2 C 0.374210 3 N -0.367208 4 C 0.576214 5 O -0.498500 6 N -0.387869 7 H 0.251536 8 H 0.264642 9 O -0.464433 10 C -0.430760 11 H 0.156523 12 H 0.123122 13 H 0.136420 14 H 0.117965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266102 2 C 0.374210 3 N -0.102566 4 C 0.576214 5 O -0.498500 6 N -0.136333 9 O -0.464433 10 C -0.014695 APT charges: 1 1 C 0.244929 2 C 1.064221 3 N -0.808598 4 C 1.408886 5 O -0.887523 6 N -0.697544 7 H 0.212605 8 H 0.233113 9 O -0.794359 10 C 0.043190 11 H 0.017409 12 H -0.007677 13 H 0.003912 14 H -0.032564 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212365 2 C 1.064221 3 N -0.575484 4 C 1.408886 5 O -0.887523 6 N -0.484939 9 O -0.794359 10 C 0.056834 Electronic spatial extent (au): = 893.0728 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4309 Y= -2.2967 Z= 0.7891 Tot= 2.8187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0624 YY= -43.6144 ZZ= -45.2210 XY= -7.5783 XZ= -0.6818 YZ= -2.6777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4298 YY= 6.0182 ZZ= 4.4117 XY= -7.5783 XZ= -0.6818 YZ= -2.6777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7529 YYY= -6.3335 ZZZ= 1.0570 XYY= -17.9472 XXY= -5.5167 XXZ= 2.0437 XZZ= -0.4578 YZZ= 0.6844 YYZ= 1.5668 XYZ= 2.1522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5962 YYYY= -347.5283 ZZZZ= -78.2813 XXXY= -17.2260 XXXZ= -5.7405 YYYX= -17.0384 YYYZ= -16.1327 ZZZX= 2.2899 ZZZY= -2.1098 XXYY= -181.1740 XXZZ= -126.1822 YYZZ= -74.8433 XXYZ= -4.3094 YYXZ= 0.3985 ZZXY= 1.8723 N-N= 3.774328433022D+02 E-N=-1.728362460412D+03 KE= 4.146238943610D+02 Exact polarizability: 85.796 0.753 68.777 2.219 -1.820 47.535 Approx polarizability: 124.215 6.210 96.960 5.427 -3.710 70.919 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 0.000210532 0.000114801 0.000177398 2 6 0.000267739 -0.000536050 -0.000612347 3 7 0.000266533 -0.000191781 0.000186624 4 6 -0.000238040 0.000193972 0.000260322 5 8 -0.000326462 -0.000104682 -0.000154294 6 7 0.000171040 0.000254272 -0.000214329 7 1 0.000028565 0.000020283 0.000006417 8 1 0.000088960 0.000013578 0.000008578 9 8 -0.000315753 -0.000015558 0.000234946 10 6 -0.000085810 0.000129572 0.000120203 11 1 0.000001432 0.000003959 -0.000029704 12 1 -0.000006333 0.000001405 -0.000032300 13 1 -0.000061899 0.000046065 0.000025431 14 1 -0.000000502 0.000070165 0.000023055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612347 RMS 0.000196765 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4995654316 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.58D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000020 0.000063 0.000001 Rot= 1.000000 -0.000001 -0.000007 0.000002 Ang= -0.00 deg. 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) = -416.170224106 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55699683D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.84D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.63D-06 3.29D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.71D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.98D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12614 -19.11348 -14.37688 -14.36176 -10.32484 Alpha occ. eigenvalues -- -10.30685 -10.25091 -10.18952 -1.09388 -1.06803 Alpha occ. eigenvalues -- -0.99558 -0.92365 -0.79534 -0.69544 -0.66602 Alpha occ. eigenvalues -- -0.62784 -0.54510 -0.52580 -0.51359 -0.47507 Alpha occ. eigenvalues -- -0.46418 -0.45121 -0.42413 -0.42043 -0.40472 Alpha occ. eigenvalues -- -0.39886 -0.31040 -0.30820 -0.28799 -0.28204 Alpha virt. eigenvalues -- -0.03267 -0.00865 0.00959 0.01661 0.02335 Alpha virt. eigenvalues -- 0.03120 0.04737 0.05061 0.05736 0.06160 Alpha virt. eigenvalues -- 0.06959 0.08593 0.09117 0.09369 0.10326 Alpha virt. eigenvalues -- 0.11597 0.12243 0.13650 0.14245 0.14384 Alpha virt. eigenvalues -- 0.15651 0.16488 0.17091 0.17916 0.19433 Alpha virt. eigenvalues -- 0.20056 0.20919 0.21364 0.22876 0.23703 Alpha virt. eigenvalues -- 0.24510 0.26012 0.26087 0.26500 0.27399 Alpha virt. eigenvalues -- 0.28800 0.29710 0.30583 0.31159 0.31411 Alpha virt. eigenvalues -- 0.31982 0.32452 0.33543 0.35818 0.38221 Alpha virt. eigenvalues -- 0.39888 0.40578 0.44013 0.45511 0.46090 Alpha virt. eigenvalues -- 0.48561 0.51439 0.53018 0.55619 0.55900 Alpha virt. eigenvalues -- 0.57481 0.59411 0.60910 0.61253 0.63261 Alpha virt. eigenvalues -- 0.63953 0.65241 0.66282 0.67359 0.69790 Alpha virt. eigenvalues -- 0.71313 0.72200 0.72237 0.75634 0.77445 Alpha virt. eigenvalues -- 0.79124 0.80834 0.83160 0.83869 0.84974 Alpha virt. eigenvalues -- 0.86412 0.91556 0.93087 0.95110 0.96237 Alpha virt. eigenvalues -- 1.00308 1.01771 1.02232 1.06718 1.07203 Alpha virt. eigenvalues -- 1.10623 1.10801 1.11387 1.12490 1.14795 Alpha virt. eigenvalues -- 1.15488 1.15731 1.19184 1.22083 1.23558 Alpha virt. eigenvalues -- 1.24657 1.27244 1.30458 1.31506 1.34629 Alpha virt. eigenvalues -- 1.36563 1.37931 1.40468 1.42455 1.45939 Alpha virt. eigenvalues -- 1.47520 1.50711 1.53913 1.59653 1.61863 Alpha virt. eigenvalues -- 1.65456 1.66857 1.71175 1.73137 1.74047 Alpha virt. eigenvalues -- 1.76844 1.81621 1.84299 1.85474 1.87552 Alpha virt. eigenvalues -- 1.89950 1.91872 1.93366 1.97210 1.99538 Alpha virt. eigenvalues -- 2.03988 2.09681 2.13536 2.17918 2.21252 Alpha virt. eigenvalues -- 2.23036 2.25710 2.27892 2.34574 2.37269 Alpha virt. eigenvalues -- 2.42003 2.45043 2.45559 2.55620 2.58776 Alpha virt. eigenvalues -- 2.61811 2.63290 2.65905 2.68527 2.72579 Alpha virt. eigenvalues -- 2.76401 2.79311 2.82906 2.85413 2.89222 Alpha virt. eigenvalues -- 2.91548 2.93902 3.06686 3.14773 3.22217 Alpha virt. eigenvalues -- 3.26209 3.26758 3.30886 3.32571 3.33221 Alpha virt. eigenvalues -- 3.39314 3.41909 3.43990 3.47516 3.49325 Alpha virt. eigenvalues -- 3.50862 3.52238 3.53327 3.57887 3.59076 Alpha virt. eigenvalues -- 3.63203 3.64090 3.66798 3.71265 3.75182 Alpha virt. eigenvalues -- 3.83182 3.89114 3.91884 3.99215 4.10295 Alpha virt. eigenvalues -- 4.21135 4.22802 4.27071 4.44116 4.85075 Alpha virt. eigenvalues -- 4.93329 4.93610 4.96545 4.98626 5.02197 Alpha virt. eigenvalues -- 5.02893 5.06295 5.08144 5.09540 5.12055 Alpha virt. eigenvalues -- 5.14686 5.28137 5.34970 5.38048 5.58081 Alpha virt. eigenvalues -- 5.65301 5.72537 6.08836 6.19008 6.81045 Alpha virt. eigenvalues -- 6.83427 6.84879 6.87290 7.06716 7.08399 Alpha virt. eigenvalues -- 7.22200 7.23193 7.28286 7.29814 23.89573 Alpha virt. eigenvalues -- 23.97645 24.02364 24.19542 35.58650 35.67978 Alpha virt. eigenvalues -- 50.02621 50.06859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350806 -0.116528 0.013160 -0.104176 0.020370 0.283195 2 C -0.116528 5.167517 0.341225 -0.035606 -0.003429 0.006194 3 N 0.013160 0.341225 6.411026 0.355489 -0.030572 -0.050486 4 C -0.104176 -0.035606 0.355489 4.535428 0.337993 0.435321 5 O 0.020370 -0.003429 -0.030572 0.337993 8.207798 -0.057137 6 N 0.283195 0.006194 -0.050486 0.435321 -0.057137 6.482473 7 H -0.065404 0.026830 0.003092 -0.041456 0.009465 0.396037 8 H 0.002135 -0.033436 0.381885 -0.039835 0.007242 0.009921 9 O 0.050079 0.308200 -0.051869 0.005348 0.000668 -0.000126 10 C 0.034199 0.039947 -0.012808 -0.022492 0.004166 -0.049317 11 H -0.017621 -0.013590 -0.000550 0.001483 0.000021 0.006455 12 H -0.052995 0.014749 -0.000481 -0.001783 0.000034 -0.004016 13 H -0.026394 -0.006955 0.000755 -0.002125 -0.000154 -0.001320 14 H 0.482771 -0.071127 0.007370 0.000636 0.001522 -0.069589 7 8 9 10 11 12 1 C -0.065404 0.002135 0.050079 0.034199 -0.017621 -0.052995 2 C 0.026830 -0.033436 0.308200 0.039947 -0.013590 0.014749 3 N 0.003092 0.381885 -0.051869 -0.012808 -0.000550 -0.000481 4 C -0.041456 -0.039835 0.005348 -0.022492 0.001483 -0.001783 5 O 0.009465 0.007242 0.000668 0.004166 0.000021 0.000034 6 N 0.396037 0.009921 -0.000126 -0.049317 0.006455 -0.004016 7 H 0.419545 0.000057 -0.000327 0.002269 -0.000167 0.001899 8 H 0.000057 0.394119 0.010335 0.003502 -0.000051 0.000036 9 O -0.000327 0.010335 8.187115 -0.040726 0.001332 -0.000176 10 C 0.002269 0.003502 -0.040726 5.292265 0.405025 0.414692 11 H -0.000167 -0.000051 0.001332 0.405025 0.514754 -0.026398 12 H 0.001899 0.000036 -0.000176 0.414692 -0.026398 0.567180 13 H 0.000205 -0.000104 0.000177 0.410414 -0.024448 -0.029357 14 H -0.003335 -0.000282 -0.005015 -0.050543 -0.002778 -0.006539 13 14 1 C -0.026394 0.482771 2 C -0.006955 -0.071127 3 N 0.000755 0.007370 4 C -0.002125 0.000636 5 O -0.000154 0.001522 6 N -0.001320 -0.069589 7 H 0.000205 -0.003335 8 H -0.000104 -0.000282 9 O 0.000177 -0.005015 10 C 0.410414 -0.050543 11 H -0.024448 -0.002778 12 H -0.029357 -0.006539 13 H 0.536251 0.006522 14 H 0.006522 0.592128 Mulliken charges: 1 1 C 0.146403 2 C 0.376012 3 N -0.367236 4 C 0.575777 5 O -0.497987 6 N -0.387605 7 H 0.251289 8 H 0.264475 9 O -0.465013 10 C -0.430592 11 H 0.156532 12 H 0.123154 13 H 0.136534 14 H 0.118258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264660 2 C 0.376012 3 N -0.102761 4 C 0.575777 5 O -0.497987 6 N -0.136316 9 O -0.465013 10 C -0.014372 APT charges: 1 1 C 0.244038 2 C 1.063494 3 N -0.808585 4 C 1.409275 5 O -0.887035 6 N -0.696933 7 H 0.212149 8 H 0.232876 9 O -0.794252 10 C 0.043371 11 H 0.017470 12 H -0.007555 13 H 0.004060 14 H -0.032373 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211666 2 C 1.063494 3 N -0.575709 4 C 1.409275 5 O -0.887035 6 N -0.484784 9 O -0.794252 10 C 0.057346 Electronic spatial extent (au): = 892.8315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4382 Y= -2.2949 Z= 0.7894 Tot= 2.8210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0600 YY= -43.6343 ZZ= -45.2157 XY= -7.5774 XZ= -0.6911 YZ= -2.6849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4233 YY= 6.0024 ZZ= 4.4209 XY= -7.5774 XZ= -0.6911 YZ= -2.6849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7837 YYY= -6.3187 ZZZ= 1.0788 XYY= -17.9049 XXY= -5.5295 XXZ= 2.0563 XZZ= -0.4543 YZZ= 0.6887 YYZ= 1.5516 XYZ= 2.1412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6349 YYYY= -347.1914 ZZZZ= -78.2460 XXXY= -17.2363 XXXZ= -5.7920 YYYX= -17.0831 YYYZ= -16.1259 ZZZX= 2.2986 ZZZY= -2.1294 XXYY= -181.1897 XXZZ= -126.1920 YYZZ= -74.7949 XXYZ= -4.2857 YYXZ= 0.3739 ZZXY= 1.8774 N-N= 3.774995654316D+02 E-N=-1.728497398809D+03 KE= 4.146276556456D+02 Exact polarizability: 85.785 0.771 68.749 2.225 -1.807 47.521 Approx polarizability: 124.192 6.240 96.928 5.455 -3.667 70.901 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 -0.000209584 -0.000117139 -0.000175738 2 6 -0.000265465 0.000541574 0.000612664 3 7 -0.000266923 0.000194342 -0.000186071 4 6 0.000237120 -0.000193494 -0.000259759 5 8 0.000326978 0.000104803 0.000156249 6 7 -0.000171259 -0.000255410 0.000214522 7 1 -0.000028133 -0.000020496 -0.000007328 8 1 -0.000088147 -0.000015890 -0.000004933 9 8 0.000312360 0.000012548 -0.000233606 10 6 0.000086303 -0.000130253 -0.000123142 11 1 -0.000002164 -0.000003833 0.000027924 12 1 0.000006130 -0.000000662 0.000029612 13 1 0.000061782 -0.000045127 -0.000025390 14 1 0.000001003 -0.000070962 -0.000025005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612664 RMS 0.000197025 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4552080983 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000000 -0.000026 -0.000022 Rot= 1.000000 0.000001 0.000004 -0.000002 Ang= 0.00 deg. 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) = -416.170223794 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55416435D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.80D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.90D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.31D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12622 -19.11335 -14.37696 -14.36181 -10.32474 Alpha occ. eigenvalues -- -10.30700 -10.25093 -10.18950 -1.09386 -1.06803 Alpha occ. eigenvalues -- -0.99551 -0.92380 -0.79508 -0.69531 -0.66593 Alpha occ. eigenvalues -- -0.62793 -0.54500 -0.52592 -0.51352 -0.47506 Alpha occ. eigenvalues -- -0.46421 -0.45116 -0.42399 -0.42036 -0.40473 Alpha occ. eigenvalues -- -0.39883 -0.31034 -0.30820 -0.28796 -0.28204 Alpha virt. eigenvalues -- -0.03258 -0.00869 0.00955 0.01664 0.02333 Alpha virt. eigenvalues -- 0.03105 0.04750 0.05062 0.05741 0.06162 Alpha virt. eigenvalues -- 0.06960 0.08593 0.09113 0.09373 0.10335 Alpha virt. eigenvalues -- 0.11595 0.12241 0.13650 0.14249 0.14382 Alpha virt. eigenvalues -- 0.15655 0.16483 0.17085 0.17910 0.19427 Alpha virt. eigenvalues -- 0.20045 0.20914 0.21366 0.22864 0.23715 Alpha virt. eigenvalues -- 0.24509 0.26009 0.26090 0.26501 0.27394 Alpha virt. eigenvalues -- 0.28798 0.29701 0.30584 0.31144 0.31404 Alpha virt. eigenvalues -- 0.31981 0.32451 0.33537 0.35808 0.38227 Alpha virt. eigenvalues -- 0.39890 0.40595 0.44005 0.45517 0.46095 Alpha virt. eigenvalues -- 0.48571 0.51437 0.52971 0.55608 0.55904 Alpha virt. eigenvalues -- 0.57460 0.59403 0.60896 0.61242 0.63256 Alpha virt. eigenvalues -- 0.63983 0.65236 0.66271 0.67348 0.69805 Alpha virt. eigenvalues -- 0.71291 0.72200 0.72243 0.75639 0.77443 Alpha virt. eigenvalues -- 0.79123 0.80829 0.83161 0.83865 0.84997 Alpha virt. eigenvalues -- 0.86403 0.91553 0.93105 0.95050 0.96183 Alpha virt. eigenvalues -- 1.00300 1.01784 1.02240 1.06672 1.07218 Alpha virt. eigenvalues -- 1.10659 1.10802 1.11410 1.12456 1.14819 Alpha virt. eigenvalues -- 1.15468 1.15737 1.19151 1.22073 1.23553 Alpha virt. eigenvalues -- 1.24630 1.27207 1.30462 1.31520 1.34612 Alpha virt. eigenvalues -- 1.36544 1.37940 1.40439 1.42466 1.45933 Alpha virt. eigenvalues -- 1.47536 1.50700 1.53936 1.59641 1.61831 Alpha virt. eigenvalues -- 1.65452 1.66863 1.71192 1.73148 1.74000 Alpha virt. eigenvalues -- 1.76841 1.81573 1.84274 1.85469 1.87482 Alpha virt. eigenvalues -- 1.89987 1.91816 1.93336 1.97171 1.99566 Alpha virt. eigenvalues -- 2.04071 2.09663 2.13540 2.17868 2.21232 Alpha virt. eigenvalues -- 2.22969 2.25703 2.27841 2.34570 2.37267 Alpha virt. eigenvalues -- 2.41993 2.45032 2.45545 2.55583 2.58765 Alpha virt. eigenvalues -- 2.61718 2.63314 2.65854 2.68516 2.72572 Alpha virt. eigenvalues -- 2.76424 2.79315 2.82928 2.85357 2.89183 Alpha virt. eigenvalues -- 2.91615 2.93872 3.06666 3.14685 3.22181 Alpha virt. eigenvalues -- 3.26182 3.26738 3.30957 3.32560 3.33199 Alpha virt. eigenvalues -- 3.39314 3.41911 3.44009 3.47525 3.49333 Alpha virt. eigenvalues -- 3.50836 3.52220 3.53300 3.57876 3.59078 Alpha virt. eigenvalues -- 3.63169 3.64184 3.66813 3.71295 3.75103 Alpha virt. eigenvalues -- 3.83118 3.89109 3.91952 3.99154 4.10302 Alpha virt. eigenvalues -- 4.21105 4.22795 4.26932 4.43950 4.85022 Alpha virt. eigenvalues -- 4.93299 4.93586 4.96519 4.98629 5.02234 Alpha virt. eigenvalues -- 5.02909 5.06321 5.08127 5.09507 5.12036 Alpha virt. eigenvalues -- 5.14695 5.28139 5.34904 5.38002 5.58118 Alpha virt. eigenvalues -- 5.65226 5.72503 6.08823 6.18987 6.81040 Alpha virt. eigenvalues -- 6.83431 6.84871 6.87292 7.06709 7.08400 Alpha virt. eigenvalues -- 7.22195 7.23187 7.28258 7.29823 23.89497 Alpha virt. eigenvalues -- 23.97663 24.02298 24.19519 35.58612 35.67969 Alpha virt. eigenvalues -- 50.02608 50.06866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348625 -0.114668 0.012858 -0.104651 0.020719 0.282650 2 C -0.114668 5.166163 0.341073 -0.035197 -0.003695 0.006627 3 N 0.012858 0.341073 6.411157 0.355178 -0.030631 -0.050162 4 C -0.104651 -0.035197 0.355178 4.535724 0.337668 0.435563 5 O 0.020719 -0.003695 -0.030631 0.337668 8.208614 -0.057309 6 N 0.282650 0.006627 -0.050162 0.435563 -0.057309 6.482223 7 H -0.065096 0.026681 0.003076 -0.041441 0.009458 0.395893 8 H 0.002185 -0.033356 0.381787 -0.039851 0.007264 0.009848 9 O 0.049277 0.308990 -0.051718 0.005300 0.000661 -0.000022 10 C 0.034466 0.039237 -0.012617 -0.022531 0.004174 -0.049139 11 H -0.017669 -0.013506 -0.000546 0.001476 0.000021 0.006455 12 H -0.052976 0.014755 -0.000487 -0.001770 0.000034 -0.004011 13 H -0.026362 -0.006933 0.000760 -0.002112 -0.000154 -0.001265 14 H 0.483400 -0.071152 0.007402 0.000532 0.001533 -0.069867 7 8 9 10 11 12 1 C -0.065096 0.002185 0.049277 0.034466 -0.017669 -0.052976 2 C 0.026681 -0.033356 0.308990 0.039237 -0.013506 0.014755 3 N 0.003076 0.381787 -0.051718 -0.012617 -0.000546 -0.000487 4 C -0.041441 -0.039851 0.005300 -0.022531 0.001476 -0.001770 5 O 0.009458 0.007264 0.000661 0.004174 0.000021 0.000034 6 N 0.395893 0.009848 -0.000022 -0.049139 0.006455 -0.004011 7 H 0.419490 0.000059 -0.000331 0.002249 -0.000167 0.001897 8 H 0.000059 0.394004 0.010331 0.003533 -0.000051 0.000036 9 O -0.000331 0.010331 8.186608 -0.040688 0.001318 -0.000171 10 C 0.002249 0.003533 -0.040688 5.293076 0.404990 0.414608 11 H -0.000167 -0.000051 0.001318 0.404990 0.514791 -0.026419 12 H 0.001897 0.000036 -0.000171 0.414608 -0.026419 0.567322 13 H 0.000201 -0.000104 0.000170 0.410379 -0.024433 -0.029370 14 H -0.003360 -0.000280 -0.005035 -0.050884 -0.002783 -0.006583 13 14 1 C -0.026362 0.483400 2 C -0.006933 -0.071152 3 N 0.000760 0.007402 4 C -0.002112 0.000532 5 O -0.000154 0.001533 6 N -0.001265 -0.069867 7 H 0.000201 -0.003360 8 H -0.000104 -0.000280 9 O 0.000170 -0.005035 10 C 0.410379 -0.050884 11 H -0.024433 -0.002783 12 H -0.029370 -0.006583 13 H 0.536182 0.006523 14 H 0.006523 0.592539 Mulliken charges: 1 1 C 0.147245 2 C 0.374981 3 N -0.367129 4 C 0.576112 5 O -0.498356 6 N -0.387485 7 H 0.251392 8 H 0.264593 9 O -0.464690 10 C -0.430853 11 H 0.156523 12 H 0.123134 13 H 0.136518 14 H 0.118016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265260 2 C 0.374981 3 N -0.102536 4 C 0.576112 5 O -0.498356 6 N -0.136093 9 O -0.464690 10 C -0.014678 APT charges: 1 1 C 0.244515 2 C 1.063969 3 N -0.808697 4 C 1.408792 5 O -0.887228 6 N -0.696920 7 H 0.212303 8 H 0.233072 9 O -0.794307 10 C 0.043296 11 H 0.017442 12 H -0.007641 13 H 0.004016 14 H -0.032612 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211904 2 C 1.063969 3 N -0.575625 4 C 1.408792 5 O -0.887228 6 N -0.484617 9 O -0.794307 10 C 0.057112 Electronic spatial extent (au): = 892.9819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4327 Y= -2.2938 Z= 0.7942 Tot= 2.8187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0577 YY= -43.6214 ZZ= -45.2201 XY= -7.5816 XZ= -0.6954 YZ= -2.6829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4246 YY= 6.0117 ZZ= 4.4130 XY= -7.5816 XZ= -0.6954 YZ= -2.6829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7544 YYY= -6.3324 ZZZ= 1.0586 XYY= -17.9254 XXY= -5.5149 XXZ= 2.0545 XZZ= -0.4584 YZZ= 0.6924 YYZ= 1.5480 XYZ= 2.1504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5728 YYYY= -347.4093 ZZZZ= -78.2739 XXXY= -17.2232 XXXZ= -5.7559 YYYX= -17.0493 YYYZ= -16.1336 ZZZX= 2.2984 ZZZY= -2.1113 XXYY= -181.1823 XXZZ= -126.1823 YYZZ= -74.8262 XXYZ= -4.2983 YYXZ= 0.4011 ZZXY= 1.8726 N-N= 3.774552080983D+02 E-N=-1.728407822111D+03 KE= 4.146252416893D+02 Exact polarizability: 85.790 0.760 68.770 2.225 -1.814 47.532 Approx polarizability: 124.199 6.226 96.958 5.460 -3.685 70.918 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 0.000068926 0.000075392 0.000020847 2 6 0.000082534 -0.000149981 -0.000148514 3 7 0.000047905 -0.000038512 0.000433371 4 6 0.000074430 -0.000222672 -0.001206021 5 8 -0.000161437 0.000082183 0.000443513 6 7 -0.000018627 0.000136623 0.000327359 7 1 -0.000013242 0.000013671 0.000019278 8 1 0.000024694 0.000009257 0.000042376 9 8 -0.000067354 -0.000000320 0.000036355 10 6 -0.000025978 0.000046982 0.000037220 11 1 0.000000957 0.000000669 -0.000007649 12 1 -0.000004847 0.000001876 -0.000006889 13 1 -0.000013963 0.000012182 0.000005601 14 1 0.000006002 0.000032649 0.000003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206021 RMS 0.000225415 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4770305781 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000000 0.000026 0.000022 Rot= 1.000000 -0.000001 -0.000004 0.000002 Ang= -0.00 deg. 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) = -416.170223797 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55575280D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.71D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.83D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.30D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12617 -19.11338 -14.37690 -14.36180 -10.32478 Alpha occ. eigenvalues -- -10.30692 -10.25095 -10.18951 -1.09386 -1.06800 Alpha occ. eigenvalues -- -0.99553 -0.92372 -0.79524 -0.69540 -0.66601 Alpha occ. eigenvalues -- -0.62792 -0.54505 -0.52586 -0.51358 -0.47513 Alpha occ. eigenvalues -- -0.46417 -0.45113 -0.42411 -0.42042 -0.40471 Alpha occ. eigenvalues -- -0.39883 -0.31036 -0.30817 -0.28799 -0.28197 Alpha virt. eigenvalues -- -0.03255 -0.00883 0.00968 0.01662 0.02330 Alpha virt. eigenvalues -- 0.03142 0.04726 0.05066 0.05730 0.06161 Alpha virt. eigenvalues -- 0.06955 0.08597 0.09122 0.09367 0.10327 Alpha virt. eigenvalues -- 0.11589 0.12240 0.13646 0.14241 0.14393 Alpha virt. eigenvalues -- 0.15654 0.16483 0.17092 0.17921 0.19437 Alpha virt. eigenvalues -- 0.20049 0.20910 0.21359 0.22874 0.23697 Alpha virt. eigenvalues -- 0.24511 0.26013 0.26087 0.26499 0.27393 Alpha virt. eigenvalues -- 0.28794 0.29705 0.30588 0.31161 0.31411 Alpha virt. eigenvalues -- 0.31978 0.32455 0.33536 0.35811 0.38219 Alpha virt. eigenvalues -- 0.39906 0.40574 0.43998 0.45512 0.46105 Alpha virt. eigenvalues -- 0.48578 0.51445 0.53007 0.55602 0.55901 Alpha virt. eigenvalues -- 0.57484 0.59398 0.60903 0.61282 0.63272 Alpha virt. eigenvalues -- 0.63925 0.65225 0.66311 0.67352 0.69760 Alpha virt. eigenvalues -- 0.71350 0.72204 0.72221 0.75617 0.77408 Alpha virt. eigenvalues -- 0.79136 0.80831 0.83153 0.83827 0.84961 Alpha virt. eigenvalues -- 0.86445 0.91550 0.93092 0.95122 0.96210 Alpha virt. eigenvalues -- 1.00291 1.01771 1.02283 1.06711 1.07190 Alpha virt. eigenvalues -- 1.10595 1.10784 1.11390 1.12499 1.14791 Alpha virt. eigenvalues -- 1.15494 1.15752 1.19155 1.22091 1.23550 Alpha virt. eigenvalues -- 1.24657 1.27240 1.30474 1.31534 1.34611 Alpha virt. eigenvalues -- 1.36559 1.37941 1.40472 1.42476 1.45921 Alpha virt. eigenvalues -- 1.47515 1.50705 1.53875 1.59675 1.61830 Alpha virt. eigenvalues -- 1.65420 1.66889 1.71162 1.73129 1.74035 Alpha virt. eigenvalues -- 1.76895 1.81598 1.84285 1.85461 1.87511 Alpha virt. eigenvalues -- 1.89956 1.91847 1.93346 1.97169 1.99491 Alpha virt. eigenvalues -- 2.04045 2.09606 2.13588 2.17891 2.21324 Alpha virt. eigenvalues -- 2.23053 2.25701 2.27876 2.34566 2.37296 Alpha virt. eigenvalues -- 2.42004 2.45034 2.45548 2.55590 2.58790 Alpha virt. eigenvalues -- 2.61770 2.63310 2.65878 2.68553 2.72574 Alpha virt. eigenvalues -- 2.76411 2.79295 2.82870 2.85358 2.89253 Alpha virt. eigenvalues -- 2.91576 2.93898 3.06677 3.14764 3.22207 Alpha virt. eigenvalues -- 3.26179 3.26752 3.30869 3.32568 3.33252 Alpha virt. eigenvalues -- 3.39319 3.41915 3.44000 3.47517 3.49318 Alpha virt. eigenvalues -- 3.50865 3.52239 3.53355 3.57878 3.59044 Alpha virt. eigenvalues -- 3.63118 3.64130 3.66823 3.71335 3.75177 Alpha virt. eigenvalues -- 3.83188 3.89094 3.91894 3.99103 4.10328 Alpha virt. eigenvalues -- 4.21119 4.22807 4.26985 4.44047 4.85069 Alpha virt. eigenvalues -- 4.93295 4.93595 4.96538 4.98608 5.02141 Alpha virt. eigenvalues -- 5.02901 5.06309 5.08134 5.09551 5.12052 Alpha virt. eigenvalues -- 5.14676 5.28167 5.34924 5.38060 5.58150 Alpha virt. eigenvalues -- 5.65376 5.72483 6.08861 6.18973 6.81040 Alpha virt. eigenvalues -- 6.83432 6.84875 6.87305 7.06693 7.08398 Alpha virt. eigenvalues -- 7.22199 7.23194 7.28272 7.29834 23.89537 Alpha virt. eigenvalues -- 23.97662 24.02331 24.19565 35.58640 35.67984 Alpha virt. eigenvalues -- 50.02618 50.06863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347952 -0.115445 0.012993 -0.104110 0.020260 0.283491 2 C -0.115445 5.165800 0.341490 -0.035868 -0.003248 0.006392 3 N 0.012993 0.341490 6.411197 0.355417 -0.030665 -0.050417 4 C -0.104110 -0.035868 0.355417 4.535648 0.338101 0.435403 5 O 0.020260 -0.003248 -0.030665 0.338101 8.207900 -0.057130 6 N 0.283491 0.006392 -0.050417 0.435403 -0.057130 6.482222 7 H -0.065368 0.026779 0.003084 -0.041485 0.009489 0.396050 8 H 0.002150 -0.033401 0.381831 -0.039840 0.007250 0.009910 9 O 0.049869 0.308580 -0.051845 0.005313 0.000664 -0.000106 10 C 0.035220 0.040290 -0.012921 -0.022736 0.004103 -0.049448 11 H -0.017636 -0.013549 -0.000548 0.001489 0.000021 0.006446 12 H -0.053074 0.014740 -0.000477 -0.001807 0.000034 -0.004001 13 H -0.026221 -0.006933 0.000754 -0.002095 -0.000153 -0.001295 14 H 0.482624 -0.070859 0.007409 0.000706 0.001505 -0.069544 7 8 9 10 11 12 1 C -0.065368 0.002150 0.049869 0.035220 -0.017636 -0.053074 2 C 0.026779 -0.033401 0.308580 0.040290 -0.013549 0.014740 3 N 0.003084 0.381831 -0.051845 -0.012921 -0.000548 -0.000477 4 C -0.041485 -0.039840 0.005313 -0.022736 0.001489 -0.001807 5 O 0.009489 0.007250 0.000664 0.004103 0.000021 0.000034 6 N 0.396050 0.009910 -0.000106 -0.049448 0.006446 -0.004001 7 H 0.419381 0.000060 -0.000329 0.002315 -0.000167 0.001895 8 H 0.000060 0.394092 0.010326 0.003495 -0.000051 0.000036 9 O -0.000329 0.010326 8.186773 -0.040760 0.001316 -0.000174 10 C 0.002315 0.003495 -0.040760 5.291662 0.405013 0.414796 11 H -0.000167 -0.000051 0.001316 0.405013 0.514783 -0.026413 12 H 0.001895 0.000036 -0.000174 0.414796 -0.026413 0.567229 13 H 0.000205 -0.000104 0.000168 0.410230 -0.024448 -0.029370 14 H -0.003336 -0.000279 -0.005038 -0.050758 -0.002788 -0.006556 13 14 1 C -0.026221 0.482624 2 C -0.006933 -0.070859 3 N 0.000754 0.007409 4 C -0.002095 0.000706 5 O -0.000153 0.001505 6 N -0.001295 -0.069544 7 H 0.000205 -0.003336 8 H -0.000104 -0.000279 9 O 0.000168 -0.005038 10 C 0.410230 -0.050758 11 H -0.024448 -0.002788 12 H -0.029370 -0.006556 13 H 0.536303 0.006522 14 H 0.006522 0.592187 Mulliken charges: 1 1 C 0.147296 2 C 0.375233 3 N -0.367304 4 C 0.575864 5 O -0.498130 6 N -0.387972 7 H 0.251432 8 H 0.264523 9 O -0.464757 10 C -0.430501 11 H 0.156532 12 H 0.123142 13 H 0.136436 14 H 0.118206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265502 2 C 0.375233 3 N -0.102781 4 C 0.575864 5 O -0.498130 6 N -0.136540 9 O -0.464757 10 C -0.014390 APT charges: 1 1 C 0.244448 2 C 1.063751 3 N -0.808476 4 C 1.409340 5 O -0.887318 6 N -0.697546 7 H 0.212449 8 H 0.232916 9 O -0.794308 10 C 0.043265 11 H 0.017437 12 H -0.007591 13 H 0.003957 14 H -0.032324 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212123 2 C 1.063751 3 N -0.575560 4 C 1.409340 5 O -0.887318 6 N -0.485096 9 O -0.794308 10 C 0.057068 Electronic spatial extent (au): = 892.9225 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4365 Y= -2.2978 Z= 0.7843 Tot= 2.8211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0648 YY= -43.6273 ZZ= -45.2165 XY= -7.5741 XZ= -0.6775 YZ= -2.6797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4286 YY= 6.0089 ZZ= 4.4197 XY= -7.5741 XZ= -0.6775 YZ= -2.6797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7823 YYY= -6.3198 ZZZ= 1.0772 XYY= -17.9266 XXY= -5.5313 XXZ= 2.0456 XZZ= -0.4537 YZZ= 0.6807 YYZ= 1.5703 XYZ= 2.1430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6589 YYYY= -347.3103 ZZZZ= -78.2536 XXXY= -17.2390 XXXZ= -5.7766 YYYX= -17.0722 YYYZ= -16.1249 ZZZX= 2.2901 ZZZY= -2.1278 XXYY= -181.1815 XXZZ= -126.1920 YYZZ= -74.8120 XXYZ= -4.2968 YYXZ= 0.3713 ZZXY= 1.8771 N-N= 3.774770305781D+02 E-N=-1.728451700896D+03 KE= 4.146262974524D+02 Exact polarizability: 85.792 0.764 68.756 2.219 -1.812 47.524 Approx polarizability: 124.209 6.223 96.931 5.422 -3.692 70.902 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 -0.000068456 -0.000076343 -0.000021493 2 6 -0.000082962 0.000150848 0.000149162 3 7 -0.000048494 0.000036948 -0.000431236 4 6 -0.000081556 0.000222259 0.001206632 5 8 0.000169616 -0.000081791 -0.000441272 6 7 0.000017622 -0.000134970 -0.000327851 7 1 0.000013717 -0.000014344 -0.000019891 8 1 -0.000024586 -0.000009112 -0.000039780 9 8 0.000067516 0.000000123 -0.000035295 10 6 0.000025907 -0.000046805 -0.000038677 11 1 -0.000001128 -0.000000414 0.000006006 12 1 0.000004794 -0.000001659 0.000004463 13 1 0.000013284 -0.000010982 -0.000006865 14 1 -0.000005275 -0.000033758 -0.000003904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206632 RMS 0.000225493 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5617286337 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000052 -0.000014 0.000044 Rot= 1.000000 0.000026 0.000014 0.000006 Ang= 0.00 deg. 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) = -416.170223301 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55252207D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.79D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.24D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.34 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 -- -19.12604 -19.11337 -14.37684 -14.36180 -10.32476 Alpha occ. eigenvalues -- -10.30675 -10.25077 -10.18949 -1.09397 -1.06802 Alpha occ. eigenvalues -- -0.99572 -0.92381 -0.79546 -0.69558 -0.66614 Alpha occ. eigenvalues -- -0.62790 -0.54523 -0.52594 -0.51367 -0.47519 Alpha occ. eigenvalues -- -0.46417 -0.45118 -0.42415 -0.42039 -0.40472 Alpha occ. eigenvalues -- -0.39884 -0.31036 -0.30817 -0.28797 -0.28199 Alpha virt. eigenvalues -- -0.03254 -0.00880 0.00963 0.01664 0.02331 Alpha virt. eigenvalues -- 0.03127 0.04743 0.05064 0.05737 0.06162 Alpha virt. eigenvalues -- 0.06957 0.08593 0.09122 0.09371 0.10334 Alpha virt. eigenvalues -- 0.11592 0.12243 0.13654 0.14259 0.14389 Alpha virt. eigenvalues -- 0.15660 0.16499 0.17089 0.17918 0.19435 Alpha virt. eigenvalues -- 0.20046 0.20924 0.21365 0.22880 0.23712 Alpha virt. eigenvalues -- 0.24511 0.26031 0.26093 0.26507 0.27397 Alpha virt. eigenvalues -- 0.28787 0.29709 0.30588 0.31162 0.31413 Alpha virt. eigenvalues -- 0.31999 0.32463 0.33533 0.35832 0.38239 Alpha virt. eigenvalues -- 0.39910 0.40586 0.44023 0.45540 0.46103 Alpha virt. eigenvalues -- 0.48571 0.51486 0.52993 0.55609 0.55908 Alpha virt. eigenvalues -- 0.57470 0.59389 0.60895 0.61261 0.63269 Alpha virt. eigenvalues -- 0.63959 0.65241 0.66289 0.67355 0.69777 Alpha virt. eigenvalues -- 0.71324 0.72211 0.72249 0.75625 0.77426 Alpha virt. eigenvalues -- 0.79132 0.80828 0.83174 0.83837 0.84996 Alpha virt. eigenvalues -- 0.86429 0.91576 0.93141 0.95096 0.96181 Alpha virt. eigenvalues -- 1.00300 1.01793 1.02286 1.06689 1.07223 Alpha virt. eigenvalues -- 1.10650 1.10790 1.11422 1.12469 1.14823 Alpha virt. eigenvalues -- 1.15474 1.15766 1.19176 1.22097 1.23569 Alpha virt. eigenvalues -- 1.24638 1.27231 1.30490 1.31560 1.34607 Alpha virt. eigenvalues -- 1.36591 1.37973 1.40489 1.42507 1.45923 Alpha virt. eigenvalues -- 1.47536 1.50740 1.53960 1.59674 1.61884 Alpha virt. eigenvalues -- 1.65448 1.66888 1.71189 1.73174 1.74018 Alpha virt. eigenvalues -- 1.76898 1.81604 1.84356 1.85442 1.87477 Alpha virt. eigenvalues -- 1.90000 1.91869 1.93365 1.97150 1.99523 Alpha virt. eigenvalues -- 2.04130 2.09655 2.13612 2.17901 2.21314 Alpha virt. eigenvalues -- 2.23022 2.25751 2.27857 2.34570 2.37326 Alpha virt. eigenvalues -- 2.42095 2.45053 2.45510 2.55584 2.58782 Alpha virt. eigenvalues -- 2.61786 2.63361 2.65856 2.68534 2.72576 Alpha virt. eigenvalues -- 2.76462 2.79328 2.82943 2.85383 2.89240 Alpha virt. eigenvalues -- 2.91662 2.94014 3.06671 3.14748 3.22273 Alpha virt. eigenvalues -- 3.26155 3.26785 3.30922 3.32575 3.33248 Alpha virt. eigenvalues -- 3.39406 3.41940 3.44016 3.47528 3.49368 Alpha virt. eigenvalues -- 3.50842 3.52285 3.53341 3.57855 3.59107 Alpha virt. eigenvalues -- 3.63105 3.64073 3.66851 3.71449 3.75209 Alpha virt. eigenvalues -- 3.83200 3.89134 3.91944 3.99113 4.10345 Alpha virt. eigenvalues -- 4.21170 4.22831 4.27106 4.44288 4.85126 Alpha virt. eigenvalues -- 4.93325 4.93603 4.96532 4.98683 5.02201 Alpha virt. eigenvalues -- 5.02901 5.06322 5.08170 5.09544 5.12048 Alpha virt. eigenvalues -- 5.14716 5.28258 5.34984 5.38084 5.58163 Alpha virt. eigenvalues -- 5.65390 5.72593 6.08888 6.19021 6.81056 Alpha virt. eigenvalues -- 6.83442 6.84898 6.87302 7.06734 7.08420 Alpha virt. eigenvalues -- 7.22205 7.23201 7.28303 7.29841 23.89638 Alpha virt. eigenvalues -- 23.97673 24.02383 24.19616 35.58655 35.68011 Alpha virt. eigenvalues -- 50.02644 50.06879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351239 -0.116607 0.012725 -0.104185 0.020481 0.282643 2 C -0.116607 5.167525 0.341567 -0.035395 -0.003461 0.006800 3 N 0.012725 0.341567 6.410511 0.355449 -0.030616 -0.050335 4 C -0.104185 -0.035395 0.355449 4.535714 0.337880 0.435493 5 O 0.020481 -0.003461 -0.030616 0.337880 8.208078 -0.057227 6 N 0.282643 0.006800 -0.050335 0.435493 -0.057227 6.482088 7 H -0.065091 0.026719 0.003089 -0.041485 0.009489 0.395911 8 H 0.002132 -0.033470 0.381817 -0.039865 0.007257 0.009907 9 O 0.049866 0.308311 -0.051824 0.005297 0.000663 -0.000013 10 C 0.033441 0.039804 -0.012809 -0.022686 0.004145 -0.049175 11 H -0.017671 -0.013546 -0.000550 0.001490 0.000021 0.006463 12 H -0.053340 0.014832 -0.000486 -0.001792 0.000035 -0.004029 13 H -0.026179 -0.006941 0.000781 -0.002091 -0.000153 -0.001240 14 H 0.483555 -0.071485 0.007514 0.000613 0.001518 -0.069862 7 8 9 10 11 12 1 C -0.065091 0.002132 0.049866 0.033441 -0.017671 -0.053340 2 C 0.026719 -0.033470 0.308311 0.039804 -0.013546 0.014832 3 N 0.003089 0.381817 -0.051824 -0.012809 -0.000550 -0.000486 4 C -0.041485 -0.039865 0.005297 -0.022686 0.001490 -0.001792 5 O 0.009489 0.007257 0.000663 0.004145 0.000021 0.000035 6 N 0.395911 0.009907 -0.000013 -0.049175 0.006463 -0.004029 7 H 0.419470 0.000058 -0.000330 0.002253 -0.000168 0.001905 8 H 0.000058 0.394142 0.010355 0.003552 -0.000051 0.000037 9 O -0.000330 0.010355 8.187305 -0.040788 0.001307 -0.000166 10 C 0.002253 0.003552 -0.040788 5.293794 0.405003 0.414843 11 H -0.000168 -0.000051 0.001307 0.405003 0.514780 -0.026426 12 H 0.001905 0.000037 -0.000166 0.414843 -0.026426 0.567558 13 H 0.000198 -0.000103 0.000165 0.410228 -0.024418 -0.029374 14 H -0.003384 -0.000280 -0.005103 -0.051024 -0.002816 -0.006665 13 14 1 C -0.026179 0.483555 2 C -0.006941 -0.071485 3 N 0.000781 0.007514 4 C -0.002091 0.000613 5 O -0.000153 0.001518 6 N -0.001240 -0.069862 7 H 0.000198 -0.003384 8 H -0.000103 -0.000280 9 O 0.000165 -0.005103 10 C 0.410228 -0.051024 11 H -0.024418 -0.002816 12 H -0.029374 -0.006665 13 H 0.536130 0.006541 14 H 0.006541 0.592773 Mulliken charges: 1 1 C 0.146990 2 C 0.375347 3 N -0.366832 4 C 0.575564 5 O -0.498109 6 N -0.387425 7 H 0.251366 8 H 0.264512 9 O -0.465045 10 C -0.430580 11 H 0.156583 12 H 0.123068 13 H 0.136457 14 H 0.118104 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265094 2 C 0.375347 3 N -0.102320 4 C 0.575564 5 O -0.498109 6 N -0.136058 9 O -0.465045 10 C -0.014472 APT charges: 1 1 C 0.243788 2 C 1.063532 3 N -0.808257 4 C 1.409486 5 O -0.887311 6 N -0.697206 7 H 0.212449 8 H 0.232885 9 O -0.794347 10 C 0.043582 11 H 0.017486 12 H -0.007730 13 H 0.004040 14 H -0.032395 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211393 2 C 1.063532 3 N -0.575372 4 C 1.409486 5 O -0.887311 6 N -0.484757 9 O -0.794347 10 C 0.057377 Electronic spatial extent (au): = 892.6108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4362 Y= -2.2998 Z= 0.7915 Tot= 2.8245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0663 YY= -43.6274 ZZ= -45.2132 XY= -7.5779 XZ= -0.6854 YZ= -2.6800 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4307 YY= 6.0082 ZZ= 4.4225 XY= -7.5779 XZ= -0.6854 YZ= -2.6800 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7698 YYY= -6.3269 ZZZ= 1.0508 XYY= -17.9215 XXY= -5.5306 XXZ= 2.0553 XZZ= -0.4520 YZZ= 0.6785 YYZ= 1.5665 XYZ= 2.1416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4328 YYYY= -347.2163 ZZZZ= -78.2086 XXXY= -17.2449 XXXZ= -5.7572 YYYX= -17.0550 YYYZ= -16.1556 ZZZX= 2.2636 ZZZY= -2.1107 XXYY= -181.1872 XXZZ= -126.1292 YYZZ= -74.7584 XXYZ= -4.2996 YYXZ= 0.3890 ZZXY= 1.8464 N-N= 3.775617286337D+02 E-N=-1.728625709396D+03 KE= 4.146334963201D+02 Exact polarizability: 85.758 0.770 68.734 2.225 -1.818 47.517 Approx polarizability: 124.139 6.234 96.894 5.438 -3.701 70.896 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 0.000124918 -0.000408788 0.000638391 2 6 -0.000022040 0.000312023 -0.000613920 3 7 -0.000505219 0.000422181 0.000001108 4 6 0.000008143 -0.000010228 -0.000035291 5 8 -0.000017409 0.000059824 0.000004955 6 7 -0.000078309 -0.000279735 -0.000015269 7 1 -0.000054692 -0.000008105 -0.000016484 8 1 -0.000101276 0.000001053 -0.000002918 9 8 0.000318408 0.000161237 0.000192541 10 6 0.000326993 -0.000298983 -0.000039322 11 1 0.000024689 0.000001151 -0.000074169 12 1 0.000086417 -0.000051844 -0.000135990 13 1 -0.000079372 0.000077114 0.000029727 14 1 -0.000031248 0.000023099 0.000066641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638391 RMS 0.000219207 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3707804994 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000052 0.000014 -0.000044 Rot= 1.000000 -0.000026 -0.000014 -0.000006 Ang= -0.00 deg. 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) = -416.170223325 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55741312D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.92D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.35D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.38 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 -- -19.12634 -19.11336 -14.37702 -14.36181 -10.32476 Alpha occ. eigenvalues -- -10.30717 -10.25111 -10.18952 -1.09375 -1.06802 Alpha occ. eigenvalues -- -0.99532 -0.92371 -0.79486 -0.69513 -0.66580 Alpha occ. eigenvalues -- -0.62795 -0.54482 -0.52584 -0.51342 -0.47500 Alpha occ. eigenvalues -- -0.46421 -0.45111 -0.42395 -0.42038 -0.40472 Alpha occ. eigenvalues -- -0.39882 -0.31034 -0.30821 -0.28798 -0.28201 Alpha virt. eigenvalues -- -0.03259 -0.00872 0.00960 0.01662 0.02332 Alpha virt. eigenvalues -- 0.03121 0.04733 0.05064 0.05733 0.06161 Alpha virt. eigenvalues -- 0.06957 0.08596 0.09113 0.09368 0.10327 Alpha virt. eigenvalues -- 0.11591 0.12238 0.13641 0.14231 0.14385 Alpha virt. eigenvalues -- 0.15649 0.16468 0.17088 0.17913 0.19429 Alpha virt. eigenvalues -- 0.20048 0.20900 0.21359 0.22858 0.23699 Alpha virt. eigenvalues -- 0.24508 0.25991 0.26084 0.26494 0.27390 Alpha virt. eigenvalues -- 0.28805 0.29698 0.30585 0.31140 0.31402 Alpha virt. eigenvalues -- 0.31960 0.32443 0.33540 0.35787 0.38208 Alpha virt. eigenvalues -- 0.39886 0.40582 0.43981 0.45488 0.46097 Alpha virt. eigenvalues -- 0.48578 0.51397 0.52985 0.55602 0.55896 Alpha virt. eigenvalues -- 0.57475 0.59412 0.60904 0.61263 0.63259 Alpha virt. eigenvalues -- 0.63949 0.65221 0.66293 0.67344 0.69788 Alpha virt. eigenvalues -- 0.71316 0.72196 0.72213 0.75631 0.77425 Alpha virt. eigenvalues -- 0.79127 0.80833 0.83139 0.83855 0.84962 Alpha virt. eigenvalues -- 0.86419 0.91528 0.93056 0.95075 0.96212 Alpha virt. eigenvalues -- 1.00290 1.01761 1.02238 1.06692 1.07187 Alpha virt. eigenvalues -- 1.10606 1.10797 1.11377 1.12486 1.14787 Alpha virt. eigenvalues -- 1.15488 1.15723 1.19130 1.22068 1.23534 Alpha virt. eigenvalues -- 1.24649 1.27216 1.30448 1.31494 1.34616 Alpha virt. eigenvalues -- 1.36511 1.37909 1.40422 1.42437 1.45931 Alpha virt. eigenvalues -- 1.47516 1.50665 1.53851 1.59643 1.61777 Alpha virt. eigenvalues -- 1.65425 1.66867 1.71165 1.73103 1.74018 Alpha virt. eigenvalues -- 1.76837 1.81566 1.84203 1.85487 1.87517 Alpha virt. eigenvalues -- 1.89944 1.91795 1.93319 1.97189 1.99535 Alpha virt. eigenvalues -- 2.03987 2.09615 2.13517 2.17858 2.21241 Alpha virt. eigenvalues -- 2.22998 2.25652 2.27861 2.34564 2.37235 Alpha virt. eigenvalues -- 2.41898 2.45012 2.45583 2.55591 2.58774 Alpha virt. eigenvalues -- 2.61700 2.63267 2.65876 2.68537 2.72571 Alpha virt. eigenvalues -- 2.76373 2.79282 2.82856 2.85332 2.89196 Alpha virt. eigenvalues -- 2.91529 2.93757 3.06674 3.14702 3.22114 Alpha virt. eigenvalues -- 3.26205 3.26702 3.30904 3.32551 3.33204 Alpha virt. eigenvalues -- 3.39226 3.41887 3.43994 3.47514 3.49283 Alpha virt. eigenvalues -- 3.50859 3.52175 3.53314 3.57902 3.59015 Alpha virt. eigenvalues -- 3.63179 3.64245 3.66784 3.71180 3.75071 Alpha virt. eigenvalues -- 3.83107 3.89068 3.91902 3.99143 4.10288 Alpha virt. eigenvalues -- 4.21051 4.22769 4.26812 4.43710 4.84968 Alpha virt. eigenvalues -- 4.93268 4.93577 4.96524 4.98555 5.02173 Alpha virt. eigenvalues -- 5.02908 5.06308 5.08091 5.09514 5.12039 Alpha virt. eigenvalues -- 5.14654 5.28047 5.34846 5.37979 5.58111 Alpha virt. eigenvalues -- 5.65218 5.72395 6.08797 6.18939 6.81024 Alpha virt. eigenvalues -- 6.83421 6.84848 6.87298 7.06666 7.08378 Alpha virt. eigenvalues -- 7.22189 7.23181 7.28227 7.29819 23.89396 Alpha virt. eigenvalues -- 23.97651 24.02247 24.19469 35.58599 35.67944 Alpha virt. eigenvalues -- 50.02583 50.06853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345273 -0.113468 0.013130 -0.104576 0.020503 0.283511 2 C -0.113468 5.164408 0.340997 -0.035674 -0.003480 0.006216 3 N 0.013130 0.340997 6.411838 0.355154 -0.030682 -0.050239 4 C -0.104576 -0.035674 0.355154 4.535653 0.337875 0.435477 5 O 0.020503 -0.003480 -0.030682 0.337875 8.208447 -0.057215 6 N 0.283511 0.006216 -0.050239 0.435477 -0.057215 6.482363 7 H -0.065370 0.026739 0.003070 -0.041444 0.009458 0.396032 8 H 0.002202 -0.033285 0.381802 -0.039830 0.007258 0.009851 9 O 0.049282 0.309259 -0.051739 0.005316 0.000662 -0.000115 10 C 0.036239 0.039718 -0.012729 -0.022583 0.004132 -0.049414 11 H -0.017633 -0.013508 -0.000544 0.001476 0.000021 0.006439 12 H -0.052710 0.014663 -0.000478 -0.001785 0.000033 -0.003983 13 H -0.026407 -0.006925 0.000734 -0.002115 -0.000154 -0.001320 14 H 0.482462 -0.070525 0.007298 0.000627 0.001520 -0.069549 7 8 9 10 11 12 1 C -0.065370 0.002202 0.049282 0.036239 -0.017633 -0.052710 2 C 0.026739 -0.033285 0.309259 0.039718 -0.013508 0.014663 3 N 0.003070 0.381802 -0.051739 -0.012729 -0.000544 -0.000478 4 C -0.041444 -0.039830 0.005316 -0.022583 0.001476 -0.001785 5 O 0.009458 0.007258 0.000662 0.004132 0.000021 0.000033 6 N 0.396032 0.009851 -0.000115 -0.049414 0.006439 -0.003983 7 H 0.419399 0.000061 -0.000330 0.002311 -0.000166 0.001887 8 H 0.000061 0.393953 0.010303 0.003477 -0.000051 0.000036 9 O -0.000330 0.010303 8.186076 -0.040661 0.001326 -0.000179 10 C 0.002311 0.003477 -0.040661 5.290959 0.404998 0.414560 11 H -0.000166 -0.000051 0.001326 0.404998 0.514796 -0.026407 12 H 0.001887 0.000036 -0.000179 0.414560 -0.026407 0.566994 13 H 0.000208 -0.000104 0.000174 0.410381 -0.024463 -0.029365 14 H -0.003313 -0.000279 -0.004970 -0.050617 -0.002755 -0.006475 13 14 1 C -0.026407 0.482462 2 C -0.006925 -0.070525 3 N 0.000734 0.007298 4 C -0.002115 0.000627 5 O -0.000154 0.001520 6 N -0.001320 -0.069549 7 H 0.000208 -0.003313 8 H -0.000104 -0.000279 9 O 0.000174 -0.004970 10 C 0.410381 -0.050617 11 H -0.024463 -0.002755 12 H -0.029365 -0.006475 13 H 0.536356 0.006504 14 H 0.006504 0.591953 Mulliken charges: 1 1 C 0.147563 2 C 0.374866 3 N -0.367612 4 C 0.576429 5 O -0.498379 6 N -0.388053 7 H 0.251459 8 H 0.264605 9 O -0.464403 10 C -0.430772 11 H 0.156472 12 H 0.123209 13 H 0.136497 14 H 0.118119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265682 2 C 0.374866 3 N -0.103007 4 C 0.576429 5 O -0.498379 6 N -0.136594 9 O -0.464403 10 C -0.014594 APT charges: 1 1 C 0.245178 2 C 1.064189 3 N -0.808928 4 C 1.408677 5 O -0.887248 6 N -0.697271 7 H 0.212305 8 H 0.233105 9 O -0.794267 10 C 0.042984 11 H 0.017393 12 H -0.007503 13 H 0.003931 14 H -0.032543 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212635 2 C 1.064189 3 N -0.575823 4 C 1.408677 5 O -0.887248 6 N -0.484966 9 O -0.794267 10 C 0.056804 Electronic spatial extent (au): = 893.2936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4329 Y= -2.2918 Z= 0.7870 Tot= 2.8152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0561 YY= -43.6213 ZZ= -45.2235 XY= -7.5779 XZ= -0.6875 YZ= -2.6826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4225 YY= 6.0123 ZZ= 4.4102 XY= -7.5779 XZ= -0.6875 YZ= -2.6826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7667 YYY= -6.3251 ZZZ= 1.0851 XYY= -17.9305 XXY= -5.5156 XXZ= 2.0447 XZZ= -0.4601 YZZ= 0.6946 YYZ= 1.5517 XYZ= 2.1519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7984 YYYY= -347.5039 ZZZZ= -78.3189 XXXY= -17.2174 XXXZ= -5.7754 YYYX= -17.0663 YYYZ= -16.1029 ZZZX= 2.3250 ZZZY= -2.1285 XXYY= -181.1764 XXZZ= -126.2450 YYZZ= -74.8799 XXYZ= -4.2953 YYXZ= 0.3833 ZZXY= 1.9033 N-N= 3.773707804994D+02 E-N=-1.728234345238D+03 KE= 4.146180627196D+02 Exact polarizability: 85.823 0.755 68.792 2.219 -1.809 47.538 Approx polarizability: 124.268 6.215 96.994 5.444 -3.677 70.924 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 -0.000124687 0.000402694 -0.000636532 2 6 0.000023181 -0.000305130 0.000614063 3 7 0.000502995 -0.000419685 0.000000088 4 6 -0.000008425 0.000010697 0.000036276 5 8 0.000017548 -0.000059852 -0.000003213 6 7 0.000078167 0.000278224 0.000015743 7 1 0.000055354 0.000008499 0.000015480 8 1 0.000101721 -0.000002283 0.000005697 9 8 -0.000319370 -0.000161965 -0.000191552 10 6 -0.000325159 0.000294636 0.000033804 11 1 -0.000026015 -0.000001286 0.000072424 12 1 -0.000086917 0.000056276 0.000131576 13 1 0.000080023 -0.000076760 -0.000025835 14 1 0.000031586 -0.000024064 -0.000068020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636532 RMS 0.000218076 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5040080735 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000012 0.000015 0.000030 Rot= 1.000000 -0.000006 0.000005 -0.000023 Ang= -0.00 deg. 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) = -416.170221644 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55569744D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.98D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.63D-06 3.37D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12640 -19.11331 -14.37691 -14.36168 -10.32466 Alpha occ. eigenvalues -- -10.30716 -10.25084 -10.18942 -1.09390 -1.06804 Alpha occ. eigenvalues -- -0.99569 -0.92385 -0.79530 -0.69533 -0.66606 Alpha occ. eigenvalues -- -0.62803 -0.54518 -0.52584 -0.51346 -0.47521 Alpha occ. eigenvalues -- -0.46428 -0.45119 -0.42414 -0.42028 -0.40480 Alpha occ. eigenvalues -- -0.39889 -0.31040 -0.30819 -0.28796 -0.28200 Alpha virt. eigenvalues -- -0.03270 -0.00879 0.00961 0.01662 0.02331 Alpha virt. eigenvalues -- 0.03130 0.04737 0.05069 0.05737 0.06163 Alpha virt. eigenvalues -- 0.06955 0.08596 0.09114 0.09372 0.10334 Alpha virt. eigenvalues -- 0.11589 0.12244 0.13648 0.14267 0.14400 Alpha virt. eigenvalues -- 0.15656 0.16472 0.17090 0.17921 0.19443 Alpha virt. eigenvalues -- 0.20053 0.20924 0.21370 0.22885 0.23710 Alpha virt. eigenvalues -- 0.24508 0.25994 0.26095 0.26507 0.27384 Alpha virt. eigenvalues -- 0.28797 0.29708 0.30584 0.31145 0.31402 Alpha virt. eigenvalues -- 0.31982 0.32463 0.33541 0.35812 0.38223 Alpha virt. eigenvalues -- 0.39895 0.40587 0.44002 0.45521 0.46095 Alpha virt. eigenvalues -- 0.48594 0.51437 0.52988 0.55625 0.55898 Alpha virt. eigenvalues -- 0.57482 0.59415 0.60893 0.61273 0.63263 Alpha virt. eigenvalues -- 0.63959 0.65233 0.66289 0.67348 0.69777 Alpha virt. eigenvalues -- 0.71323 0.72201 0.72206 0.75627 0.77436 Alpha virt. eigenvalues -- 0.79124 0.80844 0.83172 0.83851 0.84973 Alpha virt. eigenvalues -- 0.86415 0.91556 0.93128 0.95140 0.96196 Alpha virt. eigenvalues -- 1.00309 1.01770 1.02261 1.06682 1.07240 Alpha virt. eigenvalues -- 1.10615 1.10797 1.11403 1.12475 1.14800 Alpha virt. eigenvalues -- 1.15470 1.15742 1.19135 1.22091 1.23537 Alpha virt. eigenvalues -- 1.24633 1.27235 1.30478 1.31518 1.34632 Alpha virt. eigenvalues -- 1.36530 1.37955 1.40483 1.42474 1.45956 Alpha virt. eigenvalues -- 1.47556 1.50702 1.53928 1.59715 1.61849 Alpha virt. eigenvalues -- 1.65452 1.66863 1.71202 1.73113 1.73990 Alpha virt. eigenvalues -- 1.76889 1.81573 1.84259 1.85527 1.87468 Alpha virt. eigenvalues -- 1.90004 1.91816 1.93362 1.97199 1.99532 Alpha virt. eigenvalues -- 2.04079 2.09638 2.13609 2.17884 2.21265 Alpha virt. eigenvalues -- 2.22999 2.25736 2.27914 2.34565 2.37303 Alpha virt. eigenvalues -- 2.41948 2.45082 2.45612 2.55568 2.58776 Alpha virt. eigenvalues -- 2.61730 2.63352 2.65899 2.68517 2.72555 Alpha virt. eigenvalues -- 2.76468 2.79337 2.82933 2.85351 2.89186 Alpha virt. eigenvalues -- 2.91573 2.93895 3.06676 3.14735 3.22204 Alpha virt. eigenvalues -- 3.26170 3.26776 3.30944 3.32565 3.33231 Alpha virt. eigenvalues -- 3.39310 3.41933 3.44044 3.47572 3.49309 Alpha virt. eigenvalues -- 3.50890 3.52255 3.53337 3.57880 3.59066 Alpha virt. eigenvalues -- 3.63157 3.64208 3.66808 3.71316 3.75157 Alpha virt. eigenvalues -- 3.83185 3.89093 3.91914 3.99184 4.10307 Alpha virt. eigenvalues -- 4.21107 4.22855 4.26916 4.44146 4.85184 Alpha virt. eigenvalues -- 4.93345 4.93594 4.96517 4.98695 5.02220 Alpha virt. eigenvalues -- 5.02935 5.06294 5.08134 5.09558 5.12045 Alpha virt. eigenvalues -- 5.14811 5.28052 5.34923 5.38052 5.58263 Alpha virt. eigenvalues -- 5.65290 5.72536 6.08825 6.18965 6.81025 Alpha virt. eigenvalues -- 6.83432 6.84852 6.87305 7.06701 7.08395 Alpha virt. eigenvalues -- 7.22195 7.23187 7.28247 7.29833 23.89583 Alpha virt. eigenvalues -- 23.97677 24.02293 24.19577 35.58616 35.68036 Alpha virt. eigenvalues -- 50.02605 50.06855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352671 -0.116705 0.013232 -0.104378 0.020678 0.282451 2 C -0.116705 5.165965 0.341359 -0.035576 -0.003551 0.007152 3 N 0.013232 0.341359 6.411117 0.355370 -0.030690 -0.050707 4 C -0.104378 -0.035576 0.355370 4.536107 0.337723 0.435758 5 O 0.020678 -0.003551 -0.030690 0.337723 8.208335 -0.057112 6 N 0.282451 0.007152 -0.050707 0.435758 -0.057112 6.481194 7 H -0.065454 0.026764 0.003110 -0.041554 0.009470 0.396181 8 H 0.002138 -0.033270 0.381808 -0.040004 0.007266 0.009924 9 O 0.049656 0.308889 -0.051662 0.005298 0.000667 -0.000115 10 C 0.033669 0.040295 -0.012886 -0.022690 0.004151 -0.049435 11 H -0.017721 -0.013847 -0.000557 0.001500 0.000021 0.006489 12 H -0.053071 0.014856 -0.000482 -0.001777 0.000033 -0.003970 13 H -0.026315 -0.006815 0.000752 -0.002107 -0.000154 -0.001293 14 H 0.483130 -0.070934 0.007414 0.000629 0.001519 -0.069894 7 8 9 10 11 12 1 C -0.065454 0.002138 0.049656 0.033669 -0.017721 -0.053071 2 C 0.026764 -0.033270 0.308889 0.040295 -0.013847 0.014856 3 N 0.003110 0.381808 -0.051662 -0.012886 -0.000557 -0.000482 4 C -0.041554 -0.040004 0.005298 -0.022690 0.001500 -0.001777 5 O 0.009470 0.007266 0.000667 0.004151 0.000021 0.000033 6 N 0.396181 0.009924 -0.000115 -0.049435 0.006489 -0.003970 7 H 0.419763 0.000058 -0.000330 0.002279 -0.000169 0.001898 8 H 0.000058 0.394077 0.010303 0.003523 -0.000051 0.000036 9 O -0.000330 0.010303 8.186137 -0.040798 0.001379 -0.000179 10 C 0.002279 0.003523 -0.040798 5.293419 0.405108 0.414694 11 H -0.000169 -0.000051 0.001379 0.405108 0.514901 -0.026416 12 H 0.001898 0.000036 -0.000179 0.414694 -0.026416 0.567082 13 H 0.000202 -0.000103 0.000176 0.410222 -0.024440 -0.029333 14 H -0.003376 -0.000277 -0.005014 -0.051020 -0.002825 -0.006567 13 14 1 C -0.026315 0.483130 2 C -0.006815 -0.070934 3 N 0.000752 0.007414 4 C -0.002107 0.000629 5 O -0.000154 0.001519 6 N -0.001293 -0.069894 7 H 0.000202 -0.003376 8 H -0.000103 -0.000277 9 O 0.000176 -0.005014 10 C 0.410222 -0.051020 11 H -0.024440 -0.002825 12 H -0.029333 -0.006567 13 H 0.536253 0.006539 14 H 0.006539 0.592692 Mulliken charges: 1 1 C 0.146018 2 C 0.375418 3 N -0.367177 4 C 0.575701 5 O -0.498357 6 N -0.386621 7 H 0.251159 8 H 0.264573 9 O -0.464407 10 C -0.430530 11 H 0.156628 12 H 0.123194 13 H 0.136417 14 H 0.117984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264002 2 C 0.375418 3 N -0.102604 4 C 0.575701 5 O -0.498357 6 N -0.135462 9 O -0.464407 10 C -0.014291 APT charges: 1 1 C 0.244541 2 C 1.064397 3 N -0.808881 4 C 1.409036 5 O -0.887284 6 N -0.697148 7 H 0.212129 8 H 0.232969 9 O -0.794120 10 C 0.043110 11 H 0.017295 12 H -0.007433 13 H 0.004039 14 H -0.032651 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211890 2 C 1.064397 3 N -0.575912 4 C 1.409036 5 O -0.887284 6 N -0.485018 9 O -0.794120 10 C 0.057011 Electronic spatial extent (au): = 892.8443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4391 Y= -2.2935 Z= 0.7902 Tot= 2.8206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0703 YY= -43.6272 ZZ= -45.2158 XY= -7.5824 XZ= -0.6832 YZ= -2.6842 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4325 YY= 6.0106 ZZ= 4.4219 XY= -7.5824 XZ= -0.6832 YZ= -2.6842 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7546 YYY= -6.3318 ZZZ= 1.0627 XYY= -17.8877 XXY= -5.4883 XXZ= 2.0576 XZZ= -0.4544 YZZ= 0.6802 YYZ= 1.5642 XYZ= 2.1446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.8234 YYYY= -347.3197 ZZZZ= -78.2479 XXXY= -17.1861 XXXZ= -5.7435 YYYX= -17.1001 YYYZ= -16.1004 ZZZX= 2.2480 ZZZY= -2.1170 XXYY= -181.1215 XXZZ= -126.1768 YYZZ= -74.7880 XXYZ= -4.3032 YYXZ= 0.3848 ZZXY= 1.8860 N-N= 3.775040080735D+02 E-N=-1.728506326221D+03 KE= 4.146289372882D+02 Exact polarizability: 85.790 0.752 68.753 2.234 -1.815 47.524 Approx polarizability: 124.216 6.210 96.933 5.461 -3.690 70.904 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 0.000013447 0.000588310 0.000101446 2 6 -0.000215873 -0.000021819 0.000056058 3 7 0.000593929 0.000494551 -0.000022500 4 6 -0.000014355 -0.000010861 0.000052000 5 8 0.000116353 -0.000167175 0.000032392 6 7 -0.000854736 -0.000954331 0.000088123 7 1 -0.000120975 -0.000070273 -0.000049857 8 1 0.000146597 0.000084759 0.000007928 9 8 -0.000221751 -0.000119268 -0.000028495 10 6 0.000636599 0.000254295 -0.000151769 11 1 0.000159488 -0.000164142 -0.000157858 12 1 -0.000142990 0.000020241 0.000042006 13 1 -0.000070430 -0.000055687 0.000013685 14 1 -0.000025302 0.000121401 0.000016841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954331 RMS 0.000285819 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4285582355 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000012 -0.000015 -0.000030 Rot= 1.000000 0.000006 -0.000005 0.000023 Ang= 0.00 deg. 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) = -416.170221654 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55424614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.77D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.66D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.56D-06 3.18D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12598 -19.11342 -14.37696 -14.36193 -10.32486 Alpha occ. eigenvalues -- -10.30676 -10.25104 -10.18960 -1.09382 -1.06800 Alpha occ. eigenvalues -- -0.99535 -0.92367 -0.79503 -0.69538 -0.66588 Alpha occ. eigenvalues -- -0.62782 -0.54487 -0.52594 -0.51363 -0.47499 Alpha occ. eigenvalues -- -0.46410 -0.45109 -0.42397 -0.42049 -0.40463 Alpha occ. eigenvalues -- -0.39877 -0.31031 -0.30818 -0.28800 -0.28201 Alpha virt. eigenvalues -- -0.03243 -0.00873 0.00962 0.01664 0.02332 Alpha virt. eigenvalues -- 0.03118 0.04739 0.05059 0.05733 0.06160 Alpha virt. eigenvalues -- 0.06960 0.08593 0.09121 0.09368 0.10327 Alpha virt. eigenvalues -- 0.11595 0.12236 0.13647 0.14218 0.14380 Alpha virt. eigenvalues -- 0.15653 0.16495 0.17088 0.17911 0.19420 Alpha virt. eigenvalues -- 0.20042 0.20899 0.21355 0.22853 0.23702 Alpha virt. eigenvalues -- 0.24511 0.26027 0.26082 0.26494 0.27403 Alpha virt. eigenvalues -- 0.28795 0.29698 0.30589 0.31160 0.31413 Alpha virt. eigenvalues -- 0.31977 0.32443 0.33532 0.35808 0.38223 Alpha virt. eigenvalues -- 0.39900 0.40582 0.44002 0.45507 0.46106 Alpha virt. eigenvalues -- 0.48556 0.51444 0.52992 0.55584 0.55907 Alpha virt. eigenvalues -- 0.57462 0.59386 0.60903 0.61255 0.63266 Alpha virt. eigenvalues -- 0.63949 0.65229 0.66293 0.67351 0.69788 Alpha virt. eigenvalues -- 0.71317 0.72206 0.72255 0.75630 0.77416 Alpha virt. eigenvalues -- 0.79136 0.80817 0.83142 0.83840 0.84985 Alpha virt. eigenvalues -- 0.86433 0.91549 0.93068 0.95032 0.96197 Alpha virt. eigenvalues -- 1.00282 1.01784 1.02263 1.06700 1.07168 Alpha virt. eigenvalues -- 1.10641 1.10791 1.11396 1.12480 1.14810 Alpha virt. eigenvalues -- 1.15491 1.15746 1.19170 1.22073 1.23565 Alpha virt. eigenvalues -- 1.24653 1.27212 1.30459 1.31535 1.34590 Alpha virt. eigenvalues -- 1.36572 1.37926 1.40429 1.42469 1.45898 Alpha virt. eigenvalues -- 1.47497 1.50703 1.53882 1.59600 1.61813 Alpha virt. eigenvalues -- 1.65420 1.66892 1.71152 1.73164 1.74047 Alpha virt. eigenvalues -- 1.76846 1.81598 1.84299 1.85405 1.87526 Alpha virt. eigenvalues -- 1.89940 1.91850 1.93320 1.97140 1.99525 Alpha virt. eigenvalues -- 2.04039 2.09633 2.13518 2.17875 2.21289 Alpha virt. eigenvalues -- 2.23022 2.25666 2.27803 2.34567 2.37258 Alpha virt. eigenvalues -- 2.42047 2.44983 2.45479 2.55607 2.58779 Alpha virt. eigenvalues -- 2.61758 2.63274 2.65834 2.68553 2.72591 Alpha virt. eigenvalues -- 2.76368 2.79273 2.82865 2.85364 2.89249 Alpha virt. eigenvalues -- 2.91618 2.93876 3.06669 3.14714 3.22182 Alpha virt. eigenvalues -- 3.26190 3.26712 3.30883 3.32560 3.33219 Alpha virt. eigenvalues -- 3.39322 3.41893 3.43968 3.47470 3.49333 Alpha virt. eigenvalues -- 3.50822 3.52205 3.53319 3.57876 3.59057 Alpha virt. eigenvalues -- 3.63128 3.64108 3.66827 3.71314 3.75126 Alpha virt. eigenvalues -- 3.83124 3.89110 3.91932 3.99072 4.10325 Alpha virt. eigenvalues -- 4.21116 4.22744 4.26999 4.43853 4.84909 Alpha virt. eigenvalues -- 4.93246 4.93587 4.96539 4.98541 5.02154 Alpha virt. eigenvalues -- 5.02874 5.06336 5.08127 5.09502 5.12041 Alpha virt. eigenvalues -- 5.14564 5.28255 5.34907 5.38012 5.58010 Alpha virt. eigenvalues -- 5.65317 5.72452 6.08860 6.18995 6.81055 Alpha virt. eigenvalues -- 6.83431 6.84894 6.87295 7.06697 7.08403 Alpha virt. eigenvalues -- 7.22199 7.23195 7.28283 7.29827 23.89451 Alpha virt. eigenvalues -- 23.97646 24.02337 24.19509 35.58637 35.67919 Alpha virt. eigenvalues -- 50.02623 50.06878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343900 -0.113412 0.012629 -0.104384 0.020309 0.283685 2 C -0.113412 5.165989 0.341210 -0.035491 -0.003392 0.005873 3 N 0.012629 0.341210 6.411226 0.355231 -0.030608 -0.049868 4 C -0.104384 -0.035491 0.355231 4.535265 0.338030 0.435212 5 O 0.020309 -0.003392 -0.030608 0.338030 8.208190 -0.057331 6 N 0.283685 0.005873 -0.049868 0.435212 -0.057331 6.483266 7 H -0.065009 0.026694 0.003049 -0.041376 0.009477 0.395763 8 H 0.002196 -0.033485 0.381811 -0.039690 0.007250 0.009834 9 O 0.049493 0.308680 -0.051899 0.005315 0.000658 -0.000014 10 C 0.036001 0.039236 -0.012651 -0.022579 0.004126 -0.049151 11 H -0.017582 -0.013213 -0.000538 0.001466 0.000021 0.006413 12 H -0.052983 0.014639 -0.000482 -0.001800 0.000035 -0.004042 13 H -0.026267 -0.007052 0.000762 -0.002100 -0.000154 -0.001267 14 H 0.482899 -0.071078 0.007397 0.000609 0.001520 -0.069519 7 8 9 10 11 12 1 C -0.065009 0.002196 0.049493 0.036001 -0.017582 -0.052983 2 C 0.026694 -0.033485 0.308680 0.039236 -0.013213 0.014639 3 N 0.003049 0.381811 -0.051899 -0.012651 -0.000538 -0.000482 4 C -0.041376 -0.039690 0.005315 -0.022579 0.001466 -0.001800 5 O 0.009477 0.007250 0.000658 0.004126 0.000021 0.000035 6 N 0.395763 0.009834 -0.000014 -0.049151 0.006413 -0.004042 7 H 0.419108 0.000061 -0.000330 0.002285 -0.000165 0.001894 8 H 0.000061 0.394019 0.010354 0.003506 -0.000050 0.000037 9 O -0.000330 0.010354 8.187241 -0.040649 0.001255 -0.000166 10 C 0.002285 0.003506 -0.040649 5.291341 0.404890 0.414711 11 H -0.000165 -0.000050 0.001255 0.404890 0.514676 -0.026416 12 H 0.001894 0.000037 -0.000166 0.414711 -0.026416 0.567469 13 H 0.000204 -0.000104 0.000163 0.410386 -0.024440 -0.029407 14 H -0.003321 -0.000282 -0.005059 -0.050625 -0.002747 -0.006572 13 14 1 C -0.026267 0.482899 2 C -0.007052 -0.071078 3 N 0.000762 0.007397 4 C -0.002100 0.000609 5 O -0.000154 0.001520 6 N -0.001267 -0.069519 7 H 0.000204 -0.003321 8 H -0.000104 -0.000282 9 O 0.000163 -0.005059 10 C 0.410386 -0.050625 11 H -0.024440 -0.002747 12 H -0.029407 -0.006572 13 H 0.536232 0.006506 14 H 0.006506 0.592032 Mulliken charges: 1 1 C 0.148526 2 C 0.374802 3 N -0.367268 4 C 0.576293 5 O -0.498130 6 N -0.388855 7 H 0.251665 8 H 0.264544 9 O -0.465041 10 C -0.430826 11 H 0.156429 12 H 0.123083 13 H 0.136538 14 H 0.118239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266765 2 C 0.374802 3 N -0.102724 4 C 0.576293 5 O -0.498130 6 N -0.137190 9 O -0.465041 10 C -0.014776 APT charges: 1 1 C 0.244435 2 C 1.063322 3 N -0.808304 4 C 1.409128 5 O -0.887276 6 N -0.697334 7 H 0.212624 8 H 0.233021 9 O -0.794496 10 C 0.043448 11 H 0.017585 12 H -0.007799 13 H 0.003931 14 H -0.032286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212149 2 C 1.063322 3 N -0.575282 4 C 1.409128 5 O -0.887276 6 N -0.484710 9 O -0.794496 10 C 0.057165 Electronic spatial extent (au): = 893.0602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4300 Y= -2.2980 Z= 0.7883 Tot= 2.8191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0522 YY= -43.6215 ZZ= -45.2208 XY= -7.5733 XZ= -0.6897 YZ= -2.6784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4207 YY= 6.0100 ZZ= 4.4107 XY= -7.5733 XZ= -0.6897 YZ= -2.6784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7817 YYY= -6.3201 ZZZ= 1.0732 XYY= -17.9643 XXY= -5.5580 XXZ= 2.0424 XZZ= -0.4577 YZZ= 0.6929 YYZ= 1.5540 XYZ= 2.1489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4081 YYYY= -347.4001 ZZZZ= -78.2794 XXXY= -17.2763 XXXZ= -5.7895 YYYX= -17.0209 YYYZ= -16.1582 ZZZX= 2.3406 ZZZY= -2.1222 XXYY= -181.2420 XXZZ= -126.1976 YYZZ= -74.8503 XXYZ= -4.2916 YYXZ= 0.3875 ZZXY= 1.8637 N-N= 3.774285582355D+02 E-N=-1.728353838509D+03 KE= 4.146226314066D+02 Exact polarizability: 85.792 0.773 68.773 2.210 -1.811 47.531 Approx polarizability: 124.192 6.240 96.955 5.421 -3.688 70.916 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 -0.000008691 -0.000587024 -0.000099537 2 6 0.000218037 0.000022684 -0.000055213 3 7 -0.000596873 -0.000488898 0.000022654 4 6 0.000013653 0.000008184 -0.000050518 5 8 -0.000116590 0.000167260 -0.000030745 6 7 0.000847803 0.000950352 -0.000087830 7 1 0.000120842 0.000070550 0.000048565 8 1 -0.000145793 -0.000086079 -0.000004870 9 8 0.000222092 0.000119192 0.000029587 10 6 -0.000629251 -0.000256030 0.000148445 11 1 -0.000164917 0.000160321 0.000154807 12 1 0.000143346 -0.000015135 -0.000045175 13 1 0.000070496 0.000057291 -0.000012502 14 1 0.000025846 -0.000122668 -0.000017670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950352 RMS 0.000284486 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5349249948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000101 -0.000027 -0.000026 Rot= 1.000000 0.000002 -0.000003 0.000003 Ang= 0.00 deg. 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) = -416.170221108 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55393238D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.78D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.79D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.54D-06 3.25D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.78D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12636 -19.11303 -14.37688 -14.36167 -10.32432 Alpha occ. eigenvalues -- -10.30710 -10.25105 -10.18965 -1.09407 -1.06808 Alpha occ. eigenvalues -- -0.99571 -0.92384 -0.79523 -0.69560 -0.66601 Alpha occ. eigenvalues -- -0.62823 -0.54508 -0.52579 -0.51365 -0.47510 Alpha occ. eigenvalues -- -0.46420 -0.45112 -0.42409 -0.42048 -0.40476 Alpha occ. eigenvalues -- -0.39888 -0.31025 -0.30820 -0.28798 -0.28205 Alpha virt. eigenvalues -- -0.03266 -0.00873 0.00966 0.01659 0.02331 Alpha virt. eigenvalues -- 0.03153 0.04743 0.05063 0.05738 0.06158 Alpha virt. eigenvalues -- 0.06961 0.08594 0.09118 0.09367 0.10327 Alpha virt. eigenvalues -- 0.11595 0.12236 0.13649 0.14247 0.14388 Alpha virt. eigenvalues -- 0.15648 0.16492 0.17086 0.17911 0.19473 Alpha virt. eigenvalues -- 0.20045 0.20917 0.21364 0.22857 0.23707 Alpha virt. eigenvalues -- 0.24513 0.26006 0.26099 0.26494 0.27393 Alpha virt. eigenvalues -- 0.28802 0.29696 0.30594 0.31155 0.31410 Alpha virt. eigenvalues -- 0.31999 0.32488 0.33550 0.35823 0.38224 Alpha virt. eigenvalues -- 0.39905 0.40597 0.44052 0.45542 0.46119 Alpha virt. eigenvalues -- 0.48570 0.51427 0.52981 0.55578 0.55904 Alpha virt. eigenvalues -- 0.57469 0.59394 0.60888 0.61250 0.63264 Alpha virt. eigenvalues -- 0.63950 0.65250 0.66298 0.67340 0.69777 Alpha virt. eigenvalues -- 0.71327 0.72206 0.72231 0.75650 0.77457 Alpha virt. eigenvalues -- 0.79122 0.80829 0.83171 0.83841 0.84984 Alpha virt. eigenvalues -- 0.86439 0.91585 0.93072 0.95083 0.96207 Alpha virt. eigenvalues -- 1.00312 1.01781 1.02260 1.06703 1.07210 Alpha virt. eigenvalues -- 1.10646 1.10797 1.11394 1.12476 1.14815 Alpha virt. eigenvalues -- 1.15498 1.15734 1.19139 1.22090 1.23554 Alpha virt. eigenvalues -- 1.24640 1.27203 1.30489 1.31543 1.34631 Alpha virt. eigenvalues -- 1.36550 1.37953 1.40454 1.42478 1.45969 Alpha virt. eigenvalues -- 1.47543 1.50710 1.53919 1.59710 1.61817 Alpha virt. eigenvalues -- 1.65457 1.66884 1.71194 1.73151 1.74018 Alpha virt. eigenvalues -- 1.76845 1.81602 1.84276 1.85553 1.87547 Alpha virt. eigenvalues -- 1.90074 1.91812 1.93376 1.97185 1.99635 Alpha virt. eigenvalues -- 2.04061 2.09650 2.13553 2.17861 2.21293 Alpha virt. eigenvalues -- 2.23025 2.25678 2.27849 2.34563 2.37293 Alpha virt. eigenvalues -- 2.42026 2.45016 2.45594 2.55629 2.58796 Alpha virt. eigenvalues -- 2.61720 2.63431 2.65846 2.68564 2.72558 Alpha virt. eigenvalues -- 2.76396 2.79290 2.82892 2.85386 2.89233 Alpha virt. eigenvalues -- 2.91658 2.93856 3.06569 3.14684 3.22158 Alpha virt. eigenvalues -- 3.26179 3.26685 3.30926 3.32569 3.33260 Alpha virt. eigenvalues -- 3.39339 3.41910 3.44015 3.47497 3.49320 Alpha virt. eigenvalues -- 3.50970 3.52223 3.53308 3.57895 3.59078 Alpha virt. eigenvalues -- 3.63144 3.64140 3.66818 3.71345 3.75191 Alpha virt. eigenvalues -- 3.83218 3.89144 3.91913 3.99154 4.10274 Alpha virt. eigenvalues -- 4.21110 4.22774 4.27009 4.43846 4.85329 Alpha virt. eigenvalues -- 4.93321 4.93598 4.96521 4.98614 5.02190 Alpha virt. eigenvalues -- 5.02941 5.06352 5.08131 5.09542 5.12070 Alpha virt. eigenvalues -- 5.14677 5.28156 5.34911 5.38136 5.58346 Alpha virt. eigenvalues -- 5.65454 5.72638 6.08896 6.19051 6.81039 Alpha virt. eigenvalues -- 6.83464 6.84862 6.87329 7.06740 7.08421 Alpha virt. eigenvalues -- 7.22208 7.23200 7.28258 7.29878 23.89532 Alpha virt. eigenvalues -- 23.97689 24.02391 24.19611 35.58621 35.68083 Alpha virt. eigenvalues -- 50.02641 50.06900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347523 -0.115232 0.013355 -0.104465 0.020582 0.283283 2 C -0.115232 5.166468 0.340979 -0.035384 -0.003365 0.006594 3 N 0.013355 0.340979 6.410186 0.355507 -0.030722 -0.050709 4 C -0.104465 -0.035384 0.355507 4.536608 0.337498 0.435451 5 O 0.020582 -0.003365 -0.030722 0.337498 8.209318 -0.057403 6 N 0.283283 0.006594 -0.050709 0.435451 -0.057403 6.481917 7 H -0.065349 0.026805 0.003080 -0.041560 0.009510 0.396007 8 H 0.002235 -0.033380 0.381846 -0.040128 0.007256 0.009945 9 O 0.049527 0.308732 -0.051652 0.005381 0.000661 -0.000035 10 C 0.035272 0.039877 -0.012679 -0.022668 0.004126 -0.049090 11 H -0.017500 -0.013457 -0.000549 0.001480 0.000021 0.006410 12 H -0.052977 0.014703 -0.000481 -0.001792 0.000034 -0.003985 13 H -0.026254 -0.006960 0.000746 -0.002123 -0.000154 -0.001281 14 H 0.483055 -0.070983 0.007391 0.000606 0.001526 -0.069758 7 8 9 10 11 12 1 C -0.065349 0.002235 0.049527 0.035272 -0.017500 -0.052977 2 C 0.026805 -0.033380 0.308732 0.039877 -0.013457 0.014703 3 N 0.003080 0.381846 -0.051652 -0.012679 -0.000549 -0.000481 4 C -0.041560 -0.040128 0.005381 -0.022668 0.001480 -0.001792 5 O 0.009510 0.007256 0.000661 0.004126 0.000021 0.000034 6 N 0.396007 0.009945 -0.000035 -0.049090 0.006410 -0.003985 7 H 0.419424 0.000056 -0.000328 0.002301 -0.000164 0.001885 8 H 0.000056 0.394191 0.010329 0.003506 -0.000050 0.000036 9 O -0.000328 0.010329 8.186212 -0.040636 0.001299 -0.000169 10 C 0.002301 0.003506 -0.040636 5.291368 0.404923 0.414698 11 H -0.000164 -0.000050 0.001299 0.404923 0.514711 -0.026404 12 H 0.001885 0.000036 -0.000169 0.414698 -0.026404 0.567185 13 H 0.000205 -0.000104 0.000165 0.410308 -0.024451 -0.029370 14 H -0.003327 -0.000281 -0.005037 -0.050736 -0.002758 -0.006551 13 14 1 C -0.026254 0.483055 2 C -0.006960 -0.070983 3 N 0.000746 0.007391 4 C -0.002123 0.000606 5 O -0.000154 0.001526 6 N -0.001281 -0.069758 7 H 0.000205 -0.003327 8 H -0.000104 -0.000281 9 O 0.000165 -0.005037 10 C 0.410308 -0.050736 11 H -0.024451 -0.002758 12 H -0.029370 -0.006551 13 H 0.536219 0.006505 14 H 0.006505 0.592152 Mulliken charges: 1 1 C 0.146943 2 C 0.374603 3 N -0.366299 4 C 0.575589 5 O -0.498888 6 N -0.387347 7 H 0.251454 8 H 0.264543 9 O -0.464449 10 C -0.430569 11 H 0.156490 12 H 0.123187 13 H 0.136548 14 H 0.118195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265137 2 C 0.374603 3 N -0.101756 4 C 0.575589 5 O -0.498888 6 N -0.135893 9 O -0.464449 10 C -0.014344 APT charges: 1 1 C 0.244192 2 C 1.064499 3 N -0.808525 4 C 1.408399 5 O -0.887581 6 N -0.697129 7 H 0.212392 8 H 0.232861 9 O -0.794081 10 C 0.043435 11 H 0.017511 12 H -0.007625 13 H 0.003955 14 H -0.032302 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211890 2 C 1.064499 3 N -0.575665 4 C 1.408399 5 O -0.887581 6 N -0.484737 9 O -0.794081 10 C 0.057276 Electronic spatial extent (au): = 892.7809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -2.2948 Z= 0.7895 Tot= 2.8231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0626 YY= -43.6354 ZZ= -45.2126 XY= -7.5764 XZ= -0.6910 YZ= -2.6757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4257 YY= 6.0015 ZZ= 4.4243 XY= -7.5764 XZ= -0.6910 YZ= -2.6757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8529 YYY= -6.3413 ZZZ= 1.0772 XYY= -17.9205 XXY= -5.5162 XXZ= 2.0442 XZZ= -0.4546 YZZ= 0.6904 YYZ= 1.5570 XYZ= 2.1538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6606 YYYY= -347.2889 ZZZZ= -78.2498 XXXY= -17.2733 XXXZ= -5.7792 YYYX= -17.0318 YYYZ= -16.1083 ZZZX= 2.3256 ZZZY= -2.1539 XXYY= -181.1026 XXZZ= -126.1997 YYZZ= -74.7820 XXYZ= -4.3089 YYXZ= 0.3879 ZZXY= 1.8740 N-N= 3.775349249948D+02 E-N=-1.728570727453D+03 KE= 4.146319997594D+02 Exact polarizability: 85.787 0.770 68.731 2.212 -1.807 47.518 Approx polarizability: 124.180 6.254 96.884 5.423 -3.678 70.895 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 0.000207964 -0.000433642 -0.000059128 2 6 -0.000209585 0.000072984 -0.000018666 3 7 0.000311578 0.001366562 -0.000211463 4 6 -0.000351539 -0.000237927 -0.000077194 5 8 -0.000624565 0.000091322 -0.000054235 6 7 0.000837874 -0.000946341 0.000214031 7 1 0.000172249 -0.000104236 0.000039308 8 1 0.000187922 0.000179092 -0.000001450 9 8 -0.000168483 -0.000026722 -0.000031452 10 6 -0.000460291 -0.000007687 0.000122521 11 1 -0.000085326 0.000068755 0.000096443 12 1 0.000037533 0.000007791 0.000016077 13 1 0.000041386 0.000011915 -0.000008093 14 1 0.000103284 -0.000041866 -0.000026698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366562 RMS 0.000342581 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3977633935 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000101 0.000027 0.000026 Rot= 1.000000 -0.000002 0.000003 -0.000003 Ang= -0.00 deg. 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) = -416.170221135 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55590638D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.73D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.98D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.66D-06 3.40D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.38 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 -- -19.12603 -19.11370 -14.37699 -14.36194 -10.32520 Alpha occ. eigenvalues -- -10.30682 -10.25082 -10.18936 -1.09365 -1.06796 Alpha occ. eigenvalues -- -0.99533 -0.92368 -0.79510 -0.69512 -0.66592 Alpha occ. eigenvalues -- -0.62762 -0.54496 -0.52598 -0.51345 -0.47509 Alpha occ. eigenvalues -- -0.46418 -0.45117 -0.42401 -0.42029 -0.40469 Alpha occ. eigenvalues -- -0.39878 -0.31046 -0.30817 -0.28797 -0.28196 Alpha virt. eigenvalues -- -0.03247 -0.00879 0.00957 0.01667 0.02332 Alpha virt. eigenvalues -- 0.03095 0.04733 0.05065 0.05732 0.06165 Alpha virt. eigenvalues -- 0.06954 0.08596 0.09118 0.09372 0.10335 Alpha virt. eigenvalues -- 0.11589 0.12245 0.13646 0.14243 0.14386 Alpha virt. eigenvalues -- 0.15661 0.16475 0.17092 0.17921 0.19391 Alpha virt. eigenvalues -- 0.20049 0.20906 0.21360 0.22881 0.23704 Alpha virt. eigenvalues -- 0.24507 0.26015 0.26078 0.26506 0.27395 Alpha virt. eigenvalues -- 0.28790 0.29710 0.30578 0.31149 0.31404 Alpha virt. eigenvalues -- 0.31958 0.32421 0.33523 0.35797 0.38223 Alpha virt. eigenvalues -- 0.39891 0.40572 0.43954 0.45485 0.46081 Alpha virt. eigenvalues -- 0.48580 0.51455 0.52997 0.55632 0.55899 Alpha virt. eigenvalues -- 0.57476 0.59408 0.60911 0.61274 0.63265 Alpha virt. eigenvalues -- 0.63958 0.65212 0.66284 0.67359 0.69789 Alpha virt. eigenvalues -- 0.71313 0.72196 0.72235 0.75606 0.77395 Alpha virt. eigenvalues -- 0.79137 0.80832 0.83142 0.83851 0.84974 Alpha virt. eigenvalues -- 0.86410 0.91520 0.93124 0.95088 0.96186 Alpha virt. eigenvalues -- 1.00279 1.01772 1.02264 1.06679 1.07198 Alpha virt. eigenvalues -- 1.10610 1.10790 1.11405 1.12478 1.14795 Alpha virt. eigenvalues -- 1.15463 1.15755 1.19166 1.22073 1.23550 Alpha virt. eigenvalues -- 1.24646 1.27244 1.30449 1.31510 1.34592 Alpha virt. eigenvalues -- 1.36553 1.37929 1.40457 1.42465 1.45887 Alpha virt. eigenvalues -- 1.47508 1.50695 1.53893 1.59603 1.61847 Alpha virt. eigenvalues -- 1.65416 1.66871 1.71161 1.73126 1.74019 Alpha virt. eigenvalues -- 1.76890 1.81568 1.84281 1.85378 1.87446 Alpha virt. eigenvalues -- 1.89871 1.91854 1.93307 1.97154 1.99424 Alpha virt. eigenvalues -- 2.04056 2.09621 2.13576 2.17898 2.21262 Alpha virt. eigenvalues -- 2.22995 2.25725 2.27868 2.34572 2.37268 Alpha virt. eigenvalues -- 2.41969 2.45045 2.45501 2.55545 2.58760 Alpha virt. eigenvalues -- 2.61765 2.63195 2.65886 2.68508 2.72589 Alpha virt. eigenvalues -- 2.76440 2.79320 2.82907 2.85328 2.89202 Alpha virt. eigenvalues -- 2.91532 2.93915 3.06776 3.14766 3.22228 Alpha virt. eigenvalues -- 3.26182 3.26803 3.30899 3.32556 3.33191 Alpha virt. eigenvalues -- 3.39293 3.41916 3.43994 3.47546 3.49312 Alpha virt. eigenvalues -- 3.50754 3.52237 3.53348 3.57861 3.59045 Alpha virt. eigenvalues -- 3.63144 3.64175 3.66817 3.71285 3.75091 Alpha virt. eigenvalues -- 3.83090 3.89058 3.91934 3.99102 4.10359 Alpha virt. eigenvalues -- 4.21114 4.22828 4.26907 4.44152 4.84759 Alpha virt. eigenvalues -- 4.93273 4.93582 4.96534 4.98625 5.02184 Alpha virt. eigenvalues -- 5.02869 5.06279 5.08131 5.09517 5.12016 Alpha virt. eigenvalues -- 5.14697 5.28149 5.34920 5.37929 5.57916 Alpha virt. eigenvalues -- 5.65163 5.72350 6.08788 6.18910 6.81040 Alpha virt. eigenvalues -- 6.83399 6.84884 6.87270 7.06659 7.08377 Alpha virt. eigenvalues -- 7.22185 7.23181 7.28272 7.29781 23.89502 Alpha virt. eigenvalues -- 23.97636 24.02239 24.19476 35.58632 35.67873 Alpha virt. eigenvalues -- 50.02586 50.06832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349040 -0.114892 0.012511 -0.104301 0.020405 0.282860 2 C -0.114892 5.165497 0.341584 -0.035680 -0.003577 0.006434 3 N 0.012511 0.341584 6.412166 0.355089 -0.030576 -0.049869 4 C -0.104301 -0.035680 0.355089 4.534778 0.338254 0.435515 5 O 0.020405 -0.003577 -0.030576 0.338254 8.207210 -0.057041 6 N 0.282860 0.006434 -0.049869 0.435515 -0.057041 6.482537 7 H -0.065114 0.026654 0.003079 -0.041369 0.009437 0.395935 8 H 0.002100 -0.033375 0.381772 -0.039567 0.007260 0.009813 9 O 0.049624 0.308834 -0.051910 0.005233 0.000663 -0.000094 10 C 0.034398 0.039654 -0.012859 -0.022601 0.004152 -0.049497 11 H -0.017805 -0.013599 -0.000546 0.001486 0.000021 0.006491 12 H -0.053075 0.014792 -0.000483 -0.001784 0.000034 -0.004027 13 H -0.026329 -0.006907 0.000769 -0.002084 -0.000153 -0.001278 14 H 0.482970 -0.071027 0.007419 0.000632 0.001512 -0.069655 7 8 9 10 11 12 1 C -0.065114 0.002100 0.049624 0.034398 -0.017805 -0.053075 2 C 0.026654 -0.033375 0.308834 0.039654 -0.013599 0.014792 3 N 0.003079 0.381772 -0.051910 -0.012859 -0.000546 -0.000483 4 C -0.041369 -0.039567 0.005233 -0.022601 0.001486 -0.001784 5 O 0.009437 0.007260 0.000663 0.004152 0.000021 0.000034 6 N 0.395935 0.009813 -0.000094 -0.049497 0.006491 -0.004027 7 H 0.419446 0.000062 -0.000332 0.002263 -0.000170 0.001906 8 H 0.000062 0.393906 0.010329 0.003523 -0.000051 0.000037 9 O -0.000332 0.010329 8.187168 -0.040813 0.001335 -0.000176 10 C 0.002263 0.003523 -0.040813 5.293384 0.405080 0.414707 11 H -0.000170 -0.000051 0.001335 0.405080 0.514863 -0.026428 12 H 0.001906 0.000037 -0.000176 0.414707 -0.026428 0.567366 13 H 0.000201 -0.000104 0.000173 0.410301 -0.024429 -0.029369 14 H -0.003370 -0.000278 -0.005037 -0.050906 -0.002813 -0.006589 13 14 1 C -0.026329 0.482970 2 C -0.006907 -0.071027 3 N 0.000769 0.007419 4 C -0.002084 0.000632 5 O -0.000153 0.001512 6 N -0.001278 -0.069655 7 H 0.000201 -0.003370 8 H -0.000104 -0.000278 9 O 0.000173 -0.005037 10 C 0.410301 -0.050906 11 H -0.024429 -0.002813 12 H -0.029369 -0.006589 13 H 0.536265 0.006539 14 H 0.006539 0.592573 Mulliken charges: 1 1 C 0.147607 2 C 0.375610 3 N -0.368145 4 C 0.576400 5 O -0.497600 6 N -0.388124 7 H 0.251371 8 H 0.264576 9 O -0.464998 10 C -0.430786 11 H 0.156566 12 H 0.123090 13 H 0.136406 14 H 0.118028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265635 2 C 0.375610 3 N -0.103569 4 C 0.576400 5 O -0.497600 6 N -0.136753 9 O -0.464998 10 C -0.014724 APT charges: 1 1 C 0.244772 2 C 1.063225 3 N -0.808660 4 C 1.409761 5 O -0.886978 6 N -0.697347 7 H 0.212363 8 H 0.233130 9 O -0.794535 10 C 0.043126 11 H 0.017368 12 H -0.007607 13 H 0.004017 14 H -0.032635 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212138 2 C 1.063225 3 N -0.575531 4 C 1.409761 5 O -0.886978 6 N -0.484984 9 O -0.794535 10 C 0.056904 Electronic spatial extent (au): = 893.1235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4268 Y= -2.2968 Z= 0.7890 Tot= 2.8167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0598 YY= -43.6133 ZZ= -45.2240 XY= -7.5793 XZ= -0.6819 YZ= -2.6870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4274 YY= 6.0191 ZZ= 4.4083 XY= -7.5793 XZ= -0.6819 YZ= -2.6870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6836 YYY= -6.3108 ZZZ= 1.0587 XYY= -17.9313 XXY= -5.5301 XXZ= 2.0559 XZZ= -0.4576 YZZ= 0.6827 YYZ= 1.5614 XYZ= 2.1396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5702 YYYY= -347.4302 ZZZZ= -78.2773 XXXY= -17.1888 XXXZ= -5.7535 YYYX= -17.0896 YYYZ= -16.1503 ZZZX= 2.2629 ZZZY= -2.0852 XXYY= -181.2612 XXZZ= -126.1746 YYZZ= -74.8562 XXYZ= -4.2861 YYXZ= 0.3845 ZZXY= 1.8757 N-N= 3.773977633935D+02 E-N=-1.728289720587D+03 KE= 4.146196104448D+02 Exact polarizability: 85.795 0.754 68.795 2.232 -1.820 47.537 Approx polarizability: 124.227 6.196 97.005 5.459 -3.700 70.925 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 -0.000208375 0.000433305 0.000060272 2 6 0.000208988 -0.000072598 0.000019454 3 7 -0.000308611 -0.001349398 0.000210251 4 6 0.000341541 0.000233898 0.000078080 5 8 0.000623536 -0.000091194 0.000055743 6 7 -0.000833660 0.000934857 -0.000211240 7 1 -0.000171435 0.000105085 -0.000040606 8 1 -0.000185696 -0.000181856 0.000004994 9 8 0.000168796 0.000026577 0.000032529 10 6 0.000462731 0.000007207 -0.000125588 11 1 0.000084369 -0.000069158 -0.000098479 12 1 -0.000037508 -0.000006983 -0.000018544 13 1 -0.000041885 -0.000010621 0.000007472 14 1 -0.000102791 0.000040877 0.000025662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349398 RMS 0.000339600 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4333388969 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000037 -0.000078 0.000044 Rot= 1.000000 0.000016 0.000009 0.000014 Ang= 0.00 deg. 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) = -416.170220290 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55649170D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.82D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.26D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.94D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12638 -19.11327 -14.37696 -14.36172 -10.32466 Alpha occ. eigenvalues -- -10.30715 -10.25104 -10.18942 -1.09375 -1.06802 Alpha occ. eigenvalues -- -0.99528 -0.92359 -0.79539 -0.69524 -0.66572 Alpha occ. eigenvalues -- -0.62786 -0.54491 -0.52576 -0.51353 -0.47532 Alpha occ. eigenvalues -- -0.46424 -0.45115 -0.42403 -0.42045 -0.40449 Alpha occ. eigenvalues -- -0.39895 -0.31030 -0.30817 -0.28801 -0.28199 Alpha virt. eigenvalues -- -0.03272 -0.00873 0.00962 0.01666 0.02328 Alpha virt. eigenvalues -- 0.03128 0.04737 0.05064 0.05735 0.06160 Alpha virt. eigenvalues -- 0.06956 0.08588 0.09120 0.09369 0.10331 Alpha virt. eigenvalues -- 0.11592 0.12241 0.13647 0.14232 0.14384 Alpha virt. eigenvalues -- 0.15667 0.16476 0.17083 0.17913 0.19440 Alpha virt. eigenvalues -- 0.20029 0.20907 0.21373 0.22875 0.23709 Alpha virt. eigenvalues -- 0.24508 0.26003 0.26090 0.26502 0.27386 Alpha virt. eigenvalues -- 0.28804 0.29691 0.30585 0.31148 0.31411 Alpha virt. eigenvalues -- 0.31966 0.32451 0.33537 0.35802 0.38224 Alpha virt. eigenvalues -- 0.39909 0.40568 0.44008 0.45475 0.46080 Alpha virt. eigenvalues -- 0.48584 0.51444 0.53002 0.55588 0.55914 Alpha virt. eigenvalues -- 0.57475 0.59396 0.60869 0.61254 0.63275 Alpha virt. eigenvalues -- 0.63940 0.65244 0.66296 0.67331 0.69767 Alpha virt. eigenvalues -- 0.71327 0.72197 0.72245 0.75632 0.77436 Alpha virt. eigenvalues -- 0.79135 0.80831 0.83168 0.83844 0.84975 Alpha virt. eigenvalues -- 0.86422 0.91564 0.93092 0.95089 0.96206 Alpha virt. eigenvalues -- 1.00288 1.01789 1.02233 1.06683 1.07183 Alpha virt. eigenvalues -- 1.10644 1.10799 1.11399 1.12480 1.14800 Alpha virt. eigenvalues -- 1.15474 1.15744 1.19156 1.22097 1.23513 Alpha virt. eigenvalues -- 1.24641 1.27245 1.30486 1.31551 1.34600 Alpha virt. eigenvalues -- 1.36573 1.37934 1.40457 1.42487 1.45907 Alpha virt. eigenvalues -- 1.47504 1.50691 1.53915 1.59617 1.61790 Alpha virt. eigenvalues -- 1.65431 1.66878 1.71179 1.73167 1.73968 Alpha virt. eigenvalues -- 1.76892 1.81499 1.84323 1.85413 1.87463 Alpha virt. eigenvalues -- 1.89995 1.91818 1.93342 1.97139 1.99562 Alpha virt. eigenvalues -- 2.04027 2.09651 2.13600 2.17856 2.21284 Alpha virt. eigenvalues -- 2.22996 2.25708 2.27807 2.34571 2.37302 Alpha virt. eigenvalues -- 2.42012 2.45050 2.45439 2.55580 2.58758 Alpha virt. eigenvalues -- 2.61757 2.63310 2.65815 2.68591 2.72559 Alpha virt. eigenvalues -- 2.76427 2.79312 2.82942 2.85326 2.89175 Alpha virt. eigenvalues -- 2.91626 2.93863 3.06654 3.14832 3.22283 Alpha virt. eigenvalues -- 3.26148 3.26726 3.30902 3.32559 3.33239 Alpha virt. eigenvalues -- 3.39299 3.41888 3.43939 3.47511 3.49291 Alpha virt. eigenvalues -- 3.50864 3.52270 3.53351 3.57841 3.59050 Alpha virt. eigenvalues -- 3.63125 3.64065 3.66805 3.71358 3.75089 Alpha virt. eigenvalues -- 3.83171 3.89086 3.91934 3.99093 4.10324 Alpha virt. eigenvalues -- 4.21131 4.22792 4.26921 4.44142 4.85047 Alpha virt. eigenvalues -- 4.93296 4.93585 4.96526 4.98605 5.02176 Alpha virt. eigenvalues -- 5.02924 5.06307 5.08114 5.09512 5.12020 Alpha virt. eigenvalues -- 5.14646 5.28070 5.34886 5.37976 5.58135 Alpha virt. eigenvalues -- 5.65279 5.72460 6.08804 6.18953 6.81029 Alpha virt. eigenvalues -- 6.83432 6.84857 6.87302 7.06672 7.08388 Alpha virt. eigenvalues -- 7.22192 7.23182 7.28242 7.29825 23.89518 Alpha virt. eigenvalues -- 23.97623 24.02276 24.19490 35.58603 35.67949 Alpha virt. eigenvalues -- 50.02591 50.06856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352410 -0.116166 0.013500 -0.104339 0.020370 0.282819 2 C -0.116166 5.165505 0.341120 -0.035445 -0.003375 0.006194 3 N 0.013500 0.341120 6.411364 0.355343 -0.030700 -0.050313 4 C -0.104339 -0.035445 0.355343 4.535267 0.337929 0.435351 5 O 0.020370 -0.003375 -0.030700 0.337929 8.208491 -0.057217 6 N 0.282819 0.006194 -0.050313 0.435351 -0.057217 6.483282 7 H -0.065184 0.026721 0.003078 -0.041415 0.009494 0.395844 8 H 0.002123 -0.033265 0.381812 -0.039882 0.007266 0.009867 9 O 0.049627 0.308880 -0.051730 0.005316 0.000662 -0.000088 10 C 0.032429 0.040411 -0.012938 -0.022657 0.004135 -0.049096 11 H -0.017696 -0.013512 -0.000544 0.001494 0.000021 0.006466 12 H -0.053533 0.014866 -0.000482 -0.001810 0.000034 -0.004097 13 H -0.026251 -0.006918 0.000754 -0.002045 -0.000152 -0.001234 14 H 0.482708 -0.070389 0.007304 0.000653 0.001504 -0.069454 7 8 9 10 11 12 1 C -0.065184 0.002123 0.049627 0.032429 -0.017696 -0.053533 2 C 0.026721 -0.033265 0.308880 0.040411 -0.013512 0.014866 3 N 0.003078 0.381812 -0.051730 -0.012938 -0.000544 -0.000482 4 C -0.041415 -0.039882 0.005316 -0.022657 0.001494 -0.001810 5 O 0.009494 0.007266 0.000662 0.004135 0.000021 0.000034 6 N 0.395844 0.009867 -0.000088 -0.049096 0.006466 -0.004097 7 H 0.419387 0.000058 -0.000327 0.002311 -0.000166 0.001909 8 H 0.000058 0.394004 0.010318 0.003526 -0.000051 0.000037 9 O -0.000327 0.010318 8.186303 -0.040855 0.001300 -0.000179 10 C 0.002311 0.003526 -0.040855 5.293818 0.405011 0.414880 11 H -0.000166 -0.000051 0.001300 0.405011 0.514857 -0.026465 12 H 0.001909 0.000037 -0.000179 0.414880 -0.026465 0.567821 13 H 0.000199 -0.000103 0.000179 0.410317 -0.024407 -0.029368 14 H -0.003308 -0.000273 -0.005017 -0.051118 -0.002801 -0.006676 13 14 1 C -0.026251 0.482708 2 C -0.006918 -0.070389 3 N 0.000754 0.007304 4 C -0.002045 0.000653 5 O -0.000152 0.001504 6 N -0.001234 -0.069454 7 H 0.000199 -0.003308 8 H -0.000103 -0.000273 9 O 0.000179 -0.005017 10 C 0.410317 -0.051118 11 H -0.024407 -0.002801 12 H -0.029368 -0.006676 13 H 0.536052 0.006533 14 H 0.006533 0.592175 Mulliken charges: 1 1 C 0.147183 2 C 0.375373 3 N -0.367568 4 C 0.576241 5 O -0.498462 6 N -0.388325 7 H 0.251398 8 H 0.264563 9 O -0.464388 10 C -0.430174 11 H 0.156493 12 H 0.123063 13 H 0.136445 14 H 0.118158 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265342 2 C 0.375373 3 N -0.103005 4 C 0.576241 5 O -0.498462 6 N -0.136928 9 O -0.464388 10 C -0.014173 APT charges: 1 1 C 0.245143 2 C 1.064024 3 N -0.808936 4 C 1.408576 5 O -0.887264 6 N -0.697315 7 H 0.212183 8 H 0.233067 9 O -0.794107 10 C 0.043064 11 H 0.017508 12 H -0.007985 13 H 0.004227 14 H -0.032185 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212958 2 C 1.064024 3 N -0.575869 4 C 1.408576 5 O -0.887264 6 N -0.485132 9 O -0.794107 10 C 0.056814 Electronic spatial extent (au): = 893.0326 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4413 Y= -2.2918 Z= 0.7892 Tot= 2.8200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0522 YY= -43.6320 ZZ= -45.2178 XY= -7.5753 XZ= -0.6802 YZ= -2.6858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4182 YY= 6.0020 ZZ= 4.4162 XY= -7.5753 XZ= -0.6802 YZ= -2.6858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8097 YYY= -6.2692 ZZZ= 1.0548 XYY= -17.9470 XXY= -5.5053 XXZ= 2.0656 XZZ= -0.4339 YZZ= 0.6767 YYZ= 1.5670 XYZ= 2.1375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7245 YYYY= -347.4847 ZZZZ= -78.2491 XXXY= -17.2186 XXXZ= -5.7794 YYYX= -16.9581 YYYZ= -16.1064 ZZZX= 2.2522 ZZZY= -2.0699 XXYY= -181.2105 XXZZ= -126.1757 YYZZ= -74.7974 XXYZ= -4.3145 YYXZ= 0.4003 ZZXY= 1.8421 N-N= 3.774333388969D+02 E-N=-1.728363154076D+03 KE= 4.146230469360D+02 Exact polarizability: 85.813 0.772 68.768 2.229 -1.824 47.527 Approx polarizability: 124.250 6.251 96.959 5.450 -3.700 70.904 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 -0.000868094 0.000593182 -0.000365442 2 6 -0.000376496 0.000212169 0.000497625 3 7 0.000609738 -0.000076805 0.000009664 4 6 -0.000027597 -0.000393425 0.000080467 5 8 0.000108021 0.000037531 0.000003615 6 7 0.000181522 0.000296530 0.000063547 7 1 0.000178952 -0.000023070 0.000042401 8 1 0.000126105 0.000029024 -0.000000596 9 8 -0.000144684 -0.000171249 -0.000117421 10 6 0.000331959 -0.000895804 0.000055148 11 1 -0.000051695 0.000103878 -0.000066724 12 1 0.000225127 -0.000121904 -0.000265027 13 1 -0.000061175 0.000156998 0.000036045 14 1 -0.000231685 0.000252947 0.000026698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895804 RMS 0.000296158 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4991705364 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000037 0.000078 -0.000044 Rot= 1.000000 -0.000016 -0.000009 -0.000014 Ang= -0.00 deg. 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) = -416.170220309 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55348442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.93D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.58D-06 3.37D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.59D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.98D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12601 -19.11346 -14.37691 -14.36189 -10.32486 Alpha occ. eigenvalues -- -10.30677 -10.25084 -10.18959 -1.09397 -1.06801 Alpha occ. eigenvalues -- -0.99577 -0.92393 -0.79494 -0.69547 -0.66621 Alpha occ. eigenvalues -- -0.62799 -0.54514 -0.52602 -0.51357 -0.47487 Alpha occ. eigenvalues -- -0.46414 -0.45114 -0.42408 -0.42032 -0.40494 Alpha occ. eigenvalues -- -0.39870 -0.31041 -0.30820 -0.28794 -0.28202 Alpha virt. eigenvalues -- -0.03241 -0.00879 0.00962 0.01660 0.02335 Alpha virt. eigenvalues -- 0.03120 0.04739 0.05064 0.05735 0.06162 Alpha virt. eigenvalues -- 0.06959 0.08602 0.09115 0.09370 0.10330 Alpha virt. eigenvalues -- 0.11592 0.12239 0.13648 0.14258 0.14390 Alpha virt. eigenvalues -- 0.15641 0.16491 0.17095 0.17919 0.19424 Alpha virt. eigenvalues -- 0.20065 0.20916 0.21351 0.22863 0.23703 Alpha virt. eigenvalues -- 0.24512 0.26018 0.26087 0.26499 0.27401 Alpha virt. eigenvalues -- 0.28788 0.29716 0.30588 0.31157 0.31404 Alpha virt. eigenvalues -- 0.31994 0.32455 0.33536 0.35818 0.38222 Alpha virt. eigenvalues -- 0.39887 0.40600 0.43995 0.45554 0.46120 Alpha virt. eigenvalues -- 0.48565 0.51439 0.52976 0.55623 0.55890 Alpha virt. eigenvalues -- 0.57470 0.59405 0.60931 0.61270 0.63253 Alpha virt. eigenvalues -- 0.63967 0.65219 0.66286 0.67368 0.69799 Alpha virt. eigenvalues -- 0.71313 0.72177 0.72249 0.75625 0.77416 Alpha virt. eigenvalues -- 0.79125 0.80830 0.83145 0.83848 0.84983 Alpha virt. eigenvalues -- 0.86426 0.91537 0.93108 0.95082 0.96186 Alpha virt. eigenvalues -- 1.00302 1.01765 1.02291 1.06698 1.07226 Alpha virt. eigenvalues -- 1.10613 1.10787 1.11400 1.12474 1.14809 Alpha virt. eigenvalues -- 1.15488 1.15745 1.19149 1.22067 1.23590 Alpha virt. eigenvalues -- 1.24645 1.27202 1.30450 1.31503 1.34623 Alpha virt. eigenvalues -- 1.36527 1.37948 1.40454 1.42457 1.45948 Alpha virt. eigenvalues -- 1.47548 1.50714 1.53896 1.59698 1.61873 Alpha virt. eigenvalues -- 1.65442 1.66877 1.71174 1.73110 1.74069 Alpha virt. eigenvalues -- 1.76842 1.81672 1.84236 1.85517 1.87533 Alpha virt. eigenvalues -- 1.89946 1.91850 1.93340 1.97198 1.99497 Alpha virt. eigenvalues -- 2.04088 2.09619 2.13530 2.17901 2.21271 Alpha virt. eigenvalues -- 2.23025 2.25695 2.27910 2.34561 2.37261 Alpha virt. eigenvalues -- 2.41979 2.45010 2.45654 2.55595 2.58798 Alpha virt. eigenvalues -- 2.61730 2.63317 2.65919 2.68481 2.72589 Alpha virt. eigenvalues -- 2.76408 2.79298 2.82855 2.85390 2.89260 Alpha virt. eigenvalues -- 2.91567 2.93906 3.06691 3.14618 3.22104 Alpha virt. eigenvalues -- 3.26213 3.26760 3.30924 3.32566 3.33210 Alpha virt. eigenvalues -- 3.39336 3.41938 3.44069 3.47532 3.49355 Alpha virt. eigenvalues -- 3.50843 3.52193 3.53305 3.57916 3.59072 Alpha virt. eigenvalues -- 3.63160 3.64253 3.66831 3.71270 3.75193 Alpha virt. eigenvalues -- 3.83138 3.89116 3.91913 3.99163 4.10308 Alpha virt. eigenvalues -- 4.21089 4.22807 4.26995 4.43857 4.85046 Alpha virt. eigenvalues -- 4.93297 4.93596 4.96530 4.98632 5.02198 Alpha virt. eigenvalues -- 5.02885 5.06323 5.08147 5.09545 5.12067 Alpha virt. eigenvalues -- 5.14726 5.28233 5.34945 5.38089 5.58139 Alpha virt. eigenvalues -- 5.65330 5.72527 6.08882 6.19008 6.81051 Alpha virt. eigenvalues -- 6.83432 6.84889 6.87297 7.06728 7.08410 Alpha virt. eigenvalues -- 7.22202 7.23199 7.28288 7.29834 23.89516 Alpha virt. eigenvalues -- 23.97700 24.02355 24.19595 35.58650 35.68006 Alpha virt. eigenvalues -- 50.02637 50.06876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344165 -0.113967 0.012357 -0.104426 0.020619 0.283329 2 C -0.113967 5.166473 0.341443 -0.035623 -0.003568 0.006832 3 N 0.012357 0.341443 6.410981 0.355263 -0.030599 -0.050261 4 C -0.104426 -0.035623 0.355263 4.536104 0.337824 0.435618 5 O 0.020619 -0.003568 -0.030599 0.337824 8.208035 -0.057226 6 N 0.283329 0.006832 -0.050261 0.435618 -0.057226 6.481171 7 H -0.065281 0.026739 0.003081 -0.041514 0.009453 0.396099 8 H 0.002211 -0.033489 0.381807 -0.039812 0.007249 0.009891 9 O 0.049521 0.308688 -0.051831 0.005297 0.000663 -0.000041 10 C 0.037248 0.039122 -0.012600 -0.022610 0.004142 -0.049494 11 H -0.017607 -0.013543 -0.000551 0.001472 0.000021 0.006435 12 H -0.052528 0.014631 -0.000482 -0.001767 0.000034 -0.003915 13 H -0.026328 -0.006949 0.000761 -0.002163 -0.000155 -0.001326 14 H 0.483322 -0.071627 0.007508 0.000585 0.001534 -0.069960 7 8 9 10 11 12 1 C -0.065281 0.002211 0.049521 0.037248 -0.017607 -0.052528 2 C 0.026739 -0.033489 0.308688 0.039122 -0.013543 0.014631 3 N 0.003081 0.381807 -0.051831 -0.012600 -0.000551 -0.000482 4 C -0.041514 -0.039812 0.005297 -0.022610 0.001472 -0.001767 5 O 0.009453 0.007249 0.000663 0.004142 0.000021 0.000034 6 N 0.396099 0.009891 -0.000041 -0.049494 0.006435 -0.003915 7 H 0.419483 0.000060 -0.000333 0.002253 -0.000168 0.001883 8 H 0.000060 0.394092 0.010340 0.003503 -0.000051 0.000036 9 O -0.000333 0.010340 8.187080 -0.040592 0.001334 -0.000166 10 C 0.002253 0.003503 -0.040592 5.290936 0.404990 0.414525 11 H -0.000168 -0.000051 0.001334 0.404990 0.514718 -0.026366 12 H 0.001883 0.000036 -0.000166 0.414525 -0.026366 0.566731 13 H 0.000207 -0.000105 0.000159 0.410287 -0.024475 -0.029370 14 H -0.003390 -0.000285 -0.005056 -0.050526 -0.002770 -0.006465 13 14 1 C -0.026328 0.483322 2 C -0.006949 -0.071627 3 N 0.000761 0.007508 4 C -0.002163 0.000585 5 O -0.000155 0.001534 6 N -0.001326 -0.069960 7 H 0.000207 -0.003390 8 H -0.000105 -0.000285 9 O 0.000159 -0.005056 10 C 0.410287 -0.050526 11 H -0.024475 -0.002770 12 H -0.029370 -0.006465 13 H 0.536433 0.006512 14 H 0.006512 0.592549 Mulliken charges: 1 1 C 0.147367 2 C 0.374839 3 N -0.366876 4 C 0.575751 5 O -0.498026 6 N -0.387152 7 H 0.251429 8 H 0.264553 9 O -0.465062 10 C -0.431183 11 H 0.156563 12 H 0.123219 13 H 0.136510 14 H 0.118067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265435 2 C 0.374839 3 N -0.102323 4 C 0.575751 5 O -0.498026 6 N -0.135723 9 O -0.465062 10 C -0.014891 APT charges: 1 1 C 0.243836 2 C 1.063697 3 N -0.808248 4 C 1.409588 5 O -0.887297 6 N -0.697165 7 H 0.212573 8 H 0.232922 9 O -0.794508 10 C 0.043487 11 H 0.017372 12 H -0.007245 13 H 0.003746 14 H -0.032756 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211080 2 C 1.063697 3 N -0.575326 4 C 1.409588 5 O -0.887297 6 N -0.484592 9 O -0.794508 10 C 0.057359 Electronic spatial extent (au): = 892.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4278 Y= -2.2998 Z= 0.7893 Tot= 2.8198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0702 YY= -43.6167 ZZ= -45.2189 XY= -7.5805 XZ= -0.6928 YZ= -2.6768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4349 YY= 6.0186 ZZ= 4.4163 XY= -7.5805 XZ= -0.6928 YZ= -2.6768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7268 YYY= -6.3828 ZZZ= 1.0810 XYY= -17.9049 XXY= -5.5410 XXZ= 2.0344 XZZ= -0.4783 YZZ= 0.6964 YYZ= 1.5513 XYZ= 2.1560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5072 YYYY= -347.2357 ZZZZ= -78.2786 XXXY= -17.2437 XXXZ= -5.7534 YYYX= -17.1633 YYYZ= -16.1519 ZZZX= 2.3362 ZZZY= -2.1692 XXYY= -181.1530 XXZZ= -126.1986 YYZZ= -74.8407 XXYZ= -4.2804 YYXZ= 0.3718 ZZXY= 1.9076 N-N= 3.774991705364D+02 E-N=-1.728496873949D+03 KE= 4.146284983213D+02 Exact polarizability: 85.768 0.752 68.759 2.215 -1.802 47.529 Approx polarizability: 124.157 6.198 96.930 5.432 -3.677 70.916 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 0.000868213 -0.000589832 0.000373082 2 6 0.000379505 -0.000211253 -0.000496140 3 7 -0.000613187 0.000079602 -0.000009037 4 6 0.000026092 0.000392717 -0.000079685 5 8 -0.000107851 -0.000037530 -0.000001802 6 7 -0.000184395 -0.000301345 -0.000063289 7 1 -0.000177594 0.000025577 -0.000044207 8 1 -0.000126074 -0.000029334 0.000003272 9 8 0.000144736 0.000170958 0.000118291 10 6 -0.000326471 0.000888381 -0.000061203 11 1 0.000048777 -0.000105688 0.000065179 12 1 -0.000224474 0.000128232 0.000258713 13 1 0.000061223 -0.000156851 -0.000032729 14 1 0.000231499 -0.000253633 -0.000030447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888381 RMS 0.000295832 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4824870441 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000089 0.000024 -0.000043 Rot= 1.000000 -0.000016 -0.000019 0.000004 Ang= -0.00 deg. 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) = -416.170219312 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55528895D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.77D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.01D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.65D-06 3.39D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12631 -19.11331 -14.37696 -14.36177 -10.32472 Alpha occ. eigenvalues -- -10.30707 -10.25084 -10.18943 -1.09381 -1.06804 Alpha occ. eigenvalues -- -0.99541 -0.92370 -0.79554 -0.69539 -0.66587 Alpha occ. eigenvalues -- -0.62786 -0.54503 -0.52590 -0.51358 -0.47507 Alpha occ. eigenvalues -- -0.46428 -0.45117 -0.42433 -0.42063 -0.40489 Alpha occ. eigenvalues -- -0.39841 -0.31034 -0.30819 -0.28791 -0.28206 Alpha virt. eigenvalues -- -0.03258 -0.00877 0.00962 0.01665 0.02330 Alpha virt. eigenvalues -- 0.03128 0.04739 0.05061 0.05736 0.06156 Alpha virt. eigenvalues -- 0.06959 0.08601 0.09115 0.09371 0.10329 Alpha virt. eigenvalues -- 0.11595 0.12238 0.13648 0.14234 0.14392 Alpha virt. eigenvalues -- 0.15643 0.16476 0.17097 0.17904 0.19440 Alpha virt. eigenvalues -- 0.20055 0.20920 0.21381 0.22909 0.23700 Alpha virt. eigenvalues -- 0.24512 0.26006 0.26091 0.26508 0.27389 Alpha virt. eigenvalues -- 0.28797 0.29706 0.30587 0.31155 0.31403 Alpha virt. eigenvalues -- 0.31975 0.32454 0.33536 0.35815 0.38229 Alpha virt. eigenvalues -- 0.39909 0.40585 0.43991 0.45509 0.46095 Alpha virt. eigenvalues -- 0.48543 0.51439 0.53022 0.55604 0.55915 Alpha virt. eigenvalues -- 0.57475 0.59383 0.60906 0.61246 0.63261 Alpha virt. eigenvalues -- 0.63969 0.65233 0.66302 0.67353 0.69792 Alpha virt. eigenvalues -- 0.71329 0.72196 0.72229 0.75642 0.77431 Alpha virt. eigenvalues -- 0.79142 0.80826 0.83156 0.83837 0.84991 Alpha virt. eigenvalues -- 0.86443 0.91560 0.93068 0.95063 0.96169 Alpha virt. eigenvalues -- 1.00300 1.01764 1.02266 1.06760 1.07208 Alpha virt. eigenvalues -- 1.10633 1.10801 1.11403 1.12471 1.14810 Alpha virt. eigenvalues -- 1.15489 1.15749 1.19142 1.22087 1.23568 Alpha virt. eigenvalues -- 1.24699 1.27259 1.30453 1.31531 1.34618 Alpha virt. eigenvalues -- 1.36508 1.37933 1.40424 1.42441 1.45945 Alpha virt. eigenvalues -- 1.47536 1.50700 1.53916 1.59669 1.61819 Alpha virt. eigenvalues -- 1.65426 1.66887 1.71151 1.73122 1.74043 Alpha virt. eigenvalues -- 1.76868 1.81619 1.84254 1.85478 1.87523 Alpha virt. eigenvalues -- 1.89976 1.91818 1.93330 1.97207 1.99517 Alpha virt. eigenvalues -- 2.04085 2.09618 2.13560 2.17897 2.21306 Alpha virt. eigenvalues -- 2.23040 2.25660 2.27922 2.34555 2.37277 Alpha virt. eigenvalues -- 2.42011 2.44918 2.45529 2.55591 2.58768 Alpha virt. eigenvalues -- 2.61715 2.63314 2.65892 2.68530 2.72560 Alpha virt. eigenvalues -- 2.76431 2.79317 2.82873 2.85379 2.89244 Alpha virt. eigenvalues -- 2.91501 2.93904 3.06803 3.14859 3.22312 Alpha virt. eigenvalues -- 3.26249 3.26779 3.30917 3.32608 3.33251 Alpha virt. eigenvalues -- 3.39345 3.41951 3.43916 3.47505 3.49386 Alpha virt. eigenvalues -- 3.50862 3.52192 3.53380 3.57791 3.59055 Alpha virt. eigenvalues -- 3.63131 3.64204 3.66804 3.71348 3.75127 Alpha virt. eigenvalues -- 3.83144 3.89074 3.91990 3.99079 4.10333 Alpha virt. eigenvalues -- 4.21141 4.22804 4.26964 4.44452 4.85056 Alpha virt. eigenvalues -- 4.93316 4.93586 4.96514 4.98610 5.02185 Alpha virt. eigenvalues -- 5.02927 5.06312 5.08113 5.09529 5.12034 Alpha virt. eigenvalues -- 5.14648 5.28112 5.34907 5.38004 5.58158 Alpha virt. eigenvalues -- 5.65305 5.72487 6.08828 6.18952 6.81029 Alpha virt. eigenvalues -- 6.83431 6.84863 6.87302 7.06681 7.08394 Alpha virt. eigenvalues -- 7.22195 7.23182 7.28254 7.29833 23.89596 Alpha virt. eigenvalues -- 23.97701 24.02285 24.19540 35.58610 35.67971 Alpha virt. eigenvalues -- 50.02600 50.06860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349347 -0.114331 0.013018 -0.104320 0.020438 0.283652 2 C -0.114331 5.165973 0.341070 -0.035516 -0.003457 0.006118 3 N 0.013018 0.341070 6.411363 0.355270 -0.030676 -0.050138 4 C -0.104320 -0.035516 0.355270 4.535515 0.337948 0.435260 5 O 0.020438 -0.003457 -0.030676 0.337948 8.208350 -0.057211 6 N 0.283652 0.006118 -0.050138 0.435260 -0.057211 6.482831 7 H -0.065156 0.026738 0.003079 -0.041432 0.009504 0.395862 8 H 0.002101 -0.033270 0.381763 -0.039858 0.007263 0.009888 9 O 0.049959 0.308472 -0.051706 0.005267 0.000661 -0.000076 10 C 0.031222 0.040210 -0.013008 -0.022709 0.004146 -0.048809 11 H -0.017173 -0.013568 -0.000531 0.001475 0.000021 0.006384 12 H -0.053270 0.014809 -0.000485 -0.001772 0.000034 -0.003945 13 H -0.026833 -0.007115 0.000769 -0.002134 -0.000156 -0.001318 14 H 0.482935 -0.071173 0.007487 0.000596 0.001515 -0.069873 7 8 9 10 11 12 1 C -0.065156 0.002101 0.049959 0.031222 -0.017173 -0.053270 2 C 0.026738 -0.033270 0.308472 0.040210 -0.013568 0.014809 3 N 0.003079 0.381763 -0.051706 -0.013008 -0.000531 -0.000485 4 C -0.041432 -0.039858 0.005267 -0.022709 0.001475 -0.001772 5 O 0.009504 0.007263 0.000661 0.004146 0.000021 0.000034 6 N 0.395862 0.009888 -0.000076 -0.048809 0.006384 -0.003945 7 H 0.419384 0.000058 -0.000329 0.002290 -0.000168 0.001897 8 H 0.000058 0.393999 0.010330 0.003534 -0.000051 0.000037 9 O -0.000329 0.010330 8.186481 -0.040739 0.001316 -0.000177 10 C 0.002290 0.003534 -0.040739 5.295765 0.404749 0.414918 11 H -0.000168 -0.000051 0.001316 0.404749 0.514654 -0.026354 12 H 0.001897 0.000037 -0.000177 0.414918 -0.026354 0.567162 13 H 0.000208 -0.000106 0.000158 0.410578 -0.024450 -0.029418 14 H -0.003357 -0.000280 -0.005071 -0.050970 -0.002812 -0.006604 13 14 1 C -0.026833 0.482935 2 C -0.007115 -0.071173 3 N 0.000769 0.007487 4 C -0.002134 0.000596 5 O -0.000156 0.001515 6 N -0.001318 -0.069873 7 H 0.000208 -0.003357 8 H -0.000106 -0.000280 9 O 0.000158 -0.005071 10 C 0.410578 -0.050970 11 H -0.024450 -0.002812 12 H -0.029418 -0.006604 13 H 0.536708 0.006624 14 H 0.006624 0.593009 Mulliken charges: 1 1 C 0.148412 2 C 0.375039 3 N -0.367275 4 C 0.576408 5 O -0.498381 6 N -0.388626 7 H 0.251422 8 H 0.264593 9 O -0.464547 10 C -0.431178 11 H 0.156506 12 H 0.123167 13 H 0.136485 14 H 0.117974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266387 2 C 0.375039 3 N -0.102682 4 C 0.576408 5 O -0.498381 6 N -0.137204 9 O -0.464547 10 C -0.015020 APT charges: 1 1 C 0.244732 2 C 1.063948 3 N -0.808764 4 C 1.408809 5 O -0.887210 6 N -0.697159 7 H 0.212346 8 H 0.233049 9 O -0.794221 10 C 0.042828 11 H 0.017964 12 H -0.007284 13 H 0.003781 14 H -0.032821 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211911 2 C 1.063948 3 N -0.575715 4 C 1.408809 5 O -0.887210 6 N -0.484813 9 O -0.794221 10 C 0.057290 Electronic spatial extent (au): = 892.8819 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4394 Y= -2.2936 Z= 0.7872 Tot= 2.8200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0519 YY= -43.6178 ZZ= -45.2330 XY= -7.5787 XZ= -0.6862 YZ= -2.6812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4177 YY= 6.0165 ZZ= 4.4012 XY= -7.5787 XZ= -0.6862 YZ= -2.6812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8398 YYY= -6.3460 ZZZ= 1.0765 XYY= -17.9109 XXY= -5.5216 XXZ= 2.0465 XZZ= -0.4749 YZZ= 0.7085 YYZ= 1.5570 XYZ= 2.1476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4617 YYYY= -347.2604 ZZZZ= -78.2449 XXXY= -17.2797 XXXZ= -5.8253 YYYX= -17.1040 YYYZ= -16.1075 ZZZX= 2.2981 ZZZY= -2.1220 XXYY= -181.1420 XXZZ= -126.2139 YYZZ= -74.8246 XXYZ= -4.3036 YYXZ= 0.3811 ZZXY= 1.9031 N-N= 3.774824870441D+02 E-N=-1.728462760829D+03 KE= 4.146270750505D+02 Exact polarizability: 85.775 0.776 68.754 2.231 -1.819 47.518 Approx polarizability: 124.190 6.241 96.936 5.459 -3.708 70.904 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 -0.000814242 0.000704277 0.001584019 2 6 -0.000154850 0.000039695 -0.000556189 3 7 0.000331680 -0.000074797 0.000173750 4 6 -0.000011142 -0.000298044 0.000017531 5 8 0.000068189 0.000033107 0.000026384 6 7 0.000097525 0.000129096 -0.000287626 7 1 0.000044683 0.000004631 0.000003990 8 1 0.000066029 0.000018673 0.000036611 9 8 -0.000047173 -0.000037685 0.000122010 10 6 0.000021912 -0.000356312 -0.001323791 11 1 -0.000055193 0.000006269 0.000168751 12 1 0.000081288 0.000040326 0.000132157 13 1 0.000355883 -0.000193822 -0.000201672 14 1 0.000015410 -0.000015415 0.000104074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584019 RMS 0.000394406 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4500218451 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000089 -0.000024 0.000043 Rot= 1.000000 0.000016 0.000019 -0.000004 Ang= 0.00 deg. 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) = -416.170219336 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55462841D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.74D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.69D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.54D-06 3.20D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.61D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12608 -19.11342 -14.37690 -14.36185 -10.32479 Alpha occ. eigenvalues -- -10.30685 -10.25103 -10.18959 -1.09391 -1.06800 Alpha occ. eigenvalues -- -0.99563 -0.92382 -0.79479 -0.69532 -0.66606 Alpha occ. eigenvalues -- -0.62799 -0.54502 -0.52587 -0.51352 -0.47512 Alpha occ. eigenvalues -- -0.46409 -0.45112 -0.42381 -0.42011 -0.40454 Alpha occ. eigenvalues -- -0.39924 -0.31037 -0.30819 -0.28804 -0.28195 Alpha virt. eigenvalues -- -0.03255 -0.00874 0.00961 0.01661 0.02333 Alpha virt. eigenvalues -- 0.03121 0.04736 0.05067 0.05735 0.06166 Alpha virt. eigenvalues -- 0.06956 0.08589 0.09121 0.09369 0.10332 Alpha virt. eigenvalues -- 0.11589 0.12243 0.13647 0.14256 0.14382 Alpha virt. eigenvalues -- 0.15666 0.16491 0.17080 0.17928 0.19424 Alpha virt. eigenvalues -- 0.20039 0.20903 0.21343 0.22831 0.23711 Alpha virt. eigenvalues -- 0.24508 0.26016 0.26086 0.26493 0.27399 Alpha virt. eigenvalues -- 0.28795 0.29700 0.30586 0.31150 0.31411 Alpha virt. eigenvalues -- 0.31984 0.32451 0.33537 0.35804 0.38217 Alpha virt. eigenvalues -- 0.39887 0.40583 0.44013 0.45519 0.46106 Alpha virt. eigenvalues -- 0.48605 0.51443 0.52958 0.55607 0.55889 Alpha virt. eigenvalues -- 0.57470 0.59418 0.60893 0.61279 0.63267 Alpha virt. eigenvalues -- 0.63939 0.65229 0.66280 0.67347 0.69773 Alpha virt. eigenvalues -- 0.71311 0.72210 0.72233 0.75615 0.77420 Alpha virt. eigenvalues -- 0.79118 0.80835 0.83157 0.83855 0.84967 Alpha virt. eigenvalues -- 0.86404 0.91546 0.93127 0.95109 0.96224 Alpha virt. eigenvalues -- 1.00291 1.01789 1.02258 1.06621 1.07201 Alpha virt. eigenvalues -- 1.10623 1.10786 1.11396 1.12483 1.14800 Alpha virt. eigenvalues -- 1.15472 1.15740 1.19164 1.22077 1.23534 Alpha virt. eigenvalues -- 1.24589 1.27188 1.30483 1.31521 1.34605 Alpha virt. eigenvalues -- 1.36595 1.37947 1.40488 1.42504 1.45909 Alpha virt. eigenvalues -- 1.47516 1.50705 1.53896 1.59648 1.61844 Alpha virt. eigenvalues -- 1.65446 1.66868 1.71204 1.73154 1.73995 Alpha virt. eigenvalues -- 1.76866 1.81552 1.84302 1.85453 1.87473 Alpha virt. eigenvalues -- 1.89968 1.91848 1.93352 1.97134 1.99541 Alpha virt. eigenvalues -- 2.04031 2.09651 2.13568 2.17862 2.21246 Alpha virt. eigenvalues -- 2.22983 2.25742 2.27794 2.34577 2.37284 Alpha virt. eigenvalues -- 2.41980 2.45133 2.45577 2.55584 2.58788 Alpha virt. eigenvalues -- 2.61772 2.63313 2.65845 2.68543 2.72587 Alpha virt. eigenvalues -- 2.76404 2.79294 2.82924 2.85337 2.89193 Alpha virt. eigenvalues -- 2.91692 2.93864 3.06539 3.14590 3.22073 Alpha virt. eigenvalues -- 3.26114 3.26713 3.30910 3.32519 3.33199 Alpha virt. eigenvalues -- 3.39285 3.41875 3.44092 3.47536 3.49265 Alpha virt. eigenvalues -- 3.50840 3.52268 3.53278 3.57968 3.59067 Alpha virt. eigenvalues -- 3.63157 3.64110 3.66832 3.71282 3.75153 Alpha virt. eigenvalues -- 3.83164 3.89128 3.91856 3.99177 4.10300 Alpha virt. eigenvalues -- 4.21081 4.22794 4.26948 4.43548 4.85037 Alpha virt. eigenvalues -- 4.93277 4.93594 4.96542 4.98629 5.02189 Alpha virt. eigenvalues -- 5.02882 5.06319 5.08148 5.09530 5.12053 Alpha virt. eigenvalues -- 5.14724 5.28193 5.34923 5.38059 5.58115 Alpha virt. eigenvalues -- 5.65303 5.72500 6.08858 6.19008 6.81050 Alpha virt. eigenvalues -- 6.83432 6.84882 6.87298 7.06718 7.08404 Alpha virt. eigenvalues -- 7.22198 7.23199 7.28276 7.29827 23.89439 Alpha virt. eigenvalues -- 23.97624 24.02345 24.19546 35.58644 35.67984 Alpha virt. eigenvalues -- 50.02627 50.06872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347194 -0.115747 0.012840 -0.104443 0.020550 0.282489 2 C -0.115747 5.165956 0.341496 -0.035553 -0.003486 0.006905 3 N 0.012840 0.341496 6.410983 0.355334 -0.030623 -0.050437 4 C -0.104443 -0.035553 0.355334 4.535853 0.337805 0.435710 5 O 0.020550 -0.003486 -0.030623 0.337805 8.208177 -0.057232 6 N 0.282489 0.006905 -0.050437 0.435710 -0.057232 6.481631 7 H -0.065307 0.026721 0.003080 -0.041497 0.009442 0.396081 8 H 0.002234 -0.033485 0.381858 -0.039837 0.007252 0.009869 9 O 0.049191 0.309099 -0.051857 0.005347 0.000664 -0.000052 10 C 0.038456 0.039303 -0.012531 -0.022563 0.004131 -0.049782 11 H -0.018132 -0.013489 -0.000564 0.001490 0.000021 0.006518 12 H -0.052777 0.014686 -0.000479 -0.001805 0.000034 -0.004068 13 H -0.025757 -0.006754 0.000746 -0.002073 -0.000152 -0.001243 14 H 0.483080 -0.070836 0.007324 0.000644 0.001524 -0.069539 7 8 9 10 11 12 1 C -0.065307 0.002234 0.049191 0.038456 -0.018132 -0.052777 2 C 0.026721 -0.033485 0.309099 0.039303 -0.013489 0.014686 3 N 0.003080 0.381858 -0.051857 -0.012531 -0.000564 -0.000479 4 C -0.041497 -0.039837 0.005347 -0.022563 0.001490 -0.001805 5 O 0.009442 0.007252 0.000664 0.004131 0.000021 0.000034 6 N 0.396081 0.009869 -0.000052 -0.049782 0.006518 -0.004068 7 H 0.419485 0.000060 -0.000331 0.002275 -0.000166 0.001895 8 H 0.000060 0.394097 0.010328 0.003495 -0.000051 0.000036 9 O -0.000331 0.010328 8.186898 -0.040712 0.001319 -0.000168 10 C 0.002275 0.003495 -0.040712 5.289027 0.405250 0.414482 11 H -0.000166 -0.000051 0.001319 0.405250 0.514921 -0.026480 12 H 0.001895 0.000036 -0.000168 0.414482 -0.026480 0.567390 13 H 0.000198 -0.000102 0.000180 0.410028 -0.024429 -0.029320 14 H -0.003340 -0.000278 -0.005002 -0.050671 -0.002759 -0.006535 13 14 1 C -0.025757 0.483080 2 C -0.006754 -0.070836 3 N 0.000746 0.007324 4 C -0.002073 0.000644 5 O -0.000152 0.001524 6 N -0.001243 -0.069539 7 H 0.000198 -0.003340 8 H -0.000102 -0.000278 9 O 0.000180 -0.005002 10 C 0.410028 -0.050671 11 H -0.024429 -0.002759 12 H -0.029320 -0.006535 13 H 0.535781 0.006422 14 H 0.006422 0.591720 Mulliken charges: 1 1 C 0.146131 2 C 0.375185 3 N -0.367170 4 C 0.575588 5 O -0.498107 6 N -0.386849 7 H 0.251402 8 H 0.264524 9 O -0.464901 10 C -0.430188 11 H 0.156551 12 H 0.123111 13 H 0.136476 14 H 0.118247 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264378 2 C 0.375185 3 N -0.102647 4 C 0.575588 5 O -0.498107 6 N -0.135447 9 O -0.464901 10 C -0.014050 APT charges: 1 1 C 0.244245 2 C 1.063778 3 N -0.808421 4 C 1.409356 5 O -0.887351 6 N -0.697316 7 H 0.212408 8 H 0.232941 9 O -0.794395 10 C 0.043718 11 H 0.016917 12 H -0.007950 13 H 0.004191 14 H -0.032120 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212125 2 C 1.063778 3 N -0.575481 4 C 1.409356 5 O -0.887351 6 N -0.484908 9 O -0.794395 10 C 0.056876 Electronic spatial extent (au): = 893.0226 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4297 Y= -2.2980 Z= 0.7914 Tot= 2.8198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0705 YY= -43.6310 ZZ= -45.2037 XY= -7.5771 XZ= -0.6867 YZ= -2.6814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4355 YY= 6.0041 ZZ= 4.4314 XY= -7.5771 XZ= -0.6867 YZ= -2.6814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6968 YYY= -6.3060 ZZZ= 1.0594 XYY= -17.9412 XXY= -5.5247 XXZ= 2.0535 XZZ= -0.4373 YZZ= 0.6646 YYZ= 1.5613 XYZ= 2.1459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7699 YYYY= -347.4596 ZZZZ= -78.2829 XXXY= -17.1824 XXXZ= -5.7075 YYYX= -17.0171 YYYZ= -16.1511 ZZZX= 2.2905 ZZZY= -2.1172 XXYY= -181.2217 XXZZ= -126.1603 YYZZ= -74.8136 XXYZ= -4.2913 YYXZ= 0.3912 ZZXY= 1.8465 N-N= 3.774500218451D+02 E-N=-1.728397272847D+03 KE= 4.146244854137D+02 Exact polarizability: 85.806 0.748 68.773 2.213 -1.807 47.538 Approx polarizability: 124.217 6.208 96.953 5.423 -3.669 70.916 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 0.000802810 -0.000695820 -0.001571945 2 6 0.000156729 -0.000040363 0.000557438 3 7 -0.000333045 0.000075335 -0.000172442 4 6 0.000010198 0.000298188 -0.000016604 5 8 -0.000067978 -0.000033063 -0.000024712 6 7 -0.000096912 -0.000129675 0.000287985 7 1 -0.000044339 -0.000005043 -0.000004992 8 1 -0.000066104 -0.000018604 -0.000033959 9 8 0.000046985 0.000037552 -0.000120921 10 6 -0.000009079 0.000347844 0.001307639 11 1 0.000050260 -0.000007477 -0.000172175 12 1 -0.000082251 -0.000036302 -0.000136268 13 1 -0.000351984 0.000192985 0.000205325 14 1 -0.000015290 0.000014443 -0.000104368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571945 RMS 0.000390919 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4667597565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000026 -0.000101 0.000006 Rot= 1.000000 -0.000001 -0.000004 0.000010 Ang= -0.00 deg. 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) = -416.170219140 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55585067D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.70D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.61D-06 3.19D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12621 -19.11343 -14.37690 -14.36185 -10.32487 Alpha occ. eigenvalues -- -10.30698 -10.25081 -10.18953 -1.09385 -1.06799 Alpha occ. eigenvalues -- -0.99569 -0.92389 -0.79491 -0.69532 -0.66614 Alpha occ. eigenvalues -- -0.62796 -0.54500 -0.52600 -0.51360 -0.47505 Alpha occ. eigenvalues -- -0.46418 -0.45113 -0.42389 -0.42070 -0.40454 Alpha occ. eigenvalues -- -0.39887 -0.31045 -0.30816 -0.28794 -0.28197 Alpha virt. eigenvalues -- -0.03263 -0.00877 0.00959 0.01661 0.02337 Alpha virt. eigenvalues -- 0.03118 0.04735 0.05060 0.05735 0.06166 Alpha virt. eigenvalues -- 0.06957 0.08600 0.09118 0.09368 0.10331 Alpha virt. eigenvalues -- 0.11599 0.12246 0.13643 0.14275 0.14400 Alpha virt. eigenvalues -- 0.15650 0.16482 0.17086 0.17915 0.19428 Alpha virt. eigenvalues -- 0.20037 0.20922 0.21361 0.22866 0.23723 Alpha virt. eigenvalues -- 0.24501 0.26003 0.26090 0.26494 0.27397 Alpha virt. eigenvalues -- 0.28792 0.29714 0.30587 0.31149 0.31408 Alpha virt. eigenvalues -- 0.31984 0.32447 0.33523 0.35814 0.38212 Alpha virt. eigenvalues -- 0.39912 0.40583 0.44019 0.45503 0.46091 Alpha virt. eigenvalues -- 0.48549 0.51428 0.52980 0.55604 0.55936 Alpha virt. eigenvalues -- 0.57478 0.59390 0.60917 0.61253 0.63293 Alpha virt. eigenvalues -- 0.63950 0.65240 0.66312 0.67363 0.69756 Alpha virt. eigenvalues -- 0.71325 0.72196 0.72235 0.75625 0.77414 Alpha virt. eigenvalues -- 0.79134 0.80827 0.83182 0.83836 0.84977 Alpha virt. eigenvalues -- 0.86444 0.91572 0.93081 0.95062 0.96174 Alpha virt. eigenvalues -- 1.00312 1.01761 1.02229 1.06684 1.07221 Alpha virt. eigenvalues -- 1.10622 1.10787 1.11400 1.12478 1.14797 Alpha virt. eigenvalues -- 1.15498 1.15722 1.19162 1.22078 1.23515 Alpha virt. eigenvalues -- 1.24664 1.27242 1.30481 1.31533 1.34606 Alpha virt. eigenvalues -- 1.36587 1.37931 1.40456 1.42479 1.45928 Alpha virt. eigenvalues -- 1.47526 1.50745 1.53894 1.59724 1.61865 Alpha virt. eigenvalues -- 1.65446 1.66893 1.71160 1.73139 1.73962 Alpha virt. eigenvalues -- 1.76858 1.81680 1.84320 1.85406 1.87506 Alpha virt. eigenvalues -- 1.89954 1.91857 1.93313 1.97193 1.99448 Alpha virt. eigenvalues -- 2.04057 2.09636 2.13595 2.17893 2.21256 Alpha virt. eigenvalues -- 2.23065 2.25712 2.27873 2.34552 2.37279 Alpha virt. eigenvalues -- 2.42087 2.45051 2.45568 2.55560 2.58763 Alpha virt. eigenvalues -- 2.61753 2.63347 2.65838 2.68566 2.72572 Alpha virt. eigenvalues -- 2.76443 2.79315 2.82868 2.85341 2.89198 Alpha virt. eigenvalues -- 2.91557 2.93953 3.06700 3.14771 3.22200 Alpha virt. eigenvalues -- 3.26199 3.26679 3.30874 3.32572 3.33293 Alpha virt. eigenvalues -- 3.39256 3.41933 3.44021 3.47430 3.49318 Alpha virt. eigenvalues -- 3.50838 3.52226 3.53312 3.57904 3.59084 Alpha virt. eigenvalues -- 3.63199 3.64156 3.66839 3.71367 3.75125 Alpha virt. eigenvalues -- 3.83204 3.89087 3.91916 3.99138 4.10311 Alpha virt. eigenvalues -- 4.21117 4.22763 4.27025 4.43787 4.85031 Alpha virt. eigenvalues -- 4.93325 4.93599 4.96524 4.98677 5.02217 Alpha virt. eigenvalues -- 5.02928 5.06297 5.08149 5.09563 5.12044 Alpha virt. eigenvalues -- 5.14763 5.28115 5.34931 5.38010 5.58177 Alpha virt. eigenvalues -- 5.65250 5.72482 6.08821 6.18958 6.81036 Alpha virt. eigenvalues -- 6.83427 6.84870 6.87297 7.06698 7.08396 Alpha virt. eigenvalues -- 7.22195 7.23185 7.28269 7.29829 23.89553 Alpha virt. eigenvalues -- 23.97659 24.02310 24.19567 35.58623 35.67972 Alpha virt. eigenvalues -- 50.02610 50.06858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349489 -0.116043 0.012684 -0.104896 0.020728 0.282183 2 C -0.116043 5.166006 0.341325 -0.035344 -0.003608 0.007528 3 N 0.012684 0.341325 6.411677 0.355314 -0.030695 -0.050259 4 C -0.104896 -0.035344 0.355314 4.535995 0.337888 0.435543 5 O 0.020728 -0.003608 -0.030695 0.337888 8.208071 -0.057185 6 N 0.282183 0.007528 -0.050259 0.435543 -0.057185 6.481649 7 H -0.065497 0.026759 0.003092 -0.041395 0.009439 0.396270 8 H 0.002152 -0.033222 0.381732 -0.039905 0.007251 0.009880 9 O 0.049225 0.309026 -0.051857 0.005272 0.000667 -0.000053 10 C 0.034302 0.040177 -0.012931 -0.022412 0.004096 -0.048861 11 H -0.017346 -0.013340 -0.000543 0.001467 0.000021 0.006371 12 H -0.053435 0.014781 -0.000480 -0.001800 0.000035 -0.003932 13 H -0.026384 -0.007042 0.000752 -0.002092 -0.000155 -0.001216 14 H 0.483190 -0.070635 0.007367 0.000676 0.001528 -0.070471 7 8 9 10 11 12 1 C -0.065497 0.002152 0.049225 0.034302 -0.017346 -0.053435 2 C 0.026759 -0.033222 0.309026 0.040177 -0.013340 0.014781 3 N 0.003092 0.381732 -0.051857 -0.012931 -0.000543 -0.000480 4 C -0.041395 -0.039905 0.005272 -0.022412 0.001467 -0.001800 5 O 0.009439 0.007251 0.000667 0.004096 0.000021 0.000035 6 N 0.396270 0.009880 -0.000053 -0.048861 0.006371 -0.003932 7 H 0.419583 0.000061 -0.000332 0.002277 -0.000166 0.001913 8 H 0.000061 0.394035 0.010357 0.003513 -0.000050 0.000037 9 O -0.000332 0.010357 8.186580 -0.040433 0.001275 -0.000168 10 C 0.002277 0.003513 -0.040433 5.291978 0.404878 0.414823 11 H -0.000166 -0.000050 0.001275 0.404878 0.514551 -0.026407 12 H 0.001913 0.000037 -0.000168 0.414823 -0.026407 0.567739 13 H 0.000202 -0.000103 0.000170 0.410396 -0.024404 -0.029443 14 H -0.003419 -0.000277 -0.004985 -0.050990 -0.002725 -0.006607 13 14 1 C -0.026384 0.483190 2 C -0.007042 -0.070635 3 N 0.000752 0.007367 4 C -0.002092 0.000676 5 O -0.000155 0.001528 6 N -0.001216 -0.070471 7 H 0.000202 -0.003419 8 H -0.000103 -0.000277 9 O 0.000170 -0.004985 10 C 0.410396 -0.050990 11 H -0.024404 -0.002725 12 H -0.029443 -0.006607 13 H 0.536307 0.006531 14 H 0.006531 0.593131 Mulliken charges: 1 1 C 0.149648 2 C 0.373632 3 N -0.367178 4 C 0.575690 5 O -0.498080 6 N -0.387447 7 H 0.251216 8 H 0.264541 9 O -0.464742 10 C -0.430813 11 H 0.156418 12 H 0.122944 13 H 0.136482 14 H 0.117688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267336 2 C 0.373632 3 N -0.102636 4 C 0.575690 5 O -0.498080 6 N -0.136231 9 O -0.464742 10 C -0.014969 APT charges: 1 1 C 0.243978 2 C 1.064162 3 N -0.808696 4 C 1.409583 5 O -0.887287 6 N -0.697093 7 H 0.212512 8 H 0.233029 9 O -0.794258 10 C 0.043355 11 H 0.017635 12 H -0.008076 13 H 0.003856 14 H -0.032699 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211278 2 C 1.064162 3 N -0.575667 4 C 1.409583 5 O -0.887287 6 N -0.484581 9 O -0.794258 10 C 0.056770 Electronic spatial extent (au): = 892.9587 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4316 Y= -2.2990 Z= 0.7887 Tot= 2.8208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0637 YY= -43.6222 ZZ= -45.2204 XY= -7.5787 XZ= -0.6913 YZ= -2.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4283 YY= 6.0133 ZZ= 4.4150 XY= -7.5787 XZ= -0.6913 YZ= -2.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7853 YYY= -6.3099 ZZZ= 1.0760 XYY= -17.9336 XXY= -5.4870 XXZ= 2.0279 XZZ= -0.4709 YZZ= 0.6769 YYZ= 1.5761 XYZ= 2.1432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.3686 YYYY= -347.4234 ZZZZ= -78.2903 XXXY= -17.2279 XXXZ= -5.7781 YYYX= -16.9779 YYYZ= -16.1430 ZZZX= 2.3189 ZZZY= -2.1161 XXYY= -181.2679 XXZZ= -126.2088 YYZZ= -74.8090 XXYZ= -4.2781 YYXZ= 0.4123 ZZXY= 1.8912 N-N= 3.774667597565D+02 E-N=-1.728429986630D+03 KE= 4.146255390684D+02 Exact polarizability: 85.791 0.749 68.774 2.211 -1.821 47.535 Approx polarizability: 124.199 6.204 96.964 5.423 -3.710 70.922 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 0.001473894 0.000592197 0.000073391 2 6 -0.000382948 0.000287471 0.000304919 3 7 0.000139642 -0.000252899 -0.000002307 4 6 0.000065167 -0.000031409 0.000045703 5 8 0.000068429 -0.000074360 0.000021878 6 7 -0.000804409 -0.000306615 -0.000437035 7 1 -0.000329592 0.000062411 -0.000077550 8 1 0.000054038 -0.000001863 -0.000006785 9 8 -0.000035999 -0.000252982 -0.000040561 10 6 -0.000679209 -0.000553828 0.000070946 11 1 -0.000184819 0.000177097 0.000155245 12 1 0.000204123 -0.000033148 -0.000057361 13 1 0.000102596 0.000116408 -0.000021039 14 1 0.000309085 0.000271521 -0.000029445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473894 RMS 0.000351057 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4657588863 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000026 0.000101 -0.000006 Rot= 1.000000 0.000001 0.000004 -0.000010 Ang= 0.00 deg. 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) = -416.170219166 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55404708D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 8.04D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.58D-06 3.44D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12617 -19.11330 -14.37696 -14.36176 -10.32465 Alpha occ. eigenvalues -- -10.30694 -10.25107 -10.18949 -1.09387 -1.06804 Alpha occ. eigenvalues -- -0.99536 -0.92363 -0.79541 -0.69539 -0.66580 Alpha occ. eigenvalues -- -0.62789 -0.54505 -0.52577 -0.51349 -0.47514 Alpha occ. eigenvalues -- -0.46419 -0.45116 -0.42423 -0.42006 -0.40490 Alpha occ. eigenvalues -- -0.39879 -0.31026 -0.30821 -0.28802 -0.28204 Alpha virt. eigenvalues -- -0.03250 -0.00875 0.00964 0.01665 0.02326 Alpha virt. eigenvalues -- 0.03130 0.04740 0.05068 0.05735 0.06157 Alpha virt. eigenvalues -- 0.06958 0.08590 0.09117 0.09372 0.10330 Alpha virt. eigenvalues -- 0.11585 0.12235 0.13652 0.14211 0.14379 Alpha virt. eigenvalues -- 0.15658 0.16485 0.17092 0.17916 0.19436 Alpha virt. eigenvalues -- 0.20057 0.20903 0.21364 0.22873 0.23688 Alpha virt. eigenvalues -- 0.24519 0.26019 0.26087 0.26507 0.27390 Alpha virt. eigenvalues -- 0.28800 0.29693 0.30585 0.31156 0.31406 Alpha virt. eigenvalues -- 0.31975 0.32459 0.33550 0.35806 0.38235 Alpha virt. eigenvalues -- 0.39884 0.40586 0.43985 0.45525 0.46110 Alpha virt. eigenvalues -- 0.48600 0.51452 0.52999 0.55607 0.55869 Alpha virt. eigenvalues -- 0.57467 0.59411 0.60883 0.61272 0.63235 Alpha virt. eigenvalues -- 0.63957 0.65223 0.66270 0.67337 0.69809 Alpha virt. eigenvalues -- 0.71316 0.72187 0.72251 0.75632 0.77437 Alpha virt. eigenvalues -- 0.79125 0.80834 0.83131 0.83856 0.84982 Alpha virt. eigenvalues -- 0.86404 0.91532 0.93115 0.95110 0.96220 Alpha virt. eigenvalues -- 1.00279 1.01793 1.02295 1.06694 1.07191 Alpha virt. eigenvalues -- 1.10635 1.10800 1.11399 1.12477 1.14813 Alpha virt. eigenvalues -- 1.15463 1.15767 1.19143 1.22086 1.23588 Alpha virt. eigenvalues -- 1.24621 1.27203 1.30455 1.31521 1.34618 Alpha virt. eigenvalues -- 1.36515 1.37950 1.40455 1.42465 1.45927 Alpha virt. eigenvalues -- 1.47526 1.50660 1.53917 1.59590 1.61799 Alpha virt. eigenvalues -- 1.65427 1.66862 1.71194 1.73136 1.74074 Alpha virt. eigenvalues -- 1.76876 1.81491 1.84237 1.85527 1.87490 Alpha virt. eigenvalues -- 1.89991 1.91808 1.93368 1.97147 1.99610 Alpha virt. eigenvalues -- 2.04060 2.09634 2.13533 2.17866 2.21297 Alpha virt. eigenvalues -- 2.22955 2.25688 2.27846 2.34579 2.37283 Alpha virt. eigenvalues -- 2.41909 2.44974 2.45556 2.55614 2.58793 Alpha virt. eigenvalues -- 2.61734 2.63279 2.65893 2.68506 2.72577 Alpha virt. eigenvalues -- 2.76392 2.79298 2.82930 2.85373 2.89236 Alpha virt. eigenvalues -- 2.91635 2.93816 3.06646 3.14679 3.22186 Alpha virt. eigenvalues -- 3.26158 3.26808 3.30953 3.32554 3.33159 Alpha virt. eigenvalues -- 3.39373 3.41894 3.43992 3.47613 3.49333 Alpha virt. eigenvalues -- 3.50863 3.52236 3.53346 3.57851 3.59039 Alpha virt. eigenvalues -- 3.63085 3.64160 3.66797 3.71260 3.75161 Alpha virt. eigenvalues -- 3.83104 3.89115 3.91931 3.99120 4.10322 Alpha virt. eigenvalues -- 4.21106 4.22836 4.26891 4.44212 4.85060 Alpha virt. eigenvalues -- 4.93266 4.93582 4.96532 4.98556 5.02157 Alpha virt. eigenvalues -- 5.02881 5.06333 5.08112 5.09497 5.12040 Alpha virt. eigenvalues -- 5.14613 5.28190 5.34900 5.38058 5.58096 Alpha virt. eigenvalues -- 5.65358 5.72505 6.08864 6.19002 6.81044 Alpha virt. eigenvalues -- 6.83436 6.84876 6.87303 7.06701 7.08402 Alpha virt. eigenvalues -- 7.22199 7.23197 7.28261 7.29831 23.89480 Alpha virt. eigenvalues -- 23.97666 24.02320 24.19519 35.58631 35.67982 Alpha virt. eigenvalues -- 50.02618 50.06873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347067 -0.114061 0.013172 -0.103864 0.020259 0.283956 2 C -0.114061 5.165933 0.341242 -0.035723 -0.003334 0.005492 3 N 0.013172 0.341242 6.410670 0.355286 -0.030604 -0.050311 4 C -0.103864 -0.035723 0.355286 4.535380 0.337865 0.435423 5 O 0.020259 -0.003334 -0.030604 0.337865 8.208456 -0.057259 6 N 0.283956 0.005492 -0.050311 0.435423 -0.057259 6.482817 7 H -0.064967 0.026700 0.003067 -0.041537 0.009508 0.395671 8 H 0.002183 -0.033532 0.381889 -0.039789 0.007264 0.009878 9 O 0.049926 0.308543 -0.051704 0.005342 0.000658 -0.000076 10 C 0.035381 0.039351 -0.012605 -0.022861 0.004181 -0.049725 11 H -0.017958 -0.013718 -0.000552 0.001499 0.000021 0.006531 12 H -0.052618 0.014713 -0.000484 -0.001777 0.000033 -0.004078 13 H -0.026199 -0.006825 0.000763 -0.002115 -0.000152 -0.001344 14 H 0.482845 -0.071377 0.007443 0.000564 0.001511 -0.068947 7 8 9 10 11 12 1 C -0.064967 0.002183 0.049926 0.035381 -0.017958 -0.052618 2 C 0.026700 -0.033532 0.308543 0.039351 -0.013718 0.014713 3 N 0.003067 0.381889 -0.051704 -0.012605 -0.000552 -0.000484 4 C -0.041537 -0.039789 0.005342 -0.022861 0.001499 -0.001777 5 O 0.009508 0.007264 0.000658 0.004181 0.000021 0.000033 6 N 0.395671 0.009878 -0.000076 -0.049725 0.006531 -0.004078 7 H 0.419290 0.000058 -0.000328 0.002289 -0.000168 0.001879 8 H 0.000058 0.394060 0.010300 0.003515 -0.000051 0.000036 9 O -0.000328 0.010300 8.186800 -0.041019 0.001359 -0.000177 10 C 0.002289 0.003515 -0.041019 5.292780 0.405120 0.414580 11 H -0.000168 -0.000051 0.001359 0.405120 0.515025 -0.026424 12 H 0.001879 0.000036 -0.000177 0.414580 -0.026424 0.566815 13 H 0.000204 -0.000104 0.000169 0.410210 -0.024476 -0.029297 14 H -0.003279 -0.000281 -0.005087 -0.050660 -0.002847 -0.006533 13 14 1 C -0.026199 0.482845 2 C -0.006825 -0.071377 3 N 0.000763 0.007443 4 C -0.002115 0.000564 5 O -0.000152 0.001511 6 N -0.001344 -0.068947 7 H 0.000204 -0.003279 8 H -0.000104 -0.000281 9 O 0.000169 -0.005087 10 C 0.410210 -0.050660 11 H -0.024476 -0.002847 12 H -0.029297 -0.006533 13 H 0.536179 0.006514 14 H 0.006514 0.591598 Mulliken charges: 1 1 C 0.144878 2 C 0.376596 3 N -0.367270 4 C 0.576307 5 O -0.498407 6 N -0.388028 7 H 0.251611 8 H 0.264575 9 O -0.464705 10 C -0.430539 11 H 0.156640 12 H 0.123332 13 H 0.136473 14 H 0.118537 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263415 2 C 0.376596 3 N -0.102695 4 C 0.576307 5 O -0.498407 6 N -0.136417 9 O -0.464705 10 C -0.014093 APT charges: 1 1 C 0.245014 2 C 1.063559 3 N -0.808487 4 C 1.408582 5 O -0.887275 6 N -0.697395 7 H 0.212242 8 H 0.232961 9 O -0.794357 10 C 0.043190 11 H 0.017245 12 H -0.007153 13 H 0.004115 14 H -0.032241 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212773 2 C 1.063559 3 N -0.575525 4 C 1.408582 5 O -0.887275 6 N -0.485153 9 O -0.794357 10 C 0.057397 Electronic spatial extent (au): = 892.9459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4375 Y= -2.2925 Z= 0.7898 Tot= 2.8189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0587 YY= -43.6266 ZZ= -45.2163 XY= -7.5770 XZ= -0.6816 YZ= -2.6748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4248 YY= 6.0073 ZZ= 4.4175 XY= -7.5770 XZ= -0.6816 YZ= -2.6748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7513 YYY= -6.3419 ZZZ= 1.0597 XYY= -17.9184 XXY= -5.5592 XXZ= 2.0721 XZZ= -0.4413 YZZ= 0.6963 YYZ= 1.5422 XYZ= 2.1503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.8625 YYYY= -347.2969 ZZZZ= -78.2374 XXXY= -17.2344 XXXZ= -5.7547 YYYX= -17.1436 YYYZ= -16.1156 ZZZX= 2.2695 ZZZY= -2.1230 XXYY= -181.0958 XXZZ= -126.1657 YYZZ= -74.8294 XXYZ= -4.3168 YYXZ= 0.3601 ZZXY= 1.8587 N-N= 3.774657588863D+02 E-N=-1.728430065667D+03 KE= 4.146260228374D+02 Exact polarizability: 85.791 0.775 68.753 2.233 -1.806 47.521 Approx polarizability: 124.210 6.246 96.925 5.459 -3.668 70.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460442 -0.000585412 -0.000064990 2 6 0.000382901 -0.000287541 -0.000303600 3 7 -0.000140267 0.000252930 0.000003840 4 6 -0.000065690 0.000032135 -0.000045389 5 8 -0.000068571 0.000074546 -0.000020110 6 7 0.000787597 0.000294150 0.000435130 7 1 0.000330561 -0.000057527 0.000074777 8 1 -0.000054191 0.000001861 0.000009379 9 8 0.000036135 0.000252904 0.000041540 10 6 0.000682215 0.000551755 -0.000075204 11 1 0.000182319 -0.000179587 -0.000158144 12 1 -0.000203381 0.000037126 0.000054309 13 1 -0.000102376 -0.000115215 0.000022314 14 1 -0.000306811 -0.000272126 0.000026147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460442 RMS 0.000348200 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4286862198 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000016 0.000045 -0.000007 Rot= 1.000000 0.000024 -0.000003 -0.000019 Ang= 0.00 deg. 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) = -416.170218147 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55997408D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.91D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.62D-06 3.35D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.65D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.38 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 -- -19.12650 -19.11329 -14.37699 -14.36167 -10.32472 Alpha occ. eigenvalues -- -10.30723 -10.25096 -10.18955 -1.09377 -1.06807 Alpha occ. eigenvalues -- -0.99534 -0.92354 -0.79501 -0.69554 -0.66573 Alpha occ. eigenvalues -- -0.62779 -0.54518 -0.52584 -0.51349 -0.47490 Alpha occ. eigenvalues -- -0.46431 -0.45113 -0.42405 -0.42032 -0.40470 Alpha occ. eigenvalues -- -0.39885 -0.31045 -0.30820 -0.28785 -0.28205 Alpha virt. eigenvalues -- -0.03273 -0.00878 0.00962 0.01665 0.02326 Alpha virt. eigenvalues -- 0.03119 0.04736 0.05067 0.05737 0.06162 Alpha virt. eigenvalues -- 0.06957 0.08592 0.09117 0.09370 0.10336 Alpha virt. eigenvalues -- 0.11592 0.12235 0.13649 0.14256 0.14391 Alpha virt. eigenvalues -- 0.15649 0.16482 0.17085 0.17929 0.19432 Alpha virt. eigenvalues -- 0.20042 0.20924 0.21353 0.22862 0.23704 Alpha virt. eigenvalues -- 0.24505 0.25993 0.26091 0.26502 0.27392 Alpha virt. eigenvalues -- 0.28791 0.29695 0.30586 0.31132 0.31395 Alpha virt. eigenvalues -- 0.31982 0.32443 0.33524 0.35840 0.38227 Alpha virt. eigenvalues -- 0.39866 0.40576 0.44012 0.45455 0.46096 Alpha virt. eigenvalues -- 0.48561 0.51467 0.52976 0.55600 0.55880 Alpha virt. eigenvalues -- 0.57469 0.59404 0.60879 0.61241 0.63263 Alpha virt. eigenvalues -- 0.63942 0.65244 0.66309 0.67360 0.69777 Alpha virt. eigenvalues -- 0.71319 0.72200 0.72233 0.75645 0.77420 Alpha virt. eigenvalues -- 0.79139 0.80825 0.83158 0.83839 0.84982 Alpha virt. eigenvalues -- 0.86406 0.91541 0.93095 0.95046 0.96203 Alpha virt. eigenvalues -- 1.00315 1.01759 1.02266 1.06671 1.07211 Alpha virt. eigenvalues -- 1.10649 1.10787 1.11405 1.12474 1.14801 Alpha virt. eigenvalues -- 1.15481 1.15742 1.19145 1.22059 1.23564 Alpha virt. eigenvalues -- 1.24641 1.27226 1.30419 1.31528 1.34610 Alpha virt. eigenvalues -- 1.36554 1.37969 1.40424 1.42439 1.45908 Alpha virt. eigenvalues -- 1.47508 1.50724 1.53850 1.59676 1.61777 Alpha virt. eigenvalues -- 1.65398 1.66896 1.71176 1.73114 1.74039 Alpha virt. eigenvalues -- 1.76862 1.81542 1.84210 1.85480 1.87504 Alpha virt. eigenvalues -- 1.90010 1.91795 1.93320 1.97182 1.99495 Alpha virt. eigenvalues -- 2.04042 2.09625 2.13528 2.17895 2.21285 Alpha virt. eigenvalues -- 2.23016 2.25680 2.27779 2.34567 2.37266 Alpha virt. eigenvalues -- 2.41943 2.45050 2.45572 2.55579 2.58765 Alpha virt. eigenvalues -- 2.61735 2.63300 2.65857 2.68520 2.72604 Alpha virt. eigenvalues -- 2.76419 2.79302 2.82849 2.85353 2.89191 Alpha virt. eigenvalues -- 2.91585 2.93909 3.06656 3.14709 3.22181 Alpha virt. eigenvalues -- 3.26207 3.26759 3.30965 3.32516 3.33183 Alpha virt. eigenvalues -- 3.39310 3.41884 3.43994 3.47563 3.49401 Alpha virt. eigenvalues -- 3.50838 3.52280 3.53279 3.57878 3.59084 Alpha virt. eigenvalues -- 3.63085 3.64108 3.66778 3.71334 3.75156 Alpha virt. eigenvalues -- 3.83076 3.89068 3.91874 3.99149 4.10347 Alpha virt. eigenvalues -- 4.21080 4.22814 4.26936 4.43967 4.84973 Alpha virt. eigenvalues -- 4.93314 4.93597 4.96509 4.98575 5.02197 Alpha virt. eigenvalues -- 5.02970 5.06270 5.08106 5.09489 5.12051 Alpha virt. eigenvalues -- 5.14683 5.28077 5.34920 5.37942 5.58161 Alpha virt. eigenvalues -- 5.65188 5.72452 6.08773 6.18926 6.81021 Alpha virt. eigenvalues -- 6.83419 6.84843 6.87299 7.06682 7.08380 Alpha virt. eigenvalues -- 7.22185 7.23173 7.28261 7.29833 23.89531 Alpha virt. eigenvalues -- 23.97624 24.02258 24.19435 35.58590 35.67944 Alpha virt. eigenvalues -- 50.02581 50.06846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349337 -0.116484 0.013289 -0.104487 0.020121 0.282835 2 C -0.116484 5.168128 0.340183 -0.035585 -0.003287 0.006605 3 N 0.013289 0.340183 6.411809 0.355890 -0.030703 -0.050371 4 C -0.104487 -0.035585 0.355890 4.535199 0.338067 0.434679 5 O 0.020121 -0.003287 -0.030703 0.338067 8.208396 -0.057208 6 N 0.282835 0.006605 -0.050371 0.434679 -0.057208 6.484291 7 H -0.065228 0.026749 0.003034 -0.041201 0.009485 0.395999 8 H 0.002052 -0.033100 0.381771 -0.039985 0.007231 0.009926 9 O 0.050425 0.308435 -0.051713 0.005217 0.000656 -0.000075 10 C 0.034502 0.039934 -0.012852 -0.022462 0.004149 -0.049147 11 H -0.017687 -0.013559 -0.000556 0.001484 0.000021 0.006466 12 H -0.053009 0.014815 -0.000490 -0.001786 0.000035 -0.004024 13 H -0.026109 -0.007003 0.000779 -0.002130 -0.000152 -0.001295 14 H 0.483365 -0.071928 0.007513 0.000579 0.001521 -0.069496 7 8 9 10 11 12 1 C -0.065228 0.002052 0.050425 0.034502 -0.017687 -0.053009 2 C 0.026749 -0.033100 0.308435 0.039934 -0.013559 0.014815 3 N 0.003034 0.381771 -0.051713 -0.012852 -0.000556 -0.000490 4 C -0.041201 -0.039985 0.005217 -0.022462 0.001484 -0.001786 5 O 0.009485 0.007231 0.000656 0.004149 0.000021 0.000035 6 N 0.395999 0.009926 -0.000075 -0.049147 0.006466 -0.004024 7 H 0.419187 0.000059 -0.000327 0.002208 -0.000167 0.001900 8 H 0.000059 0.393966 0.010360 0.003521 -0.000051 0.000036 9 O -0.000327 0.010360 8.185960 -0.040733 0.001319 -0.000174 10 C 0.002208 0.003521 -0.040733 5.292185 0.405017 0.414642 11 H -0.000167 -0.000051 0.001319 0.405017 0.514930 -0.026418 12 H 0.001900 0.000036 -0.000174 0.414642 -0.026418 0.567204 13 H 0.000203 -0.000103 0.000166 0.410341 -0.024451 -0.029358 14 H -0.003348 -0.000281 -0.005093 -0.050503 -0.002785 -0.006546 13 14 1 C -0.026109 0.483365 2 C -0.007003 -0.071928 3 N 0.000779 0.007513 4 C -0.002130 0.000579 5 O -0.000152 0.001521 6 N -0.001295 -0.069496 7 H 0.000203 -0.003348 8 H -0.000103 -0.000281 9 O 0.000166 -0.005093 10 C 0.410341 -0.050503 11 H -0.024451 -0.002785 12 H -0.029358 -0.006546 13 H 0.536071 0.006492 14 H 0.006492 0.592077 Mulliken charges: 1 1 C 0.147079 2 C 0.376096 3 N -0.367583 4 C 0.576520 5 O -0.498333 6 N -0.389187 7 H 0.251446 8 H 0.264598 9 O -0.464424 10 C -0.430803 11 H 0.156436 12 H 0.123172 13 H 0.136550 14 H 0.118432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265511 2 C 0.376096 3 N -0.102985 4 C 0.576520 5 O -0.498333 6 N -0.137741 9 O -0.464424 10 C -0.014645 APT charges: 1 1 C 0.243700 2 C 1.064551 3 N -0.809024 4 C 1.408327 5 O -0.887166 6 N -0.697075 7 H 0.212657 8 H 0.233113 9 O -0.793780 10 C 0.043702 11 H 0.017226 12 H -0.007620 13 H 0.004019 14 H -0.032633 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211067 2 C 1.064551 3 N -0.575910 4 C 1.408327 5 O -0.887166 6 N -0.484417 9 O -0.793780 10 C 0.057328 Electronic spatial extent (au): = 893.0550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4421 Y= -2.2862 Z= 0.7892 Tot= 2.8159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0585 YY= -43.6248 ZZ= -45.2206 XY= -7.5767 XZ= -0.6801 YZ= -2.6738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4239 YY= 6.0099 ZZ= 4.4140 XY= -7.5767 XZ= -0.6801 YZ= -2.6738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7795 YYY= -6.3313 ZZZ= 1.0601 XYY= -17.9172 XXY= -5.4840 XXZ= 2.0478 XZZ= -0.4430 YZZ= 0.7030 YYZ= 1.5507 XYZ= 2.1563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7941 YYYY= -347.3121 ZZZZ= -78.2885 XXXY= -17.2046 XXXZ= -5.7647 YYYX= -17.0163 YYYZ= -16.1525 ZZZX= 2.2828 ZZZY= -2.1084 XXYY= -181.1610 XXZZ= -126.1972 YYZZ= -74.8387 XXYZ= -4.2986 YYXZ= 0.3786 ZZXY= 1.8842 N-N= 3.774286862198D+02 E-N=-1.728351250973D+03 KE= 4.146207764404D+02 Exact polarizability: 85.807 0.766 68.776 2.229 -1.799 47.543 Approx polarizability: 124.217 6.254 96.991 5.448 -3.667 70.939 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 0.000740733 -0.000017656 -0.000095125 2 6 -0.001201688 0.000941274 -0.000806779 3 7 0.000799211 -0.000094509 0.000193909 4 6 0.000006213 -0.001466712 0.000337814 5 8 0.000160011 0.000183247 -0.000054625 6 7 -0.000330390 0.001055846 -0.000094033 7 1 -0.000117821 0.000121660 0.000018202 8 1 0.000234242 0.000075035 0.000037463 9 8 -0.000051814 -0.000380048 0.000162010 10 6 -0.000014145 0.000072912 0.000314034 11 1 0.000017156 -0.000009509 -0.000045686 12 1 -0.000021923 -0.000004145 -0.000006525 13 1 -0.000058293 0.000032918 0.000040938 14 1 -0.000161492 -0.000510313 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466712 RMS 0.000448509 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5038648712 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000016 -0.000045 0.000007 Rot= 1.000000 -0.000024 0.000003 0.000019 Ang= -0.00 deg. 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) = -416.170218138 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.54973560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.82D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.58D-06 3.26D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.58D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12588 -19.11344 -14.37688 -14.36194 -10.32480 Alpha occ. eigenvalues -- -10.30669 -10.25092 -10.18946 -1.09395 -1.06796 Alpha occ. eigenvalues -- -0.99571 -0.92398 -0.79532 -0.69518 -0.66620 Alpha occ. eigenvalues -- -0.62805 -0.54487 -0.52594 -0.51360 -0.47528 Alpha occ. eigenvalues -- -0.46407 -0.45116 -0.42406 -0.42045 -0.40474 Alpha occ. eigenvalues -- -0.39880 -0.31026 -0.30817 -0.28811 -0.28195 Alpha virt. eigenvalues -- -0.03239 -0.00873 0.00961 0.01661 0.02337 Alpha virt. eigenvalues -- 0.03130 0.04740 0.05061 0.05734 0.06160 Alpha virt. eigenvalues -- 0.06958 0.08597 0.09118 0.09370 0.10326 Alpha virt. eigenvalues -- 0.11593 0.12245 0.13646 0.14231 0.14386 Alpha virt. eigenvalues -- 0.15660 0.16485 0.17093 0.17902 0.19431 Alpha virt. eigenvalues -- 0.20052 0.20900 0.21372 0.22877 0.23707 Alpha virt. eigenvalues -- 0.24515 0.26028 0.26086 0.26499 0.27395 Alpha virt. eigenvalues -- 0.28801 0.29711 0.30586 0.31170 0.31422 Alpha virt. eigenvalues -- 0.31978 0.32462 0.33549 0.35780 0.38219 Alpha virt. eigenvalues -- 0.39931 0.40592 0.43990 0.45568 0.46112 Alpha virt. eigenvalues -- 0.48588 0.51415 0.53002 0.55611 0.55923 Alpha virt. eigenvalues -- 0.57475 0.59398 0.60919 0.61283 0.63265 Alpha virt. eigenvalues -- 0.63965 0.65218 0.66273 0.67340 0.69788 Alpha virt. eigenvalues -- 0.71322 0.72196 0.72241 0.75611 0.77431 Alpha virt. eigenvalues -- 0.79120 0.80836 0.83155 0.83852 0.84976 Alpha virt. eigenvalues -- 0.86445 0.91563 0.93099 0.95126 0.96192 Alpha virt. eigenvalues -- 1.00276 1.01793 1.02259 1.06711 1.07197 Alpha virt. eigenvalues -- 1.10607 1.10800 1.11395 1.12480 1.14809 Alpha virt. eigenvalues -- 1.15480 1.15746 1.19160 1.22105 1.23539 Alpha virt. eigenvalues -- 1.24646 1.27221 1.30517 1.31526 1.34612 Alpha virt. eigenvalues -- 1.36548 1.37913 1.40489 1.42505 1.45946 Alpha virt. eigenvalues -- 1.47543 1.50681 1.53961 1.59640 1.61883 Alpha virt. eigenvalues -- 1.65476 1.66859 1.71180 1.73163 1.73996 Alpha virt. eigenvalues -- 1.76872 1.81629 1.84347 1.85448 1.87495 Alpha virt. eigenvalues -- 1.89934 1.91872 1.93363 1.97157 1.99564 Alpha virt. eigenvalues -- 2.04073 2.09645 2.13599 2.17863 2.21270 Alpha virt. eigenvalues -- 2.23005 2.25721 2.27939 2.34569 2.37295 Alpha virt. eigenvalues -- 2.42048 2.45010 2.45525 2.55595 2.58791 Alpha virt. eigenvalues -- 2.61751 2.63326 2.65875 2.68550 2.72544 Alpha virt. eigenvalues -- 2.76416 2.79308 2.82946 2.85362 2.89242 Alpha virt. eigenvalues -- 2.91606 2.93863 3.06688 3.14741 3.22205 Alpha virt. eigenvalues -- 3.26154 3.26727 3.30861 3.32608 3.33271 Alpha virt. eigenvalues -- 3.39324 3.41944 3.44013 3.47479 3.49249 Alpha virt. eigenvalues -- 3.50862 3.52183 3.53383 3.57879 3.59039 Alpha virt. eigenvalues -- 3.63198 3.64213 3.66857 3.71297 3.75128 Alpha virt. eigenvalues -- 3.83233 3.89134 3.91971 3.99109 4.10286 Alpha virt. eigenvalues -- 4.21144 4.22789 4.26978 4.44030 4.85118 Alpha virt. eigenvalues -- 4.93275 4.93587 4.96547 4.98660 5.02172 Alpha virt. eigenvalues -- 5.02842 5.06361 5.08155 5.09569 5.12037 Alpha virt. eigenvalues -- 5.14689 5.28230 5.34912 5.38123 5.58113 Alpha virt. eigenvalues -- 5.65421 5.72535 6.08912 6.19034 6.81059 Alpha virt. eigenvalues -- 6.83444 6.84903 6.87300 7.06717 7.08418 Alpha virt. eigenvalues -- 7.22208 7.23209 7.28269 7.29827 23.89501 Alpha virt. eigenvalues -- 23.97700 24.02375 24.19650 35.58665 35.68012 Alpha virt. eigenvalues -- 50.02646 50.06886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347248 -0.113659 0.012579 -0.104285 0.020862 0.283317 2 C -0.113659 5.163862 0.342366 -0.035477 -0.003654 0.006414 3 N 0.012579 0.342366 6.410556 0.354703 -0.030596 -0.050202 4 C -0.104285 -0.035477 0.354703 4.536195 0.337690 0.436281 5 O 0.020862 -0.003654 -0.030596 0.337690 8.208131 -0.057236 6 N 0.283317 0.006414 -0.050202 0.436281 -0.057236 6.480161 7 H -0.065234 0.026710 0.003125 -0.041728 0.009461 0.395944 8 H 0.002284 -0.033655 0.381846 -0.039710 0.007283 0.009832 9 O 0.048712 0.309143 -0.051850 0.005397 0.000669 -0.000053 10 C 0.035201 0.039590 -0.012687 -0.022810 0.004128 -0.049443 11 H -0.017616 -0.013497 -0.000539 0.001481 0.000021 0.006435 12 H -0.053046 0.014681 -0.000474 -0.001791 0.000034 -0.003988 13 H -0.026474 -0.006864 0.000736 -0.002076 -0.000155 -0.001265 14 H 0.482660 -0.070090 0.007299 0.000660 0.001517 -0.069919 7 8 9 10 11 12 1 C -0.065234 0.002284 0.048712 0.035201 -0.017616 -0.053046 2 C 0.026710 -0.033655 0.309143 0.039590 -0.013497 0.014681 3 N 0.003125 0.381846 -0.051850 -0.012687 -0.000539 -0.000474 4 C -0.041728 -0.039710 0.005397 -0.022810 0.001481 -0.001791 5 O 0.009461 0.007283 0.000669 0.004128 0.000021 0.000034 6 N 0.395944 0.009832 -0.000053 -0.049443 0.006435 -0.003988 7 H 0.419683 0.000060 -0.000333 0.002357 -0.000167 0.001891 8 H 0.000060 0.394131 0.010297 0.003507 -0.000051 0.000037 9 O -0.000333 0.010297 8.187422 -0.040715 0.001315 -0.000171 10 C 0.002357 0.003507 -0.040715 5.292551 0.404984 0.414764 11 H -0.000167 -0.000051 0.001315 0.404984 0.514645 -0.026414 12 H 0.001891 0.000037 -0.000171 0.414764 -0.026414 0.567348 13 H 0.000203 -0.000104 0.000172 0.410266 -0.024430 -0.029381 14 H -0.003349 -0.000278 -0.004979 -0.051143 -0.002787 -0.006594 13 14 1 C -0.026474 0.482660 2 C -0.006864 -0.070090 3 N 0.000736 0.007299 4 C -0.002076 0.000660 5 O -0.000155 0.001517 6 N -0.001265 -0.069919 7 H 0.000203 -0.003349 8 H -0.000104 -0.000278 9 O 0.000172 -0.004979 10 C 0.410266 -0.051143 11 H -0.024430 -0.002787 12 H -0.029381 -0.006594 13 H 0.536414 0.006553 14 H 0.006553 0.592655 Mulliken charges: 1 1 C 0.147451 2 C 0.374131 3 N -0.366862 4 C 0.575470 5 O -0.498155 6 N -0.386280 7 H 0.251379 8 H 0.264520 9 O -0.465025 10 C -0.430550 11 H 0.156619 12 H 0.123104 13 H 0.136405 14 H 0.117795 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265245 2 C 0.374131 3 N -0.102342 4 C 0.575470 5 O -0.498155 6 N -0.134901 9 O -0.465025 10 C -0.014421 APT charges: 1 1 C 0.245263 2 C 1.063195 3 N -0.808172 4 C 1.409847 5 O -0.887399 6 N -0.697407 7 H 0.212095 8 H 0.232875 9 O -0.794839 10 C 0.042858 11 H 0.017654 12 H -0.007612 13 H 0.003952 14 H -0.032311 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212952 2 C 1.063195 3 N -0.575297 4 C 1.409847 5 O -0.887399 6 N -0.485312 9 O -0.794839 10 C 0.056853 Electronic spatial extent (au): = 892.8495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4270 Y= -2.3054 Z= 0.7893 Tot= 2.8239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0640 YY= -43.6238 ZZ= -45.2161 XY= -7.5791 XZ= -0.6928 YZ= -2.6888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4293 YY= 6.0108 ZZ= 4.4185 XY= -7.5791 XZ= -0.6928 YZ= -2.6888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7572 YYY= -6.3210 ZZZ= 1.0754 XYY= -17.9348 XXY= -5.5623 XXZ= 2.0522 XZZ= -0.4693 YZZ= 0.6701 YYZ= 1.5676 XYZ= 2.1372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4374 YYYY= -347.4073 ZZZZ= -78.2394 XXXY= -17.2577 XXXZ= -5.7681 YYYX= -17.1053 YYYZ= -16.1061 ZZZX= 2.3053 ZZZY= -2.1304 XXYY= -181.2027 XXZZ= -126.1773 YYZZ= -74.7995 XXYZ= -4.2963 YYXZ= 0.3938 ZZXY= 1.8655 N-N= 3.775038648712D+02 E-N=-1.728508897682D+03 KE= 4.146308263816D+02 Exact polarizability: 85.775 0.758 68.751 2.215 -1.828 47.512 Approx polarizability: 124.191 6.195 96.898 5.434 -3.710 70.881 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 -0.000737762 0.000013951 0.000106105 2 6 0.001217494 -0.000938564 0.000807976 3 7 -0.000810820 0.000103729 -0.000195682 4 6 -0.000020391 0.001470174 -0.000339315 5 8 -0.000158273 -0.000182916 0.000056561 6 7 0.000337490 -0.001064266 0.000096300 7 1 0.000118835 -0.000122373 -0.000018932 8 1 -0.000234199 -0.000076027 -0.000034368 9 8 0.000050348 0.000378046 -0.000160842 10 6 0.000015121 -0.000072993 -0.000316188 11 1 -0.000017461 0.000009675 0.000043972 12 1 0.000021921 0.000004479 0.000004074 13 1 0.000057667 -0.000031573 -0.000042238 14 1 0.000160030 0.000508657 -0.000007423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470174 RMS 0.000450772 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4793315123 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000011 0.000069 0.000004 Rot= 1.000000 0.000029 0.000004 0.000014 Ang= 0.00 deg. 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) = -416.170216446 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55665873D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.74D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.88D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.57D-06 3.30D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12612 -19.11363 -14.37707 -14.36192 -10.32497 Alpha occ. eigenvalues -- -10.30685 -10.25083 -10.18940 -1.09394 -1.06791 Alpha occ. eigenvalues -- -0.99580 -0.92412 -0.79504 -0.69524 -0.66620 Alpha occ. eigenvalues -- -0.62813 -0.54539 -0.52585 -0.51323 -0.47505 Alpha occ. eigenvalues -- -0.46424 -0.45119 -0.42399 -0.42057 -0.40450 Alpha occ. eigenvalues -- -0.39881 -0.31042 -0.30831 -0.28802 -0.28201 Alpha virt. eigenvalues -- -0.03242 -0.00877 0.00959 0.01669 0.02328 Alpha virt. eigenvalues -- 0.03120 0.04741 0.05064 0.05736 0.06163 Alpha virt. eigenvalues -- 0.06957 0.08591 0.09121 0.09370 0.10336 Alpha virt. eigenvalues -- 0.11589 0.12230 0.13650 0.14277 0.14392 Alpha virt. eigenvalues -- 0.15663 0.16465 0.17081 0.17922 0.19429 Alpha virt. eigenvalues -- 0.20032 0.20907 0.21355 0.22882 0.23708 Alpha virt. eigenvalues -- 0.24505 0.26015 0.26088 0.26500 0.27395 Alpha virt. eigenvalues -- 0.28793 0.29699 0.30579 0.31164 0.31412 Alpha virt. eigenvalues -- 0.31973 0.32443 0.33534 0.35815 0.38235 Alpha virt. eigenvalues -- 0.39877 0.40574 0.44003 0.45563 0.46128 Alpha virt. eigenvalues -- 0.48567 0.51439 0.53022 0.55581 0.55892 Alpha virt. eigenvalues -- 0.57465 0.59389 0.60902 0.61267 0.63244 Alpha virt. eigenvalues -- 0.63945 0.65234 0.66273 0.67347 0.69804 Alpha virt. eigenvalues -- 0.71310 0.72202 0.72243 0.75612 0.77438 Alpha virt. eigenvalues -- 0.79122 0.80826 0.83159 0.83842 0.84971 Alpha virt. eigenvalues -- 0.86415 0.91553 0.93093 0.95076 0.96204 Alpha virt. eigenvalues -- 1.00289 1.01777 1.02275 1.06696 1.07169 Alpha virt. eigenvalues -- 1.10639 1.10794 1.11397 1.12487 1.14806 Alpha virt. eigenvalues -- 1.15493 1.15735 1.19140 1.22068 1.23607 Alpha virt. eigenvalues -- 1.24644 1.27229 1.30417 1.31526 1.34656 Alpha virt. eigenvalues -- 1.36598 1.37944 1.40434 1.42483 1.45933 Alpha virt. eigenvalues -- 1.47504 1.50670 1.53885 1.59597 1.61827 Alpha virt. eigenvalues -- 1.65449 1.66864 1.71148 1.73134 1.74062 Alpha virt. eigenvalues -- 1.76835 1.81588 1.84302 1.85450 1.87531 Alpha virt. eigenvalues -- 1.89966 1.91846 1.93375 1.97201 1.99582 Alpha virt. eigenvalues -- 2.04053 2.09624 2.13552 2.17888 2.21343 Alpha virt. eigenvalues -- 2.23018 2.25677 2.27734 2.34572 2.37328 Alpha virt. eigenvalues -- 2.42036 2.45026 2.45503 2.55618 2.58767 Alpha virt. eigenvalues -- 2.61713 2.63306 2.65802 2.68607 2.72597 Alpha virt. eigenvalues -- 2.76355 2.79280 2.82876 2.85404 2.89169 Alpha virt. eigenvalues -- 2.91555 2.93825 3.06625 3.14742 3.22217 Alpha virt. eigenvalues -- 3.26228 3.26685 3.30873 3.32508 3.33208 Alpha virt. eigenvalues -- 3.39368 3.41919 3.43928 3.47563 3.49394 Alpha virt. eigenvalues -- 3.50889 3.52166 3.53380 3.57918 3.59088 Alpha virt. eigenvalues -- 3.63145 3.64295 3.66845 3.71243 3.75199 Alpha virt. eigenvalues -- 3.83150 3.89127 3.91942 3.99202 4.10326 Alpha virt. eigenvalues -- 4.21052 4.22829 4.26728 4.44011 4.85067 Alpha virt. eigenvalues -- 4.93299 4.93577 4.96537 4.98705 5.02172 Alpha virt. eigenvalues -- 5.02885 5.06270 5.08111 5.09518 5.12085 Alpha virt. eigenvalues -- 5.14816 5.28242 5.34976 5.38160 5.58088 Alpha virt. eigenvalues -- 5.65249 5.72499 6.08814 6.18960 6.81032 Alpha virt. eigenvalues -- 6.83413 6.84872 6.87272 7.06694 7.08377 Alpha virt. eigenvalues -- 7.22191 7.23190 7.28244 7.29806 23.89519 Alpha virt. eigenvalues -- 23.97675 24.02279 24.19550 35.58628 35.68006 Alpha virt. eigenvalues -- 50.02598 50.06831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345937 -0.112872 0.012819 -0.103674 0.020418 0.283660 2 C -0.112872 5.164813 0.341406 -0.036164 -0.003414 0.006415 3 N 0.012819 0.341406 6.409162 0.355729 -0.030449 -0.050363 4 C -0.103674 -0.036164 0.355729 4.536181 0.337926 0.435359 5 O 0.020418 -0.003414 -0.030449 0.337926 8.207456 -0.056936 6 N 0.283660 0.006415 -0.050363 0.435359 -0.056936 6.481430 7 H -0.065401 0.026788 0.003038 -0.041715 0.009473 0.395969 8 H 0.002100 -0.033451 0.381883 -0.039895 0.007246 0.009892 9 O 0.049311 0.309178 -0.051621 0.005320 0.000664 -0.000020 10 C 0.035511 0.039417 -0.012692 -0.022924 0.004136 -0.049389 11 H -0.017340 -0.013468 -0.000544 0.001478 0.000021 0.006392 12 H -0.053516 0.014783 -0.000481 -0.001812 0.000034 -0.003990 13 H -0.026452 -0.007055 0.000775 -0.002072 -0.000153 -0.001125 14 H 0.483102 -0.071486 0.007551 0.000609 0.001518 -0.069562 7 8 9 10 11 12 1 C -0.065401 0.002100 0.049311 0.035511 -0.017340 -0.053516 2 C 0.026788 -0.033451 0.309178 0.039417 -0.013468 0.014783 3 N 0.003038 0.381883 -0.051621 -0.012692 -0.000544 -0.000481 4 C -0.041715 -0.039895 0.005320 -0.022924 0.001478 -0.001812 5 O 0.009473 0.007246 0.000664 0.004136 0.000021 0.000034 6 N 0.395969 0.009892 -0.000020 -0.049389 0.006392 -0.003990 7 H 0.419589 0.000061 -0.000331 0.002333 -0.000165 0.001904 8 H 0.000061 0.394252 0.010294 0.003521 -0.000051 0.000037 9 O -0.000331 0.010294 8.186569 -0.040812 0.001293 -0.000178 10 C 0.002333 0.003521 -0.040812 5.291874 0.404814 0.414944 11 H -0.000165 -0.000051 0.001293 0.404814 0.514721 -0.026448 12 H 0.001904 0.000037 -0.000178 0.414944 -0.026448 0.567656 13 H 0.000197 -0.000106 0.000181 0.410422 -0.024366 -0.029470 14 H -0.003348 -0.000287 -0.005049 -0.050494 -0.002768 -0.006564 13 14 1 C -0.026452 0.483102 2 C -0.007055 -0.071486 3 N 0.000775 0.007551 4 C -0.002072 0.000609 5 O -0.000153 0.001518 6 N -0.001125 -0.069562 7 H 0.000197 -0.003348 8 H -0.000106 -0.000287 9 O 0.000181 -0.005049 10 C 0.410422 -0.050494 11 H -0.024366 -0.002768 12 H -0.029470 -0.006564 13 H 0.536319 0.006508 14 H 0.006508 0.592123 Mulliken charges: 1 1 C 0.146397 2 C 0.375108 3 N -0.366212 4 C 0.575656 5 O -0.497941 6 N -0.387731 7 H 0.251607 8 H 0.264503 9 O -0.464800 10 C -0.430662 11 H 0.156431 12 H 0.123102 13 H 0.136396 14 H 0.118147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264543 2 C 0.375108 3 N -0.101709 4 C 0.575656 5 O -0.497941 6 N -0.136124 9 O -0.464800 10 C -0.014733 APT charges: 1 1 C 0.245158 2 C 1.063830 3 N -0.808441 4 C 1.409018 5 O -0.886784 6 N -0.696851 7 H 0.212129 8 H 0.232695 9 O -0.794724 10 C 0.043289 11 H 0.017619 12 H -0.007989 13 H 0.003979 14 H -0.032928 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212230 2 C 1.063830 3 N -0.575746 4 C 1.409018 5 O -0.886784 6 N -0.484722 9 O -0.794724 10 C 0.056898 Electronic spatial extent (au): = 892.9406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4215 Y= -2.2911 Z= 0.7873 Tot= 2.8089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0571 YY= -43.6422 ZZ= -45.2189 XY= -7.5650 XZ= -0.6893 YZ= -2.6700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4177 YY= 5.9972 ZZ= 4.4205 XY= -7.5650 XZ= -0.6893 YZ= -2.6700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7397 YYY= -6.2808 ZZZ= 1.0579 XYY= -17.9614 XXY= -5.5486 XXZ= 2.0577 XZZ= -0.4653 YZZ= 0.6978 YYZ= 1.5356 XYZ= 2.1540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4767 YYYY= -347.5397 ZZZZ= -78.2712 XXXY= -17.2109 XXXZ= -5.7651 YYYX= -17.0058 YYYZ= -16.1078 ZZZX= 2.2922 ZZZY= -2.1043 XXYY= -181.2474 XXZZ= -126.1863 YYZZ= -74.8364 XXYZ= -4.2954 YYXZ= 0.3640 ZZXY= 1.8759 N-N= 3.774793315123D+02 E-N=-1.728454018883D+03 KE= 4.146263559997D+02 Exact polarizability: 85.794 0.779 68.783 2.230 -1.804 47.530 Approx polarizability: 124.230 6.255 96.977 5.453 -3.674 70.916 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 0.000721818 0.001922070 0.000007804 2 6 0.001029819 -0.001041755 -0.000014730 3 7 -0.000401388 0.000891129 -0.000164543 4 6 0.000072750 0.000063629 -0.000088268 5 8 0.000479604 -0.000080416 0.000079828 6 7 -0.001370447 -0.000490390 0.000002499 7 1 0.000339938 -0.000172018 0.000066652 8 1 -0.000246237 -0.000031688 -0.000015738 9 8 -0.000483151 -0.000113038 0.000030238 10 6 -0.000131909 -0.000623299 0.000185815 11 1 -0.000082501 0.000119512 -0.000029643 12 1 0.000138370 -0.000048339 -0.000052182 13 1 0.000035300 0.000164145 0.000016301 14 1 -0.000101966 -0.000559542 -0.000024033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922070 RMS 0.000512233 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4531370740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000011 -0.000069 -0.000004 Rot= 1.000000 -0.000029 -0.000004 -0.000014 Ang= -0.00 deg. 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) = -416.170216458 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55328046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.01D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.77D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.83D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.62D-06 3.30D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12627 -19.11310 -14.37680 -14.36170 -10.32455 Alpha occ. eigenvalues -- -10.30708 -10.25104 -10.18962 -1.09378 -1.06812 Alpha occ. eigenvalues -- -0.99524 -0.92340 -0.79529 -0.69547 -0.66574 Alpha occ. eigenvalues -- -0.62772 -0.54467 -0.52591 -0.51387 -0.47514 Alpha occ. eigenvalues -- -0.46414 -0.45109 -0.42414 -0.42019 -0.40496 Alpha occ. eigenvalues -- -0.39883 -0.31029 -0.30806 -0.28794 -0.28199 Alpha virt. eigenvalues -- -0.03271 -0.00875 0.00965 0.01657 0.02335 Alpha virt. eigenvalues -- 0.03128 0.04735 0.05064 0.05735 0.06160 Alpha virt. eigenvalues -- 0.06958 0.08598 0.09115 0.09370 0.10326 Alpha virt. eigenvalues -- 0.11595 0.12250 0.13643 0.14210 0.14386 Alpha virt. eigenvalues -- 0.15646 0.16501 0.17097 0.17910 0.19434 Alpha virt. eigenvalues -- 0.20061 0.20917 0.21370 0.22857 0.23704 Alpha virt. eigenvalues -- 0.24514 0.26007 0.26089 0.26501 0.27393 Alpha virt. eigenvalues -- 0.28799 0.29708 0.30594 0.31139 0.31403 Alpha virt. eigenvalues -- 0.31987 0.32462 0.33538 0.35805 0.38211 Alpha virt. eigenvalues -- 0.39918 0.40595 0.44001 0.45466 0.46072 Alpha virt. eigenvalues -- 0.48583 0.51443 0.52957 0.55629 0.55911 Alpha virt. eigenvalues -- 0.57479 0.59412 0.60896 0.61257 0.63284 Alpha virt. eigenvalues -- 0.63962 0.65229 0.66309 0.67352 0.69762 Alpha virt. eigenvalues -- 0.71329 0.72202 0.72222 0.75644 0.77413 Alpha virt. eigenvalues -- 0.79138 0.80835 0.83153 0.83849 0.84987 Alpha virt. eigenvalues -- 0.86434 0.91552 0.93104 0.95094 0.96191 Alpha virt. eigenvalues -- 1.00302 1.01776 1.02250 1.06686 1.07240 Alpha virt. eigenvalues -- 1.10615 1.10794 1.11402 1.12467 1.14803 Alpha virt. eigenvalues -- 1.15469 1.15754 1.19165 1.22094 1.23492 Alpha virt. eigenvalues -- 1.24645 1.27218 1.30521 1.31527 1.34566 Alpha virt. eigenvalues -- 1.36504 1.37938 1.40477 1.42462 1.45922 Alpha virt. eigenvalues -- 1.47547 1.50734 1.53926 1.59718 1.61836 Alpha virt. eigenvalues -- 1.65425 1.66891 1.71206 1.73142 1.73972 Alpha virt. eigenvalues -- 1.76899 1.81584 1.84256 1.85481 1.87462 Alpha virt. eigenvalues -- 1.89977 1.91821 1.93307 1.97138 1.99477 Alpha virt. eigenvalues -- 2.04064 2.09645 2.13572 2.17872 2.21209 Alpha virt. eigenvalues -- 2.23005 2.25722 2.27988 2.34560 2.37232 Alpha virt. eigenvalues -- 2.41952 2.45044 2.45591 2.55555 2.58788 Alpha virt. eigenvalues -- 2.61772 2.63321 2.65930 2.68459 2.72551 Alpha virt. eigenvalues -- 2.76483 2.79331 2.82916 2.85313 2.89267 Alpha virt. eigenvalues -- 2.91632 2.93953 3.06718 3.14709 3.22171 Alpha virt. eigenvalues -- 3.26124 3.26809 3.30953 3.32618 3.33243 Alpha virt. eigenvalues -- 3.39264 3.41908 3.44082 3.47479 3.49248 Alpha virt. eigenvalues -- 3.50819 3.52295 3.53280 3.57838 3.59034 Alpha virt. eigenvalues -- 3.63143 3.64018 3.66794 3.71390 3.75085 Alpha virt. eigenvalues -- 3.83160 3.89075 3.91904 3.99057 4.10306 Alpha virt. eigenvalues -- 4.21166 4.22769 4.27188 4.43989 4.85026 Alpha virt. eigenvalues -- 4.93292 4.93603 4.96519 4.98528 5.02202 Alpha virt. eigenvalues -- 5.02924 5.06361 5.08151 5.09539 5.12003 Alpha virt. eigenvalues -- 5.14557 5.28061 5.34853 5.37910 5.58185 Alpha virt. eigenvalues -- 5.65358 5.72489 6.08871 6.19000 6.81048 Alpha virt. eigenvalues -- 6.83450 6.84873 6.87328 7.06705 7.08421 Alpha virt. eigenvalues -- 7.22202 7.23191 7.28286 7.29854 23.89515 Alpha virt. eigenvalues -- 23.97649 24.02352 24.19534 35.58625 35.67948 Alpha virt. eigenvalues -- 50.02629 50.06901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350649 -0.117257 0.013034 -0.105078 0.020568 0.282480 2 C -0.117257 5.167173 0.341158 -0.034916 -0.003529 0.006615 3 N 0.013034 0.341158 6.413188 0.354876 -0.030849 -0.050209 4 C -0.105078 -0.034916 0.354876 4.535201 0.337825 0.435603 5 O 0.020568 -0.003529 -0.030849 0.337825 8.209072 -0.057508 6 N 0.282480 0.006615 -0.050209 0.435603 -0.057508 6.483029 7 H -0.065061 0.026672 0.003121 -0.041219 0.009474 0.395971 8 H 0.002236 -0.033304 0.381736 -0.039801 0.007269 0.009866 9 O 0.049830 0.308397 -0.051941 0.005294 0.000661 -0.000108 10 C 0.034188 0.040102 -0.012845 -0.022351 0.004142 -0.049200 11 H -0.017963 -0.013589 -0.000551 0.001487 0.000021 0.006509 12 H -0.052541 0.014714 -0.000483 -0.001765 0.000034 -0.004022 13 H -0.026132 -0.006812 0.000739 -0.002134 -0.000154 -0.001434 14 H 0.482922 -0.070531 0.007261 0.000631 0.001521 -0.069853 7 8 9 10 11 12 1 C -0.065061 0.002236 0.049830 0.034188 -0.017963 -0.052541 2 C 0.026672 -0.033304 0.308397 0.040102 -0.013589 0.014714 3 N 0.003121 0.381736 -0.051941 -0.012845 -0.000551 -0.000483 4 C -0.041219 -0.039801 0.005294 -0.022351 0.001487 -0.001765 5 O 0.009474 0.007269 0.000661 0.004142 0.000021 0.000034 6 N 0.395971 0.009866 -0.000108 -0.049200 0.006509 -0.004022 7 H 0.419283 0.000057 -0.000330 0.002232 -0.000168 0.001888 8 H 0.000057 0.393843 0.010363 0.003507 -0.000051 0.000036 9 O -0.000330 0.010363 8.186808 -0.040636 0.001340 -0.000167 10 C 0.002232 0.003507 -0.040636 5.292869 0.405188 0.414462 11 H -0.000168 -0.000051 0.001340 0.405188 0.514854 -0.026384 12 H 0.001888 0.000036 -0.000167 0.414462 -0.026384 0.566897 13 H 0.000209 -0.000102 0.000158 0.410184 -0.024515 -0.029269 14 H -0.003349 -0.000272 -0.005024 -0.051152 -0.002803 -0.006575 13 14 1 C -0.026132 0.482922 2 C -0.006812 -0.070531 3 N 0.000739 0.007261 4 C -0.002134 0.000631 5 O -0.000154 0.001521 6 N -0.001434 -0.069853 7 H 0.000209 -0.003349 8 H -0.000102 -0.000272 9 O 0.000158 -0.005024 10 C 0.410184 -0.051152 11 H -0.024515 -0.002803 12 H -0.029269 -0.006575 13 H 0.536167 0.006537 14 H 0.006537 0.592605 Mulliken charges: 1 1 C 0.148125 2 C 0.375107 3 N -0.368236 4 C 0.576348 5 O -0.498546 6 N -0.387739 7 H 0.251221 8 H 0.264616 9 O -0.464646 10 C -0.430692 11 H 0.156625 12 H 0.123175 13 H 0.136559 14 H 0.118084 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266209 2 C 0.375107 3 N -0.103620 4 C 0.576348 5 O -0.498546 6 N -0.136518 9 O -0.464646 10 C -0.014333 APT charges: 1 1 C 0.243786 2 C 1.063901 3 N -0.808742 4 C 1.409140 5 O -0.887775 6 N -0.697619 7 H 0.212625 8 H 0.233295 9 O -0.793893 10 C 0.043274 11 H 0.017261 12 H -0.007242 13 H 0.003992 14 H -0.032003 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211783 2 C 1.063901 3 N -0.575447 4 C 1.409140 5 O -0.887775 6 N -0.484995 9 O -0.793893 10 C 0.057285 Electronic spatial extent (au): = 892.9639 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4476 Y= -2.3005 Z= 0.7912 Tot= 2.8309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0653 YY= -43.6064 ZZ= -45.2179 XY= -7.5908 XZ= -0.6836 YZ= -2.6927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4354 YY= 6.0235 ZZ= 4.4120 XY= -7.5908 XZ= -0.6836 YZ= -2.6927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7967 YYY= -6.3714 ZZZ= 1.0775 XYY= -17.8904 XXY= -5.4976 XXZ= 2.0423 XZZ= -0.4470 YZZ= 0.6754 YYZ= 1.5827 XYZ= 2.1395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7542 YYYY= -347.1802 ZZZZ= -78.2571 XXXY= -17.2513 XXXZ= -5.7677 YYYX= -17.1161 YYYZ= -16.1508 ZZZX= 2.2959 ZZZY= -2.1346 XXYY= -181.1163 XXZZ= -126.1883 YYZZ= -74.8019 XXYZ= -4.2995 YYXZ= 0.4085 ZZXY= 1.8739 N-N= 3.774531370740D+02 E-N=-1.728405910081D+03 KE= 4.146251859588D+02 Exact polarizability: 85.789 0.745 68.744 2.214 -1.823 47.526 Approx polarizability: 124.179 6.195 96.914 5.429 -3.704 70.904 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 -0.000709828 -0.001933153 0.000009669 2 6 -0.001024756 0.001051198 0.000014740 3 7 0.000395903 -0.000887963 0.000164922 4 6 -0.000073083 -0.000061902 0.000088661 5 8 -0.000480197 0.000080446 -0.000078077 6 7 0.001359028 0.000478195 -0.000000643 7 1 -0.000335662 0.000179608 -0.000070325 8 1 0.000246150 0.000029980 0.000018632 9 8 0.000482945 0.000113050 -0.000029325 10 6 0.000132213 0.000624585 -0.000189283 11 1 0.000081700 -0.000120050 0.000028123 12 1 -0.000137963 0.000048867 0.000049529 13 1 -0.000035548 -0.000163350 -0.000016577 14 1 0.000099098 0.000560489 0.000009955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933153 RMS 0.000511875 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4572677816 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000146 0.000028 0.000047 Rot= 1.000000 0.000033 0.000023 -0.000008 Ang= 0.00 deg. 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) = -416.170215540 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55064310D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.00D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.72D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 8.26D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.54D-06 3.64D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.68D-08 1.59D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12599 -19.11333 -14.37670 -14.36188 -10.32467 Alpha occ. eigenvalues -- -10.30683 -10.25110 -10.18966 -1.09368 -1.06795 Alpha occ. eigenvalues -- -0.99533 -0.92360 -0.79544 -0.69548 -0.66554 Alpha occ. eigenvalues -- -0.62794 -0.54506 -0.52568 -0.51352 -0.47497 Alpha occ. eigenvalues -- -0.46411 -0.45104 -0.42415 -0.42045 -0.40472 Alpha occ. eigenvalues -- -0.39918 -0.31028 -0.30799 -0.28803 -0.28193 Alpha virt. eigenvalues -- -0.03233 -0.00874 0.00966 0.01655 0.02327 Alpha virt. eigenvalues -- 0.03119 0.04740 0.05063 0.05740 0.06158 Alpha virt. eigenvalues -- 0.06953 0.08596 0.09116 0.09367 0.10321 Alpha virt. eigenvalues -- 0.11590 0.12237 0.13639 0.14221 0.14380 Alpha virt. eigenvalues -- 0.15652 0.16480 0.17084 0.17910 0.19447 Alpha virt. eigenvalues -- 0.20032 0.20908 0.21363 0.22899 0.23690 Alpha virt. eigenvalues -- 0.24506 0.26034 0.26089 0.26500 0.27407 Alpha virt. eigenvalues -- 0.28797 0.29702 0.30591 0.31143 0.31408 Alpha virt. eigenvalues -- 0.31971 0.32473 0.33540 0.35805 0.38194 Alpha virt. eigenvalues -- 0.39876 0.40591 0.43986 0.45538 0.46124 Alpha virt. eigenvalues -- 0.48581 0.51441 0.52986 0.55602 0.55908 Alpha virt. eigenvalues -- 0.57478 0.59398 0.60867 0.61262 0.63262 Alpha virt. eigenvalues -- 0.63949 0.65245 0.66277 0.67357 0.69776 Alpha virt. eigenvalues -- 0.71327 0.72196 0.72221 0.75647 0.77435 Alpha virt. eigenvalues -- 0.79141 0.80840 0.83152 0.83837 0.84994 Alpha virt. eigenvalues -- 0.86408 0.91570 0.93074 0.95052 0.96225 Alpha virt. eigenvalues -- 1.00327 1.01770 1.02271 1.06657 1.07222 Alpha virt. eigenvalues -- 1.10632 1.10798 1.11411 1.12487 1.14814 Alpha virt. eigenvalues -- 1.15513 1.15743 1.19140 1.22052 1.23596 Alpha virt. eigenvalues -- 1.24563 1.27230 1.30456 1.31539 1.34639 Alpha virt. eigenvalues -- 1.36552 1.37976 1.40448 1.42477 1.45907 Alpha virt. eigenvalues -- 1.47541 1.50684 1.53901 1.59712 1.61753 Alpha virt. eigenvalues -- 1.65457 1.66872 1.71188 1.73149 1.73997 Alpha virt. eigenvalues -- 1.76842 1.81594 1.84244 1.85489 1.87501 Alpha virt. eigenvalues -- 1.89997 1.91820 1.93341 1.97186 1.99556 Alpha virt. eigenvalues -- 2.04074 2.09632 2.13490 2.17915 2.21268 Alpha virt. eigenvalues -- 2.22967 2.25685 2.27798 2.34547 2.37265 Alpha virt. eigenvalues -- 2.41821 2.45126 2.45565 2.55540 2.58775 Alpha virt. eigenvalues -- 2.61717 2.63298 2.65816 2.68518 2.72588 Alpha virt. eigenvalues -- 2.76332 2.79309 2.82902 2.85458 2.89215 Alpha virt. eigenvalues -- 2.91544 2.93799 3.06650 3.14769 3.22194 Alpha virt. eigenvalues -- 3.26224 3.26781 3.30926 3.32611 3.33270 Alpha virt. eigenvalues -- 3.39309 3.41930 3.43997 3.47465 3.49317 Alpha virt. eigenvalues -- 3.50858 3.52244 3.53329 3.57854 3.59049 Alpha virt. eigenvalues -- 3.63184 3.64202 3.66801 3.71239 3.75167 Alpha virt. eigenvalues -- 3.83097 3.89091 3.91931 3.99138 4.10304 Alpha virt. eigenvalues -- 4.21143 4.22813 4.26923 4.44184 4.84967 Alpha virt. eigenvalues -- 4.93333 4.93605 4.96509 4.98628 5.02182 Alpha virt. eigenvalues -- 5.02864 5.06306 5.08135 5.09567 5.12067 Alpha virt. eigenvalues -- 5.14623 5.28095 5.34832 5.38054 5.58108 Alpha virt. eigenvalues -- 5.65326 5.72484 6.08868 6.18944 6.81058 Alpha virt. eigenvalues -- 6.83435 6.84883 6.87295 7.06695 7.08412 Alpha virt. eigenvalues -- 7.22209 7.23195 7.28292 7.29804 23.89526 Alpha virt. eigenvalues -- 23.97654 24.02354 24.19481 35.58628 35.67983 Alpha virt. eigenvalues -- 50.02612 50.06861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349444 -0.115996 0.012938 -0.104455 0.020531 0.283007 2 C -0.115996 5.167093 0.341072 -0.035532 -0.003587 0.006886 3 N 0.012938 0.341072 6.413709 0.354505 -0.030687 -0.050553 4 C -0.104455 -0.035532 0.354505 4.536105 0.338228 0.435562 5 O 0.020531 -0.003587 -0.030687 0.338228 8.208207 -0.057087 6 N 0.283007 0.006886 -0.050553 0.435562 -0.057087 6.481861 7 H -0.065613 0.026855 0.003106 -0.041516 0.009457 0.395990 8 H 0.002167 -0.033115 0.381614 -0.039861 0.007270 0.009861 9 O 0.049706 0.308659 -0.052154 0.005289 0.000662 -0.000101 10 C 0.033710 0.040049 -0.012844 -0.022577 0.004152 -0.049165 11 H -0.017536 -0.013640 -0.000549 0.001467 0.000021 0.006451 12 H -0.053166 0.014767 -0.000487 -0.001806 0.000034 -0.004036 13 H -0.026114 -0.006897 0.000756 -0.002096 -0.000154 -0.001308 14 H 0.483418 -0.071397 0.007416 0.000548 0.001533 -0.070030 7 8 9 10 11 12 1 C -0.065613 0.002167 0.049706 0.033710 -0.017536 -0.053166 2 C 0.026855 -0.033115 0.308659 0.040049 -0.013640 0.014767 3 N 0.003106 0.381614 -0.052154 -0.012844 -0.000549 -0.000487 4 C -0.041516 -0.039861 0.005289 -0.022577 0.001467 -0.001806 5 O 0.009457 0.007270 0.000662 0.004152 0.000021 0.000034 6 N 0.395990 0.009861 -0.000101 -0.049165 0.006451 -0.004036 7 H 0.419605 0.000060 -0.000331 0.002361 -0.000168 0.001901 8 H 0.000060 0.393966 0.010386 0.003513 -0.000051 0.000036 9 O -0.000331 0.010386 8.187144 -0.040619 0.001327 -0.000178 10 C 0.002361 0.003513 -0.040619 5.292560 0.404950 0.414710 11 H -0.000168 -0.000051 0.001327 0.404950 0.514684 -0.026467 12 H 0.001901 0.000036 -0.000178 0.414710 -0.026467 0.567347 13 H 0.000205 -0.000103 0.000174 0.410290 -0.024387 -0.029316 14 H -0.003346 -0.000281 -0.004991 -0.050162 -0.002783 -0.006552 13 14 1 C -0.026114 0.483418 2 C -0.006897 -0.071397 3 N 0.000756 0.007416 4 C -0.002096 0.000548 5 O -0.000154 0.001533 6 N -0.001308 -0.070030 7 H 0.000205 -0.003346 8 H -0.000103 -0.000281 9 O 0.000174 -0.004991 10 C 0.410290 -0.050162 11 H -0.024387 -0.002783 12 H -0.029316 -0.006552 13 H 0.535836 0.006458 14 H 0.006458 0.591911 Mulliken charges: 1 1 C 0.147958 2 C 0.374783 3 N -0.367842 4 C 0.576139 5 O -0.498580 6 N -0.387338 7 H 0.251434 8 H 0.264538 9 O -0.464972 10 C -0.430929 11 H 0.156681 12 H 0.123212 13 H 0.136654 14 H 0.118260 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266218 2 C 0.374783 3 N -0.103304 4 C 0.576139 5 O -0.498580 6 N -0.135904 9 O -0.464972 10 C -0.014381 APT charges: 1 1 C 0.245384 2 C 1.064025 3 N -0.808642 4 C 1.408062 5 O -0.887233 6 N -0.697188 7 H 0.212146 8 H 0.233022 9 O -0.794754 10 C 0.042943 11 H 0.017616 12 H -0.007573 13 H 0.004554 14 H -0.032361 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.213023 2 C 1.064025 3 N -0.575620 4 C 1.408062 5 O -0.887233 6 N -0.485042 9 O -0.794754 10 C 0.057539 Electronic spatial extent (au): = 892.9459 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4386 Y= -2.3059 Z= 0.7905 Tot= 2.8305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0585 YY= -43.6398 ZZ= -45.2045 XY= -7.5866 XZ= -0.6920 YZ= -2.6761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4242 YY= 5.9945 ZZ= 4.4297 XY= -7.5866 XZ= -0.6920 YZ= -2.6761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8126 YYY= -6.3522 ZZZ= 1.0687 XYY= -17.9298 XXY= -5.5143 XXZ= 2.0287 XZZ= -0.4374 YZZ= 0.6718 YYZ= 1.5492 XYZ= 2.1658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6792 YYYY= -347.4503 ZZZZ= -78.2181 XXXY= -17.3261 XXXZ= -5.7757 YYYX= -17.0808 YYYZ= -16.1223 ZZZX= 2.2623 ZZZY= -2.0977 XXYY= -181.1252 XXZZ= -126.1919 YYZZ= -74.8067 XXYZ= -4.3001 YYXZ= 0.3873 ZZXY= 1.8645 N-N= 3.774572677816D+02 E-N=-1.728413990984D+03 KE= 4.146252484127D+02 Exact polarizability: 85.775 0.767 68.743 2.219 -1.815 47.529 Approx polarizability: 124.162 6.212 96.918 5.428 -3.693 70.921 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 -0.001267588 0.000694746 0.000178656 2 6 -0.000473020 0.000433154 -0.000403830 3 7 -0.001114048 -0.001401269 0.000152611 4 6 -0.000174476 0.001153467 -0.000274606 5 8 0.000595381 -0.000071192 0.000105250 6 7 0.000138004 -0.000526761 -0.000053462 7 1 0.000090080 -0.000067792 -0.000008157 8 1 0.000513491 0.000163660 0.000058149 9 8 0.000681843 0.000249459 0.000094284 10 6 0.000397606 -0.000294452 0.000597515 11 1 0.000028840 0.000039001 -0.000132481 12 1 0.000023939 -0.000084972 -0.000173684 13 1 -0.000085163 0.000061660 0.000078736 14 1 0.000645111 -0.000348708 -0.000218979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401269 RMS 0.000491242 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4751448636 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000146 -0.000028 -0.000047 Rot= 1.000000 -0.000033 -0.000023 0.000008 Ang= -0.00 deg. 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) = -416.170215558 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55912060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.07D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.79D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.56D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.65D-06 3.11D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.71D-08 1.64D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.98D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12639 -19.11340 -14.37716 -14.36173 -10.32485 Alpha occ. eigenvalues -- -10.30709 -10.25078 -10.18936 -1.09404 -1.06808 Alpha occ. eigenvalues -- -0.99572 -0.92392 -0.79489 -0.69523 -0.66640 Alpha occ. eigenvalues -- -0.62790 -0.54499 -0.52610 -0.51357 -0.47522 Alpha occ. eigenvalues -- -0.46427 -0.45124 -0.42396 -0.42033 -0.40472 Alpha occ. eigenvalues -- -0.39847 -0.31043 -0.30838 -0.28793 -0.28207 Alpha virt. eigenvalues -- -0.03279 -0.00878 0.00957 0.01671 0.02336 Alpha virt. eigenvalues -- 0.03129 0.04735 0.05066 0.05730 0.06165 Alpha virt. eigenvalues -- 0.06962 0.08594 0.09120 0.09373 0.10341 Alpha virt. eigenvalues -- 0.11594 0.12244 0.13655 0.14270 0.14395 Alpha virt. eigenvalues -- 0.15657 0.16487 0.17094 0.17921 0.19417 Alpha virt. eigenvalues -- 0.20061 0.20916 0.21361 0.22840 0.23721 Alpha virt. eigenvalues -- 0.24513 0.25985 0.26091 0.26501 0.27380 Alpha virt. eigenvalues -- 0.28794 0.29704 0.30581 0.31162 0.31407 Alpha virt. eigenvalues -- 0.31989 0.32433 0.33533 0.35815 0.38253 Alpha virt. eigenvalues -- 0.39920 0.40578 0.44018 0.45489 0.46078 Alpha virt. eigenvalues -- 0.48568 0.51442 0.52992 0.55608 0.55896 Alpha virt. eigenvalues -- 0.57466 0.59403 0.60931 0.61261 0.63267 Alpha virt. eigenvalues -- 0.63959 0.65216 0.66305 0.67341 0.69789 Alpha virt. eigenvalues -- 0.71313 0.72210 0.72243 0.75610 0.77416 Alpha virt. eigenvalues -- 0.79118 0.80821 0.83160 0.83855 0.84963 Alpha virt. eigenvalues -- 0.86442 0.91534 0.93123 0.95119 0.96168 Alpha virt. eigenvalues -- 1.00266 1.01782 1.02254 1.06725 1.07185 Alpha virt. eigenvalues -- 1.10623 1.10790 1.11388 1.12468 1.14795 Alpha virt. eigenvalues -- 1.15448 1.15746 1.19165 1.22108 1.23508 Alpha virt. eigenvalues -- 1.24726 1.27217 1.30481 1.31514 1.34583 Alpha virt. eigenvalues -- 1.36550 1.37905 1.40463 1.42467 1.45947 Alpha virt. eigenvalues -- 1.47511 1.50720 1.53911 1.59603 1.61909 Alpha virt. eigenvalues -- 1.65415 1.66885 1.71167 1.73127 1.74040 Alpha virt. eigenvalues -- 1.76895 1.81575 1.84314 1.85440 1.87495 Alpha virt. eigenvalues -- 1.89945 1.91847 1.93341 1.97152 1.99501 Alpha virt. eigenvalues -- 2.04043 2.09638 2.13637 2.17837 2.21288 Alpha virt. eigenvalues -- 2.23053 2.25716 2.27917 2.34587 2.37294 Alpha virt. eigenvalues -- 2.42172 2.44928 2.45543 2.55632 2.58781 Alpha virt. eigenvalues -- 2.61765 2.63333 2.65916 2.68552 2.72557 Alpha virt. eigenvalues -- 2.76501 2.79299 2.82893 2.85265 2.89220 Alpha virt. eigenvalues -- 2.91646 2.93971 3.06697 3.14680 3.22197 Alpha virt. eigenvalues -- 3.26098 3.26744 3.30901 3.32512 3.33185 Alpha virt. eigenvalues -- 3.39322 3.41896 3.44014 3.47578 3.49336 Alpha virt. eigenvalues -- 3.50843 3.52218 3.53331 3.57901 3.59074 Alpha virt. eigenvalues -- 3.63095 3.64122 3.66838 3.71391 3.75116 Alpha virt. eigenvalues -- 3.83213 3.89111 3.91918 3.99118 4.10328 Alpha virt. eigenvalues -- 4.21079 4.22788 4.26988 4.43816 4.85124 Alpha virt. eigenvalues -- 4.93258 4.93574 4.96548 4.98610 5.02192 Alpha virt. eigenvalues -- 5.02944 5.06325 5.08126 5.09489 5.12023 Alpha virt. eigenvalues -- 5.14748 5.28208 5.34996 5.38011 5.58165 Alpha virt. eigenvalues -- 5.65280 5.72507 6.08816 6.19017 6.81022 Alpha virt. eigenvalues -- 6.83428 6.84863 6.87305 7.06704 7.08387 Alpha virt. eigenvalues -- 7.22185 7.23186 7.28238 7.29856 23.89505 Alpha virt. eigenvalues -- 23.97670 24.02275 24.19604 35.58624 35.67972 Alpha virt. eigenvalues -- 50.02615 50.06871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347194 -0.114142 0.012928 -0.104322 0.020455 0.283128 2 C -0.114142 5.164896 0.341476 -0.035522 -0.003354 0.006142 3 N 0.012928 0.341476 6.408657 0.356093 -0.030611 -0.050018 4 C -0.104322 -0.035522 0.356093 4.535294 0.337523 0.435396 5 O 0.020455 -0.003354 -0.030611 0.337523 8.208323 -0.057357 6 N 0.283128 0.006142 -0.050018 0.435396 -0.057357 6.482603 7 H -0.064851 0.026604 0.003053 -0.041410 0.009489 0.395952 8 H 0.002167 -0.033641 0.382000 -0.039836 0.007245 0.009897 9 O 0.049438 0.308902 -0.051407 0.005325 0.000663 -0.000027 10 C 0.035965 0.039480 -0.012696 -0.022691 0.004126 -0.049419 11 H -0.017770 -0.013415 -0.000546 0.001498 0.000021 0.006450 12 H -0.052895 0.014730 -0.000477 -0.001771 0.000034 -0.003975 13 H -0.026464 -0.006975 0.000760 -0.002111 -0.000154 -0.001252 14 H 0.482609 -0.070623 0.007397 0.000690 0.001506 -0.069390 7 8 9 10 11 12 1 C -0.064851 0.002167 0.049438 0.035965 -0.017770 -0.052895 2 C 0.026604 -0.033641 0.308902 0.039480 -0.013415 0.014730 3 N 0.003053 0.382000 -0.051407 -0.012696 -0.000546 -0.000477 4 C -0.041410 -0.039836 0.005325 -0.022691 0.001498 -0.001771 5 O 0.009489 0.007245 0.000663 0.004126 0.000021 0.000034 6 N 0.395952 0.009897 -0.000027 -0.049419 0.006450 -0.003975 7 H 0.419265 0.000058 -0.000330 0.002203 -0.000166 0.001891 8 H 0.000058 0.394127 0.010273 0.003516 -0.000051 0.000036 9 O -0.000330 0.010273 8.186246 -0.040826 0.001307 -0.000167 10 C 0.002203 0.003516 -0.040826 5.292184 0.405053 0.414700 11 H -0.000166 -0.000051 0.001307 0.405053 0.514889 -0.026365 12 H 0.001891 0.000036 -0.000167 0.414700 -0.026365 0.567202 13 H 0.000201 -0.000104 0.000164 0.410315 -0.024494 -0.029423 14 H -0.003351 -0.000277 -0.005082 -0.051488 -0.002789 -0.006587 13 14 1 C -0.026464 0.482609 2 C -0.006975 -0.070623 3 N 0.000760 0.007397 4 C -0.002111 0.000690 5 O -0.000154 0.001506 6 N -0.001252 -0.069390 7 H 0.000201 -0.003351 8 H -0.000104 -0.000277 9 O 0.000164 -0.005082 10 C 0.410315 -0.051488 11 H -0.024494 -0.002789 12 H -0.029423 -0.006587 13 H 0.536650 0.006587 14 H 0.006587 0.592824 Mulliken charges: 1 1 C 0.146561 2 C 0.375444 3 N -0.366609 4 C 0.575845 5 O -0.497910 6 N -0.388131 7 H 0.251390 8 H 0.264589 9 O -0.464478 10 C -0.430421 11 H 0.156377 12 H 0.123067 13 H 0.136300 14 H 0.117974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264535 2 C 0.375444 3 N -0.102019 4 C 0.575845 5 O -0.497910 6 N -0.136740 9 O -0.464478 10 C -0.014677 APT charges: 1 1 C 0.243561 2 C 1.063707 3 N -0.808551 4 C 1.410101 5 O -0.887330 6 N -0.697293 7 H 0.212608 8 H 0.232978 9 O -0.793862 10 C 0.043620 11 H 0.017265 12 H -0.007657 13 H 0.003418 14 H -0.032564 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210997 2 C 1.063707 3 N -0.575574 4 C 1.410101 5 O -0.887330 6 N -0.484685 9 O -0.793862 10 C 0.056646 Electronic spatial extent (au): = 892.9588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4306 Y= -2.2857 Z= 0.7879 Tot= 2.8092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0639 YY= -43.6089 ZZ= -45.2323 XY= -7.5692 XZ= -0.6810 YZ= -2.6865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4289 YY= 6.0261 ZZ= 4.4027 XY= -7.5692 XZ= -0.6810 YZ= -2.6865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7243 YYY= -6.3001 ZZZ= 1.0667 XYY= -17.9220 XXY= -5.5320 XXZ= 2.0713 XZZ= -0.4749 YZZ= 0.7013 YYZ= 1.5690 XYZ= 2.1277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5521 YYYY= -347.2696 ZZZZ= -78.3103 XXXY= -17.1366 XXXZ= -5.7568 YYYX= -17.0403 YYYZ= -16.1361 ZZZX= 2.3254 ZZZY= -2.1410 XXYY= -181.2385 XXZZ= -126.1828 YYZZ= -74.8318 XXYZ= -4.2951 YYXZ= 0.3851 ZZXY= 1.8854 N-N= 3.774751448636D+02 E-N=-1.728445821251D+03 KE= 4.146262696177D+02 Exact polarizability: 85.807 0.757 68.785 2.225 -1.812 47.527 Approx polarizability: 124.247 6.237 96.971 5.454 -3.684 70.900 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 0.001269447 -0.000692535 -0.000159153 2 6 0.000474344 -0.000437264 0.000405587 3 7 0.001111445 0.001425123 -0.000156444 4 6 0.000168075 -0.001156948 0.000275052 5 8 -0.000596958 0.000070548 -0.000103414 6 7 -0.000136643 0.000522751 0.000052974 7 1 -0.000089516 0.000067196 0.000007499 8 1 -0.000508599 -0.000177645 -0.000051603 9 8 -0.000680568 -0.000248180 -0.000093559 10 6 -0.000394027 0.000291833 -0.000601764 11 1 -0.000029612 -0.000039141 0.000130572 12 1 -0.000023890 0.000086060 0.000170623 13 1 0.000084489 -0.000060543 -0.000079928 14 1 -0.000647987 0.000348747 0.000203559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425123 RMS 0.000492693 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4823269708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000007 -0.000062 -0.000035 Rot= 1.000000 -0.000006 -0.000024 -0.000017 Ang= -0.00 deg. 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) = -416.170215324 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55516594D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.96D-01 7.72D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 8.07D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.66D-06 3.54D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.71D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.98D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12594 -19.11364 -14.37702 -14.36195 -10.32494 Alpha occ. eigenvalues -- -10.30681 -10.25086 -10.18941 -1.09396 -1.06807 Alpha occ. eigenvalues -- -0.99568 -0.92398 -0.79505 -0.69542 -0.66587 Alpha occ. eigenvalues -- -0.62839 -0.54513 -0.52578 -0.51343 -0.47530 Alpha occ. eigenvalues -- -0.46419 -0.45117 -0.42391 -0.42046 -0.40476 Alpha occ. eigenvalues -- -0.39859 -0.31038 -0.30828 -0.28805 -0.28203 Alpha virt. eigenvalues -- -0.03244 -0.00876 0.00958 0.01669 0.02333 Alpha virt. eigenvalues -- 0.03116 0.04737 0.05062 0.05735 0.06163 Alpha virt. eigenvalues -- 0.06956 0.08595 0.09116 0.09370 0.10339 Alpha virt. eigenvalues -- 0.11595 0.12238 0.13644 0.14247 0.14399 Alpha virt. eigenvalues -- 0.15656 0.16484 0.17087 0.17921 0.19449 Alpha virt. eigenvalues -- 0.20042 0.20900 0.21381 0.22849 0.23698 Alpha virt. eigenvalues -- 0.24507 0.26020 0.26083 0.26494 0.27402 Alpha virt. eigenvalues -- 0.28792 0.29715 0.30590 0.31147 0.31409 Alpha virt. eigenvalues -- 0.31972 0.32460 0.33536 0.35805 0.38252 Alpha virt. eigenvalues -- 0.39913 0.40575 0.44022 0.45507 0.46096 Alpha virt. eigenvalues -- 0.48565 0.51443 0.52996 0.55614 0.55903 Alpha virt. eigenvalues -- 0.57473 0.59407 0.60894 0.61263 0.63269 Alpha virt. eigenvalues -- 0.63944 0.65267 0.66300 0.67323 0.69783 Alpha virt. eigenvalues -- 0.71326 0.72198 0.72234 0.75612 0.77425 Alpha virt. eigenvalues -- 0.79125 0.80824 0.83149 0.83845 0.84979 Alpha virt. eigenvalues -- 0.86432 0.91593 0.93062 0.95090 0.96183 Alpha virt. eigenvalues -- 1.00320 1.01767 1.02273 1.06696 1.07197 Alpha virt. eigenvalues -- 1.10614 1.10794 1.11397 1.12480 1.14801 Alpha virt. eigenvalues -- 1.15465 1.15753 1.19145 1.22127 1.23551 Alpha virt. eigenvalues -- 1.24702 1.27226 1.30428 1.31514 1.34592 Alpha virt. eigenvalues -- 1.36552 1.37934 1.40442 1.42464 1.45942 Alpha virt. eigenvalues -- 1.47527 1.50719 1.53905 1.59747 1.61760 Alpha virt. eigenvalues -- 1.65441 1.66850 1.71197 1.73128 1.74067 Alpha virt. eigenvalues -- 1.76894 1.81515 1.84212 1.85508 1.87487 Alpha virt. eigenvalues -- 1.90044 1.91800 1.93350 1.97194 1.99516 Alpha virt. eigenvalues -- 2.04096 2.09633 2.13606 2.17851 2.21261 Alpha virt. eigenvalues -- 2.23015 2.25646 2.27919 2.34579 2.37368 Alpha virt. eigenvalues -- 2.41935 2.45035 2.45698 2.55609 2.58763 Alpha virt. eigenvalues -- 2.61725 2.63369 2.65904 2.68530 2.72545 Alpha virt. eigenvalues -- 2.76514 2.79282 2.82875 2.85261 2.89225 Alpha virt. eigenvalues -- 2.91660 2.93888 3.06677 3.14730 3.22198 Alpha virt. eigenvalues -- 3.26141 3.26689 3.30918 3.32561 3.33194 Alpha virt. eigenvalues -- 3.39391 3.41894 3.44004 3.47555 3.49244 Alpha virt. eigenvalues -- 3.50911 3.52187 3.53325 3.57895 3.59112 Alpha virt. eigenvalues -- 3.63102 3.64215 3.66815 3.71362 3.75134 Alpha virt. eigenvalues -- 3.83170 3.89123 3.91961 3.99139 4.10334 Alpha virt. eigenvalues -- 4.21072 4.22794 4.26922 4.43887 4.84982 Alpha virt. eigenvalues -- 4.93327 4.93608 4.96500 4.98761 5.02177 Alpha virt. eigenvalues -- 5.02872 5.06244 5.08139 5.09550 5.12033 Alpha virt. eigenvalues -- 5.14757 5.28320 5.34791 5.38071 5.58114 Alpha virt. eigenvalues -- 5.65325 5.72487 6.08877 6.19013 6.81051 Alpha virt. eigenvalues -- 6.83419 6.84908 6.87270 7.06715 7.08396 Alpha virt. eigenvalues -- 7.22196 7.23193 7.28308 7.29791 23.89493 Alpha virt. eigenvalues -- 23.97680 24.02370 24.19570 35.58628 35.67972 Alpha virt. eigenvalues -- 50.02639 50.06849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347247 -0.113655 0.013097 -0.104452 0.020409 0.283831 2 C -0.113655 5.165046 0.341664 -0.035581 -0.003366 0.006106 3 N 0.013097 0.341664 6.410134 0.355048 -0.030377 -0.050492 4 C -0.104452 -0.035581 0.355048 4.536111 0.338054 0.435613 5 O 0.020409 -0.003366 -0.030377 0.338054 8.207464 -0.056995 6 N 0.283831 0.006106 -0.050492 0.435613 -0.056995 6.480619 7 H -0.065140 0.026662 0.003106 -0.041436 0.009460 0.395999 8 H 0.002213 -0.033315 0.381757 -0.040089 0.007222 0.009886 9 O 0.049746 0.308180 -0.051963 0.005332 0.000660 -0.000084 10 C 0.035544 0.039533 -0.012664 -0.022630 0.004128 -0.049484 11 H -0.017654 -0.013386 -0.000572 0.001488 0.000021 0.006446 12 H -0.052946 0.014722 -0.000473 -0.001787 0.000034 -0.004019 13 H -0.026506 -0.007014 0.000760 -0.002119 -0.000154 -0.001214 14 H 0.482590 -0.070819 0.007419 0.000662 0.001505 -0.069235 7 8 9 10 11 12 1 C -0.065140 0.002213 0.049746 0.035544 -0.017654 -0.052946 2 C 0.026662 -0.033315 0.308180 0.039533 -0.013386 0.014722 3 N 0.003106 0.381757 -0.051963 -0.012664 -0.000572 -0.000473 4 C -0.041436 -0.040089 0.005332 -0.022630 0.001488 -0.001787 5 O 0.009460 0.007222 0.000660 0.004128 0.000021 0.000034 6 N 0.395999 0.009886 -0.000084 -0.049484 0.006446 -0.004019 7 H 0.419477 0.000061 -0.000334 0.002238 -0.000166 0.001897 8 H 0.000061 0.394108 0.010366 0.003517 -0.000050 0.000037 9 O -0.000334 0.010366 8.187699 -0.040880 0.001315 -0.000175 10 C 0.002238 0.003517 -0.040880 5.292066 0.404961 0.414711 11 H -0.000166 -0.000050 0.001315 0.404961 0.514760 -0.026399 12 H 0.001897 0.000037 -0.000175 0.414711 -0.026399 0.567326 13 H 0.000201 -0.000104 0.000170 0.410416 -0.024447 -0.029441 14 H -0.003343 -0.000277 -0.005060 -0.051210 -0.002791 -0.006578 13 14 1 C -0.026506 0.482590 2 C -0.007014 -0.070819 3 N 0.000760 0.007419 4 C -0.002119 0.000662 5 O -0.000154 0.001505 6 N -0.001214 -0.069235 7 H 0.000201 -0.003343 8 H -0.000104 -0.000277 9 O 0.000170 -0.005060 10 C 0.410416 -0.051210 11 H -0.024447 -0.002791 12 H -0.029441 -0.006578 13 H 0.536520 0.006567 14 H 0.006567 0.592467 Mulliken charges: 1 1 C 0.145676 2 C 0.375220 3 N -0.366444 4 C 0.575787 5 O -0.498067 6 N -0.386978 7 H 0.251320 8 H 0.264668 9 O -0.464971 10 C -0.430246 11 H 0.156474 12 H 0.123094 13 H 0.136364 14 H 0.118103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263779 2 C 0.375220 3 N -0.101775 4 C 0.575787 5 O -0.498067 6 N -0.135658 9 O -0.464971 10 C -0.014315 APT charges: 1 1 C 0.244287 2 C 1.064898 3 N -0.808266 4 C 1.408345 5 O -0.886888 6 N -0.697060 7 H 0.212320 8 H 0.232962 9 O -0.794697 10 C 0.043374 11 H 0.017443 12 H -0.007734 13 H 0.003600 14 H -0.032584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211703 2 C 1.064898 3 N -0.575304 4 C 1.408345 5 O -0.886888 6 N -0.484740 9 O -0.794697 10 C 0.056683 Electronic spatial extent (au): = 892.9405 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4233 Y= -2.2976 Z= 0.7887 Tot= 2.8154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0429 YY= -43.6369 ZZ= -45.2249 XY= -7.5894 XZ= -0.6774 YZ= -2.6831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4080 YY= 5.9980 ZZ= 4.4100 XY= -7.5894 XZ= -0.6774 YZ= -2.6831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7382 YYY= -6.3703 ZZZ= 1.0687 XYY= -17.9457 XXY= -5.4905 XXZ= 2.0561 XZZ= -0.4636 YZZ= 0.6970 YYZ= 1.5696 XYZ= 2.1451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5721 YYYY= -347.4757 ZZZZ= -78.2901 XXXY= -17.2519 XXXZ= -5.7522 YYYX= -17.0469 YYYZ= -16.1076 ZZZX= 2.3077 ZZZY= -2.1338 XXYY= -181.1486 XXZZ= -126.1854 YYZZ= -74.8147 XXYZ= -4.3200 YYXZ= 0.3913 ZZXY= 1.8864 N-N= 3.774823269708D+02 E-N=-1.728461723289D+03 KE= 4.146275745911D+02 Exact polarizability: 85.822 0.736 68.760 2.235 -1.812 47.523 Approx polarizability: 124.251 6.181 96.936 5.468 -3.685 70.895 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 0.000827069 0.000074232 -0.000228421 2 6 0.000550296 -0.000633515 0.000302900 3 7 -0.002608885 -0.000441146 -0.000331461 4 6 -0.000037764 -0.000247646 0.000119362 5 8 0.000843192 0.000292294 0.000020204 6 7 0.000028627 -0.000180202 0.000293119 7 1 -0.000114809 0.000009724 -0.000038757 8 1 0.000631653 0.000338316 0.000029454 9 8 0.000748998 0.000607650 -0.000027504 10 6 -0.000292681 0.000013731 -0.000445556 11 1 -0.000052192 0.000020189 0.000089996 12 1 0.000002336 0.000050160 0.000118577 13 1 0.000068964 0.000002448 -0.000058169 14 1 -0.000594805 0.000093765 0.000156258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608885 RMS 0.000530248 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4501128576 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000007 0.000062 0.000035 Rot= 1.000000 0.000006 0.000024 0.000017 Ang= 0.00 deg. 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) = -416.170215332 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55481172D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.92D-01 7.79D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 7.68D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.53D-06 3.12D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.68D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.94D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.61D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12644 -19.11309 -14.37684 -14.36166 -10.32458 Alpha occ. eigenvalues -- -10.30711 -10.25102 -10.18961 -1.09376 -1.06796 Alpha occ. eigenvalues -- -0.99536 -0.92354 -0.79528 -0.69529 -0.66607 Alpha occ. eigenvalues -- -0.62746 -0.54491 -0.52599 -0.51366 -0.47489 Alpha occ. eigenvalues -- -0.46419 -0.45112 -0.42419 -0.42031 -0.40469 Alpha occ. eigenvalues -- -0.39907 -0.31033 -0.30809 -0.28790 -0.28198 Alpha virt. eigenvalues -- -0.03269 -0.00876 0.00965 0.01657 0.02330 Alpha virt. eigenvalues -- 0.03132 0.04738 0.05066 0.05735 0.06160 Alpha virt. eigenvalues -- 0.06958 0.08595 0.09120 0.09369 0.10323 Alpha virt. eigenvalues -- 0.11589 0.12242 0.13651 0.14242 0.14378 Alpha virt. eigenvalues -- 0.15653 0.16483 0.17090 0.17911 0.19414 Alpha virt. eigenvalues -- 0.20052 0.20921 0.21347 0.22889 0.23713 Alpha virt. eigenvalues -- 0.24513 0.25999 0.26096 0.26506 0.27385 Alpha virt. eigenvalues -- 0.28800 0.29692 0.30582 0.31157 0.31406 Alpha virt. eigenvalues -- 0.31987 0.32447 0.33537 0.35815 0.38195 Alpha virt. eigenvalues -- 0.39883 0.40594 0.43983 0.45520 0.46107 Alpha virt. eigenvalues -- 0.48583 0.51439 0.52982 0.55595 0.55901 Alpha virt. eigenvalues -- 0.57472 0.59395 0.60903 0.61262 0.63259 Alpha virt. eigenvalues -- 0.63964 0.65194 0.66282 0.67377 0.69783 Alpha virt. eigenvalues -- 0.71314 0.72183 0.72254 0.75645 0.77427 Alpha virt. eigenvalues -- 0.79134 0.80837 0.83164 0.83847 0.84979 Alpha virt. eigenvalues -- 0.86416 0.91511 0.93134 0.95082 0.96209 Alpha virt. eigenvalues -- 1.00274 1.01786 1.02252 1.06687 1.07211 Alpha virt. eigenvalues -- 1.10643 1.10793 1.11402 1.12474 1.14809 Alpha virt. eigenvalues -- 1.15496 1.15735 1.19160 1.22033 1.23554 Alpha virt. eigenvalues -- 1.24585 1.27221 1.30507 1.31541 1.34630 Alpha virt. eigenvalues -- 1.36551 1.37946 1.40470 1.42480 1.45911 Alpha virt. eigenvalues -- 1.47524 1.50686 1.53906 1.59568 1.61899 Alpha virt. eigenvalues -- 1.65434 1.66905 1.71158 1.73149 1.73970 Alpha virt. eigenvalues -- 1.76840 1.81655 1.84345 1.85422 1.87508 Alpha virt. eigenvalues -- 1.89898 1.91866 1.93334 1.97147 1.99542 Alpha virt. eigenvalues -- 2.04021 2.09635 2.13522 2.17908 2.21290 Alpha virt. eigenvalues -- 2.23010 2.25757 2.27797 2.34555 2.37189 Alpha virt. eigenvalues -- 2.42048 2.45019 2.45410 2.55562 2.58791 Alpha virt. eigenvalues -- 2.61751 2.63263 2.65827 2.68539 2.72601 Alpha virt. eigenvalues -- 2.76322 2.79328 2.82922 2.85453 2.89211 Alpha virt. eigenvalues -- 2.91528 2.93887 3.06662 3.14718 3.22190 Alpha virt. eigenvalues -- 3.26213 3.26807 3.30910 3.32566 3.33258 Alpha virt. eigenvalues -- 3.39244 3.41934 3.44007 3.47487 3.49404 Alpha virt. eigenvalues -- 3.50799 3.52273 3.53332 3.57861 3.59011 Alpha virt. eigenvalues -- 3.63181 3.64104 3.66820 3.71269 3.75151 Alpha virt. eigenvalues -- 3.83139 3.89079 3.91887 3.99117 4.10298 Alpha virt. eigenvalues -- 4.21151 4.22808 4.26993 4.44111 4.85109 Alpha virt. eigenvalues -- 4.93260 4.93570 4.96558 4.98476 5.02197 Alpha virt. eigenvalues -- 5.02937 5.06385 5.08124 5.09509 5.12052 Alpha virt. eigenvalues -- 5.14617 5.27982 5.35032 5.38000 5.58153 Alpha virt. eigenvalues -- 5.65283 5.72505 6.08804 6.18951 6.81028 Alpha virt. eigenvalues -- 6.83445 6.84838 6.87330 7.06681 7.08404 Alpha virt. eigenvalues -- 7.22197 7.23189 7.28221 7.29868 23.89538 Alpha virt. eigenvalues -- 23.97643 24.02260 24.19518 35.58623 35.67983 Alpha virt. eigenvalues -- 50.02586 50.06885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349350 -0.116471 0.012769 -0.104319 0.020579 0.282303 2 C -0.116471 5.166957 0.340897 -0.035480 -0.003577 0.006926 3 N 0.012769 0.340897 6.412233 0.355536 -0.030919 -0.050082 4 C -0.104319 -0.035480 0.355536 4.535288 0.337689 0.435348 5 O 0.020579 -0.003577 -0.030919 0.337689 8.209066 -0.057448 6 N 0.282303 0.006926 -0.050082 0.435348 -0.057448 6.483845 7 H -0.065322 0.026796 0.003053 -0.041491 0.009487 0.395944 8 H 0.002122 -0.033448 0.381851 -0.039608 0.007294 0.009871 9 O 0.049406 0.309374 -0.051594 0.005282 0.000665 -0.000044 10 C 0.034126 0.039992 -0.012873 -0.022639 0.004149 -0.049101 11 H -0.017651 -0.013670 -0.000523 0.001477 0.000021 0.006456 12 H -0.053110 0.014774 -0.000491 -0.001789 0.000034 -0.003992 13 H -0.026076 -0.006854 0.000755 -0.002088 -0.000154 -0.001346 14 H 0.483437 -0.071196 0.007393 0.000576 0.001534 -0.070185 7 8 9 10 11 12 1 C -0.065322 0.002122 0.049406 0.034126 -0.017651 -0.053110 2 C 0.026796 -0.033448 0.309374 0.039992 -0.013670 0.014774 3 N 0.003053 0.381851 -0.051594 -0.012873 -0.000523 -0.000491 4 C -0.041491 -0.039608 0.005282 -0.022639 0.001477 -0.001789 5 O 0.009487 0.007294 0.000665 0.004149 0.000021 0.000034 6 N 0.395944 0.009871 -0.000044 -0.049101 0.006456 -0.003992 7 H 0.419392 0.000058 -0.000326 0.002327 -0.000168 0.001895 8 H 0.000058 0.393984 0.010294 0.003513 -0.000051 0.000036 9 O -0.000326 0.010294 8.185691 -0.040569 0.001318 -0.000170 10 C 0.002327 0.003513 -0.040569 5.292684 0.405042 0.414697 11 H -0.000168 -0.000051 0.001318 0.405042 0.514814 -0.026434 12 H 0.001895 0.000036 -0.000170 0.414697 -0.026434 0.567225 13 H 0.000205 -0.000103 0.000168 0.410191 -0.024434 -0.029298 14 H -0.003354 -0.000282 -0.005014 -0.050436 -0.002781 -0.006561 13 14 1 C -0.026076 0.483437 2 C -0.006854 -0.071196 3 N 0.000755 0.007393 4 C -0.002088 0.000576 5 O -0.000154 0.001534 6 N -0.001346 -0.070185 7 H 0.000205 -0.003354 8 H -0.000103 -0.000282 9 O 0.000168 -0.005014 10 C 0.410191 -0.050436 11 H -0.024434 -0.002781 12 H -0.029298 -0.006561 13 H 0.535966 0.006479 14 H 0.006479 0.592264 Mulliken charges: 1 1 C 0.148856 2 C 0.374981 3 N -0.368006 4 C 0.576215 5 O -0.498421 6 N -0.388494 7 H 0.251505 8 H 0.264469 9 O -0.464483 10 C -0.431102 11 H 0.156583 12 H 0.123184 13 H 0.136590 14 H 0.118126 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266981 2 C 0.374981 3 N -0.103538 4 C 0.576215 5 O -0.498421 6 N -0.136989 9 O -0.464483 10 C -0.014746 APT charges: 1 1 C 0.244664 2 C 1.062822 3 N -0.808925 4 C 1.409822 5 O -0.887673 6 N -0.697420 7 H 0.212435 8 H 0.233042 9 O -0.793920 10 C 0.043187 11 H 0.017437 12 H -0.007497 13 H 0.004371 14 H -0.032345 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212319 2 C 1.062822 3 N -0.575883 4 C 1.409822 5 O -0.887673 6 N -0.484986 9 O -0.793920 10 C 0.057499 Electronic spatial extent (au): = 892.9641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4458 Y= -2.2940 Z= 0.7898 Tot= 2.8243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0795 YY= -43.6118 ZZ= -45.2119 XY= -7.5663 XZ= -0.6956 YZ= -2.6796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4451 YY= 6.0225 ZZ= 4.4225 XY= -7.5663 XZ= -0.6956 YZ= -2.6796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7982 YYY= -6.2820 ZZZ= 1.0669 XYY= -17.9061 XXY= -5.5558 XXZ= 2.0439 XZZ= -0.4486 YZZ= 0.6760 YYZ= 1.5487 XYZ= 2.1483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6586 YYYY= -347.2444 ZZZZ= -78.2378 XXXY= -17.2106 XXXZ= -5.7802 YYYX= -17.0738 YYYZ= -16.1509 ZZZX= 2.2803 ZZZY= -2.1051 XXYY= -181.2155 XXZZ= -126.1891 YYZZ= -74.8238 XXYZ= -4.2751 YYXZ= 0.3810 ZZXY= 1.8635 N-N= 3.774501128575D+02 E-N=-1.728398162524D+03 KE= 4.146239495566D+02 Exact polarizability: 85.760 0.788 68.767 2.209 -1.815 47.533 Approx polarizability: 124.158 6.269 96.953 5.415 -3.692 70.925 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 -0.000823587 -0.000074213 0.000238502 2 6 -0.000538535 0.000629050 -0.000299342 3 7 0.002582245 0.000476110 0.000322141 4 6 0.000039070 0.000242364 -0.000117176 5 8 -0.000846044 -0.000292779 -0.000018782 6 7 -0.000030160 0.000178165 -0.000293776 7 1 0.000115200 -0.000009790 0.000037714 8 1 -0.000619259 -0.000363296 -0.000019721 9 8 -0.000745602 -0.000606038 0.000028638 10 6 0.000293454 -0.000014993 0.000443094 11 1 0.000051813 -0.000020106 -0.000091796 12 1 -0.000002344 -0.000049442 -0.000121239 13 1 -0.000069609 -0.000001225 0.000056778 14 1 0.000593357 -0.000093807 -0.000165035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582245 RMS 0.000527155 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4605550548 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.58D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000067 0.000069 -0.000010 Rot= 1.000000 -0.000002 -0.000006 0.000009 Ang= -0.00 deg. 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) = -416.170214671 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55335464D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.00D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.90D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.41D-03 8.01D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.54D-06 3.45D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.57D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12612 -19.11334 -14.37655 -14.36216 -10.32468 Alpha occ. eigenvalues -- -10.30692 -10.25112 -10.18965 -1.09371 -1.06793 Alpha occ. eigenvalues -- -0.99552 -0.92361 -0.79548 -0.69537 -0.66563 Alpha occ. eigenvalues -- -0.62752 -0.54567 -0.52577 -0.51352 -0.47503 Alpha occ. eigenvalues -- -0.46419 -0.45110 -0.42389 -0.42050 -0.40488 Alpha occ. eigenvalues -- -0.39881 -0.31047 -0.30792 -0.28817 -0.28194 Alpha virt. eigenvalues -- -0.03258 -0.00875 0.00969 0.01664 0.02324 Alpha virt. eigenvalues -- 0.03116 0.04742 0.05063 0.05736 0.06161 Alpha virt. eigenvalues -- 0.06956 0.08588 0.09117 0.09371 0.10333 Alpha virt. eigenvalues -- 0.11593 0.12235 0.13647 0.14234 0.14388 Alpha virt. eigenvalues -- 0.15642 0.16490 0.17094 0.17909 0.19434 Alpha virt. eigenvalues -- 0.20040 0.20902 0.21368 0.22835 0.23710 Alpha virt. eigenvalues -- 0.24512 0.26010 0.26090 0.26497 0.27397 Alpha virt. eigenvalues -- 0.28810 0.29703 0.30586 0.31135 0.31410 Alpha virt. eigenvalues -- 0.31983 0.32467 0.33546 0.35801 0.38221 Alpha virt. eigenvalues -- 0.39878 0.40580 0.43984 0.45493 0.46083 Alpha virt. eigenvalues -- 0.48585 0.51458 0.52972 0.55564 0.55905 Alpha virt. eigenvalues -- 0.57486 0.59400 0.60886 0.61269 0.63246 Alpha virt. eigenvalues -- 0.63949 0.65226 0.66258 0.67338 0.69799 Alpha virt. eigenvalues -- 0.71324 0.72199 0.72241 0.75598 0.77439 Alpha virt. eigenvalues -- 0.79140 0.80847 0.83156 0.83831 0.85001 Alpha virt. eigenvalues -- 0.86429 0.91548 0.93106 0.95108 0.96199 Alpha virt. eigenvalues -- 1.00297 1.01799 1.02262 1.06694 1.07189 Alpha virt. eigenvalues -- 1.10636 1.10805 1.11403 1.12492 1.14808 Alpha virt. eigenvalues -- 1.15462 1.15732 1.19151 1.22073 1.23549 Alpha virt. eigenvalues -- 1.24677 1.27183 1.30407 1.31543 1.34589 Alpha virt. eigenvalues -- 1.36481 1.37922 1.40444 1.42422 1.45936 Alpha virt. eigenvalues -- 1.47541 1.50657 1.53895 1.59587 1.61806 Alpha virt. eigenvalues -- 1.65447 1.66883 1.71163 1.73157 1.74037 Alpha virt. eigenvalues -- 1.76913 1.81513 1.84272 1.85463 1.87506 Alpha virt. eigenvalues -- 1.89970 1.91842 1.93354 1.97124 1.99573 Alpha virt. eigenvalues -- 2.04049 2.09664 2.13633 2.17889 2.21285 Alpha virt. eigenvalues -- 2.22970 2.25641 2.27869 2.34541 2.37269 Alpha virt. eigenvalues -- 2.42018 2.44769 2.45498 2.55563 2.58803 Alpha virt. eigenvalues -- 2.61775 2.63260 2.65869 2.68536 2.72536 Alpha virt. eigenvalues -- 2.76432 2.79273 2.82866 2.85305 2.89204 Alpha virt. eigenvalues -- 2.91563 2.93951 3.06694 3.14715 3.22223 Alpha virt. eigenvalues -- 3.26132 3.26697 3.30862 3.32537 3.33265 Alpha virt. eigenvalues -- 3.39386 3.41920 3.44056 3.47619 3.49339 Alpha virt. eigenvalues -- 3.50694 3.52280 3.53309 3.57951 3.59037 Alpha virt. eigenvalues -- 3.63074 3.64100 3.66780 3.71395 3.75271 Alpha virt. eigenvalues -- 3.83170 3.89082 3.91918 3.99188 4.10288 Alpha virt. eigenvalues -- 4.21093 4.22833 4.27038 4.43808 4.84968 Alpha virt. eigenvalues -- 4.93299 4.93574 4.96546 4.98646 5.02162 Alpha virt. eigenvalues -- 5.02834 5.06338 5.08126 5.09491 5.12050 Alpha virt. eigenvalues -- 5.14735 5.28061 5.34974 5.38076 5.58081 Alpha virt. eigenvalues -- 5.65280 5.72511 6.08832 6.18903 6.81047 Alpha virt. eigenvalues -- 6.83427 6.84876 6.87295 7.06683 7.08415 Alpha virt. eigenvalues -- 7.22202 7.23190 7.28275 7.29815 23.89560 Alpha virt. eigenvalues -- 23.97622 24.02310 24.19448 35.58603 35.67978 Alpha virt. eigenvalues -- 50.02603 50.06870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353715 -0.116796 0.012918 -0.104764 0.020708 0.282631 2 C -0.116796 5.165586 0.341286 -0.035252 -0.003707 0.007108 3 N 0.012918 0.341286 6.414821 0.354507 -0.030840 -0.050513 4 C -0.104764 -0.035252 0.354507 4.535899 0.337945 0.435926 5 O 0.020708 -0.003707 -0.030840 0.337945 8.208231 -0.057023 6 N 0.282631 0.007108 -0.050513 0.435926 -0.057023 6.479857 7 H -0.065404 0.026799 0.003095 -0.041644 0.009497 0.395947 8 H 0.002098 -0.033182 0.381703 -0.039585 0.007313 0.009825 9 O 0.050276 0.308516 -0.052015 0.005110 0.000670 -0.000094 10 C 0.034182 0.039850 -0.012957 -0.022792 0.004143 -0.049362 11 H -0.017601 -0.013573 -0.000547 0.001492 0.000021 0.006408 12 H -0.053350 0.014843 -0.000484 -0.001750 0.000035 -0.003884 13 H -0.026608 -0.006904 0.000750 -0.002118 -0.000155 -0.001165 14 H 0.482583 -0.071015 0.007426 0.000580 0.001503 -0.069256 7 8 9 10 11 12 1 C -0.065404 0.002098 0.050276 0.034182 -0.017601 -0.053350 2 C 0.026799 -0.033182 0.308516 0.039850 -0.013573 0.014843 3 N 0.003095 0.381703 -0.052015 -0.012957 -0.000547 -0.000484 4 C -0.041644 -0.039585 0.005110 -0.022792 0.001492 -0.001750 5 O 0.009497 0.007313 0.000670 0.004143 0.000021 0.000035 6 N 0.395947 0.009825 -0.000094 -0.049362 0.006408 -0.003884 7 H 0.419385 0.000059 -0.000327 0.002284 -0.000164 0.001888 8 H 0.000059 0.393896 0.010350 0.003524 -0.000050 0.000036 9 O -0.000327 0.010350 8.187089 -0.040780 0.001343 -0.000166 10 C 0.002284 0.003524 -0.040780 5.292545 0.405001 0.414771 11 H -0.000164 -0.000050 0.001343 0.405001 0.514556 -0.026237 12 H 0.001888 0.000036 -0.000166 0.414771 -0.026237 0.567162 13 H 0.000202 -0.000104 0.000160 0.410352 -0.024386 -0.029373 14 H -0.003345 -0.000277 -0.005070 -0.050876 -0.002789 -0.006573 13 14 1 C -0.026608 0.482583 2 C -0.006904 -0.071015 3 N 0.000750 0.007426 4 C -0.002118 0.000580 5 O -0.000155 0.001503 6 N -0.001165 -0.069256 7 H 0.000202 -0.003345 8 H -0.000104 -0.000277 9 O 0.000160 -0.005070 10 C 0.410352 -0.050876 11 H -0.024386 -0.002789 12 H -0.029373 -0.006573 13 H 0.536318 0.006553 14 H 0.006553 0.592222 Mulliken charges: 1 1 C 0.145412 2 C 0.376442 3 N -0.369149 4 C 0.576447 5 O -0.498342 6 N -0.386405 7 H 0.251728 8 H 0.264394 9 O -0.465062 10 C -0.429885 11 H 0.156527 12 H 0.123081 13 H 0.136478 14 H 0.118334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263746 2 C 0.376442 3 N -0.104755 4 C 0.576447 5 O -0.498342 6 N -0.134677 9 O -0.465062 10 C -0.013799 APT charges: 1 1 C 0.244073 2 C 1.063732 3 N -0.808801 4 C 1.408856 5 O -0.887501 6 N -0.697014 7 H 0.212422 8 H 0.233049 9 O -0.794299 10 C 0.043573 11 H 0.017764 12 H -0.007427 13 H 0.003918 14 H -0.032344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211729 2 C 1.063732 3 N -0.575752 4 C 1.408856 5 O -0.887501 6 N -0.484593 9 O -0.794299 10 C 0.057829 Electronic spatial extent (au): = 892.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4349 Y= -2.3103 Z= 0.7927 Tot= 2.8328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0568 YY= -43.6295 ZZ= -45.2253 XY= -7.5584 XZ= -0.6809 YZ= -2.6831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4196 YY= 6.0077 ZZ= 4.4119 XY= -7.5584 XZ= -0.6809 YZ= -2.6831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7594 YYY= -6.3352 ZZZ= 1.0749 XYY= -17.9546 XXY= -5.5263 XXZ= 2.0770 XZZ= -0.4579 YZZ= 0.6802 YYZ= 1.5517 XYZ= 2.1404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7059 YYYY= -347.3316 ZZZZ= -78.2759 XXXY= -17.2004 XXXZ= -5.7301 YYYX= -17.0573 YYYZ= -16.1281 ZZZX= 2.3068 ZZZY= -2.1293 XXYY= -181.2051 XXZZ= -126.1937 YYZZ= -74.8326 XXYZ= -4.3477 YYXZ= 0.4001 ZZXY= 1.8838 N-N= 3.774605550548D+02 E-N=-1.728417825378D+03 KE= 4.146242998414D+02 Exact polarizability: 85.804 0.760 68.762 2.225 -1.808 47.527 Approx polarizability: 124.221 6.201 96.947 5.451 -3.683 70.911 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 0.001263695 -0.000448355 -0.000014959 2 6 -0.001131953 0.001345998 -0.000419672 3 7 0.000679990 -0.001290467 0.000357983 4 6 -0.000081405 0.002429949 -0.000545278 5 8 -0.000032367 -0.000524939 0.000106860 6 7 -0.000513697 -0.000809338 0.000257888 7 1 0.000446993 -0.000212658 0.000089547 8 1 0.000023299 -0.000113717 0.000027283 9 8 0.000073528 -0.000471347 0.000104185 10 6 -0.000856433 0.000379099 0.000065485 11 1 0.000068783 -0.000218315 -0.000047329 12 1 0.000246077 0.000040578 -0.000039315 13 1 0.000224595 -0.000096660 -0.000076557 14 1 -0.000411106 -0.000009830 0.000133880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429949 RMS 0.000627987 NDeriv= 36 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) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4719486201 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.61D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000067 -0.000069 0.000010 Rot= 1.000000 0.000002 0.000006 -0.000009 Ang= 0.00 deg. 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) = -416.170214666 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55648598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.06D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.98D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.46D-03 7.62D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.65D-06 3.12D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.66D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.87D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12627 -19.11339 -14.37731 -14.36146 -10.32484 Alpha occ. eigenvalues -- -10.30700 -10.25075 -10.18936 -1.09401 -1.06811 Alpha occ. eigenvalues -- -0.99554 -0.92389 -0.79485 -0.69535 -0.66631 Alpha occ. eigenvalues -- -0.62832 -0.54438 -0.52600 -0.51357 -0.47516 Alpha occ. eigenvalues -- -0.46418 -0.45119 -0.42423 -0.42027 -0.40455 Alpha occ. eigenvalues -- -0.39884 -0.31024 -0.30845 -0.28778 -0.28206 Alpha virt. eigenvalues -- -0.03254 -0.00877 0.00954 0.01662 0.02339 Alpha virt. eigenvalues -- 0.03132 0.04734 0.05065 0.05734 0.06162 Alpha virt. eigenvalues -- 0.06959 0.08601 0.09119 0.09368 0.10329 Alpha virt. eigenvalues -- 0.11591 0.12246 0.13647 0.14255 0.14387 Alpha virt. eigenvalues -- 0.15667 0.16476 0.17084 0.17922 0.19429 Alpha virt. eigenvalues -- 0.20054 0.20921 0.21357 0.22903 0.23701 Alpha virt. eigenvalues -- 0.24508 0.26010 0.26088 0.26504 0.27390 Alpha virt. eigenvalues -- 0.28782 0.29703 0.30586 0.31169 0.31404 Alpha virt. eigenvalues -- 0.31975 0.32439 0.33527 0.35818 0.38225 Alpha virt. eigenvalues -- 0.39918 0.40588 0.44021 0.45534 0.46118 Alpha virt. eigenvalues -- 0.48564 0.51424 0.53007 0.55646 0.55899 Alpha virt. eigenvalues -- 0.57459 0.59401 0.60912 0.61257 0.63282 Alpha virt. eigenvalues -- 0.63959 0.65236 0.66324 0.67362 0.69766 Alpha virt. eigenvalues -- 0.71316 0.72200 0.72229 0.75658 0.77412 Alpha virt. eigenvalues -- 0.79119 0.80813 0.83158 0.83860 0.84956 Alpha virt. eigenvalues -- 0.86421 0.91557 0.93091 0.95063 0.96195 Alpha virt. eigenvalues -- 1.00293 1.01755 1.02261 1.06684 1.07223 Alpha virt. eigenvalues -- 1.10619 1.10782 1.11397 1.12462 1.14802 Alpha virt. eigenvalues -- 1.15499 1.15757 1.19155 1.22090 1.23554 Alpha virt. eigenvalues -- 1.24611 1.27263 1.30529 1.31510 1.34634 Alpha virt. eigenvalues -- 1.36621 1.37961 1.40468 1.42520 1.45919 Alpha virt. eigenvalues -- 1.47510 1.50749 1.53916 1.59727 1.61858 Alpha virt. eigenvalues -- 1.65427 1.66871 1.71192 1.73120 1.74000 Alpha virt. eigenvalues -- 1.76821 1.81659 1.84286 1.85463 1.87493 Alpha virt. eigenvalues -- 1.89975 1.91824 1.93328 1.97215 1.99487 Alpha virt. eigenvalues -- 2.04068 2.09606 2.13495 2.17867 2.21266 Alpha virt. eigenvalues -- 2.23053 2.25760 2.27848 2.34592 2.37293 Alpha virt. eigenvalues -- 2.41976 2.45287 2.45597 2.55612 2.58752 Alpha virt. eigenvalues -- 2.61712 2.63365 2.65862 2.68532 2.72614 Alpha virt. eigenvalues -- 2.76403 2.79338 2.82929 2.85411 2.89234 Alpha virt. eigenvalues -- 2.91627 2.93823 3.06650 3.14735 3.22164 Alpha virt. eigenvalues -- 3.26221 3.26801 3.30965 3.32589 3.33185 Alpha virt. eigenvalues -- 3.39247 3.41903 3.43952 3.47426 3.49314 Alpha virt. eigenvalues -- 3.51006 3.52181 3.53347 3.57809 3.59084 Alpha virt. eigenvalues -- 3.63213 3.64215 3.66859 3.71234 3.75005 Alpha virt. eigenvalues -- 3.83144 3.89122 3.91930 3.99070 4.10344 Alpha virt. eigenvalues -- 4.21129 4.22768 4.26874 4.44193 4.85122 Alpha virt. eigenvalues -- 4.93294 4.93607 4.96510 4.98589 5.02212 Alpha virt. eigenvalues -- 5.02972 5.06294 5.08136 5.09568 5.12037 Alpha virt. eigenvalues -- 5.14635 5.28245 5.34854 5.37992 5.58190 Alpha virt. eigenvalues -- 5.65329 5.72475 6.08853 6.19057 6.81033 Alpha virt. eigenvalues -- 6.83436 6.84870 6.87305 7.06717 7.08383 Alpha virt. eigenvalues -- 7.22191 7.23192 7.28255 7.29844 23.89473 Alpha virt. eigenvalues -- 23.97702 24.02320 24.19639 35.58650 35.67977 Alpha virt. eigenvalues -- 50.02625 50.06862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342933 -0.113333 0.012948 -0.104025 0.020278 0.283505 2 C -0.113333 5.166374 0.341277 -0.035815 -0.003235 0.005916 3 N 0.012948 0.341277 6.407529 0.356081 -0.030462 -0.050057 4 C -0.104025 -0.035815 0.356081 4.535527 0.337813 0.435026 5 O 0.020278 -0.003235 -0.030462 0.337813 8.208296 -0.057425 6 N 0.283505 0.005916 -0.050057 0.435026 -0.057425 6.484617 7 H -0.065059 0.026660 0.003064 -0.041286 0.009451 0.395992 8 H 0.002236 -0.033574 0.381918 -0.040110 0.007201 0.009933 9 O 0.048879 0.309048 -0.051550 0.005503 0.000655 -0.000035 10 C 0.035502 0.039683 -0.012582 -0.022477 0.004134 -0.049228 11 H -0.017702 -0.013482 -0.000548 0.001474 0.000021 0.006494 12 H -0.052705 0.014653 -0.000480 -0.001827 0.000033 -0.004128 13 H -0.025981 -0.006961 0.000765 -0.002088 -0.000153 -0.001394 14 H 0.483431 -0.070991 0.007385 0.000660 0.001536 -0.070158 7 8 9 10 11 12 1 C -0.065059 0.002236 0.048879 0.035502 -0.017702 -0.052705 2 C 0.026660 -0.033574 0.309048 0.039683 -0.013482 0.014653 3 N 0.003064 0.381918 -0.051550 -0.012582 -0.000548 -0.000480 4 C -0.041286 -0.040110 0.005503 -0.022477 0.001474 -0.001827 5 O 0.009451 0.007201 0.000655 0.004134 0.000021 0.000033 6 N 0.395992 0.009933 -0.000035 -0.049228 0.006494 -0.004128 7 H 0.419484 0.000060 -0.000333 0.002280 -0.000170 0.001904 8 H 0.000060 0.394201 0.010307 0.003505 -0.000051 0.000037 9 O -0.000333 0.010307 8.186295 -0.040670 0.001291 -0.000179 10 C 0.002280 0.003505 -0.040670 5.292196 0.404999 0.414634 11 H -0.000170 -0.000051 0.001291 0.404999 0.515020 -0.026597 12 H 0.001904 0.000037 -0.000179 0.414634 -0.026597 0.567391 13 H 0.000203 -0.000104 0.000178 0.410258 -0.024495 -0.029366 14 H -0.003352 -0.000282 -0.005004 -0.050767 -0.002783 -0.006566 13 14 1 C -0.025981 0.483431 2 C -0.006961 -0.070991 3 N 0.000765 0.007385 4 C -0.002088 0.000660 5 O -0.000153 0.001536 6 N -0.001394 -0.070158 7 H 0.000203 -0.003352 8 H -0.000104 -0.000282 9 O 0.000178 -0.005004 10 C 0.410258 -0.050767 11 H -0.024495 -0.002783 12 H -0.029366 -0.006566 13 H 0.536168 0.006492 14 H 0.006492 0.592506 Mulliken charges: 1 1 C 0.149094 2 C 0.373781 3 N -0.365287 4 C 0.575543 5 O -0.498143 6 N -0.389059 7 H 0.251102 8 H 0.264722 9 O -0.464385 10 C -0.431465 11 H 0.156529 12 H 0.123196 13 H 0.136478 14 H 0.117894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266988 2 C 0.373781 3 N -0.100564 4 C 0.575543 5 O -0.498143 6 N -0.137957 9 O -0.464385 10 C -0.015262 APT charges: 1 1 C 0.244875 2 C 1.063993 3 N -0.808386 4 C 1.409318 5 O -0.887056 6 N -0.697469 7 H 0.212335 8 H 0.232938 9 O -0.794316 10 C 0.042985 11 H 0.017117 12 H -0.007803 13 H 0.004056 14 H -0.032586 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212289 2 C 1.063993 3 N -0.575449 4 C 1.409318 5 O -0.887056 6 N -0.485135 9 O -0.794316 10 C 0.056355 Electronic spatial extent (au): = 892.9502 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4342 Y= -2.2813 Z= 0.7858 Tot= 2.8069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0656 YY= -43.6192 ZZ= -45.2114 XY= -7.5974 XZ= -0.6920 YZ= -2.6796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4335 YY= 6.0128 ZZ= 4.4207 XY= -7.5974 XZ= -0.6920 YZ= -2.6796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7771 YYY= -6.3167 ZZZ= 1.0608 XYY= -17.8973 XXY= -5.5200 XXZ= 2.0230 XZZ= -0.4543 YZZ= 0.6929 YYZ= 1.5666 XYZ= 2.1530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5249 YYYY= -347.3890 ZZZZ= -78.2518 XXXY= -17.2620 XXXZ= -5.8025 YYYX= -17.0643 YYYZ= -16.1305 ZZZX= 2.2815 ZZZY= -2.1098 XXYY= -181.1586 XXZZ= -126.1809 YYZZ= -74.8058 XXYZ= -4.2473 YYXZ= 0.3723 ZZXY= 1.8659 N-N= 3.774719486201D+02 E-N=-1.728442188231D+03 KE= 4.146272715280D+02 Exact polarizability: 85.778 0.764 68.765 2.219 -1.818 47.529 Approx polarizability: 124.188 6.248 96.943 5.431 -3.695 70.909 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 -0.001261626 0.000449084 0.000023381 2 6 0.001139707 -0.001343228 0.000421166 3 7 -0.000681684 0.001297749 -0.000357937 4 6 0.000067020 -0.002429919 0.000544458 5 8 0.000034734 0.000524960 -0.000104899 6 7 0.000512131 0.000794139 -0.000254678 7 1 -0.000442821 0.000217497 -0.000092204 8 1 -0.000023435 0.000114840 -0.000024867 9 8 -0.000073387 0.000470953 -0.000103109 10 6 0.000860191 -0.000382379 -0.000071465 11 1 -0.000070212 0.000218334 0.000045695 12 1 -0.000246515 -0.000038694 0.000036741 13 1 -0.000224829 0.000097887 0.000077380 14 1 0.000410725 0.000008777 -0.000139662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429919 RMS 0.000628121 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4623713076 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000191 0.000056 0.000089 Rot= 1.000000 0.000007 0.000021 0.000005 Ang= 0.00 deg. 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) = -416.170214265 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55779736D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.96D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.45D-03 7.68D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.71D-06 3.20D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.72D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.99D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.67D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12626 -19.11344 -14.37716 -14.36162 -10.32483 Alpha occ. eigenvalues -- -10.30701 -10.25077 -10.18957 -1.09387 -1.06799 Alpha occ. eigenvalues -- -0.99551 -0.92385 -0.79493 -0.69539 -0.66594 Alpha occ. eigenvalues -- -0.62810 -0.54484 -0.52580 -0.51360 -0.47495 Alpha occ. eigenvalues -- -0.46432 -0.45118 -0.42366 -0.42040 -0.40499 Alpha occ. eigenvalues -- -0.39907 -0.31035 -0.30832 -0.28780 -0.28201 Alpha virt. eigenvalues -- -0.03266 -0.00877 0.00957 0.01674 0.02332 Alpha virt. eigenvalues -- 0.03119 0.04732 0.05065 0.05732 0.06163 Alpha virt. eigenvalues -- 0.06957 0.08592 0.09115 0.09369 0.10332 Alpha virt. eigenvalues -- 0.11589 0.12243 0.13648 0.14259 0.14388 Alpha virt. eigenvalues -- 0.15641 0.16492 0.17093 0.17916 0.19433 Alpha virt. eigenvalues -- 0.20026 0.20911 0.21358 0.22858 0.23700 Alpha virt. eigenvalues -- 0.24504 0.26010 0.26088 0.26488 0.27390 Alpha virt. eigenvalues -- 0.28801 0.29711 0.30582 0.31144 0.31419 Alpha virt. eigenvalues -- 0.31981 0.32439 0.33529 0.35817 0.38224 Alpha virt. eigenvalues -- 0.39893 0.40577 0.43996 0.45523 0.46073 Alpha virt. eigenvalues -- 0.48529 0.51405 0.52979 0.55597 0.55910 Alpha virt. eigenvalues -- 0.57460 0.59409 0.60878 0.61260 0.63252 Alpha virt. eigenvalues -- 0.63949 0.65238 0.66284 0.67347 0.69756 Alpha virt. eigenvalues -- 0.71320 0.72180 0.72228 0.75645 0.77427 Alpha virt. eigenvalues -- 0.79126 0.80837 0.83170 0.83849 0.84981 Alpha virt. eigenvalues -- 0.86448 0.91599 0.93175 0.95122 0.96217 Alpha virt. eigenvalues -- 1.00276 1.01746 1.02217 1.06698 1.07173 Alpha virt. eigenvalues -- 1.10616 1.10802 1.11395 1.12468 1.14816 Alpha virt. eigenvalues -- 1.15466 1.15722 1.19130 1.22044 1.23540 Alpha virt. eigenvalues -- 1.24605 1.27189 1.30450 1.31501 1.34611 Alpha virt. eigenvalues -- 1.36485 1.37939 1.40463 1.42414 1.45897 Alpha virt. eigenvalues -- 1.47459 1.50696 1.53922 1.59633 1.61811 Alpha virt. eigenvalues -- 1.65424 1.66881 1.71160 1.73151 1.73976 Alpha virt. eigenvalues -- 1.76866 1.81518 1.84324 1.85455 1.87476 Alpha virt. eigenvalues -- 1.90015 1.91846 1.93322 1.97066 1.99565 Alpha virt. eigenvalues -- 2.04039 2.09618 2.13563 2.18015 2.21278 Alpha virt. eigenvalues -- 2.22938 2.25629 2.27926 2.34510 2.37197 Alpha virt. eigenvalues -- 2.41932 2.44602 2.45460 2.55589 2.58763 Alpha virt. eigenvalues -- 2.61678 2.63302 2.65876 2.68449 2.72569 Alpha virt. eigenvalues -- 2.76413 2.79304 2.82887 2.85354 2.89239 Alpha virt. eigenvalues -- 2.91622 2.93841 3.06640 3.14631 3.22241 Alpha virt. eigenvalues -- 3.26144 3.26747 3.30939 3.32594 3.33280 Alpha virt. eigenvalues -- 3.39338 3.41937 3.44212 3.47545 3.49279 Alpha virt. eigenvalues -- 3.50855 3.52270 3.53348 3.57981 3.59047 Alpha virt. eigenvalues -- 3.63165 3.64176 3.66845 3.71337 3.75140 Alpha virt. eigenvalues -- 3.83183 3.89124 3.91888 3.99098 4.10321 Alpha virt. eigenvalues -- 4.21103 4.22867 4.27033 4.43752 4.84980 Alpha virt. eigenvalues -- 4.93295 4.93589 4.96515 4.98652 5.02184 Alpha virt. eigenvalues -- 5.02923 5.06264 5.08120 5.09540 5.12037 Alpha virt. eigenvalues -- 5.14684 5.28247 5.34915 5.38051 5.58073 Alpha virt. eigenvalues -- 5.65259 5.72476 6.08800 6.18971 6.81032 Alpha virt. eigenvalues -- 6.83424 6.84869 6.87284 7.06693 7.08378 Alpha virt. eigenvalues -- 7.22193 7.23188 7.28257 7.29809 23.89529 Alpha virt. eigenvalues -- 23.97606 24.02268 24.19534 35.58612 35.67960 Alpha virt. eigenvalues -- 50.02600 50.06838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348238 -0.114972 0.013350 -0.104385 0.020299 0.282572 2 C -0.114972 5.166387 0.340954 -0.035647 -0.003315 0.006309 3 N 0.013350 0.340954 6.409479 0.355512 -0.030466 -0.050304 4 C -0.104385 -0.035647 0.355512 4.535727 0.338112 0.435130 5 O 0.020299 -0.003315 -0.030466 0.338112 8.207994 -0.057170 6 N 0.282572 0.006309 -0.050304 0.435130 -0.057170 6.484537 7 H -0.065325 0.026777 0.003045 -0.041374 0.009487 0.395962 8 H 0.002136 -0.033466 0.381876 -0.039932 0.007229 0.009905 9 O 0.049490 0.308737 -0.051679 0.005362 0.000662 -0.000093 10 C 0.036344 0.039177 -0.012618 -0.022617 0.004109 -0.049308 11 H -0.017936 -0.013697 -0.000558 0.001502 0.000021 0.006438 12 H -0.053660 0.014912 -0.000489 -0.001742 0.000035 -0.003840 13 H -0.026241 -0.006782 0.000718 -0.002139 -0.000154 -0.001310 14 H 0.482829 -0.070696 0.007366 0.000641 0.001521 -0.069964 7 8 9 10 11 12 1 C -0.065325 0.002136 0.049490 0.036344 -0.017936 -0.053660 2 C 0.026777 -0.033466 0.308737 0.039177 -0.013697 0.014912 3 N 0.003045 0.381876 -0.051679 -0.012618 -0.000558 -0.000489 4 C -0.041374 -0.039932 0.005362 -0.022617 0.001502 -0.001742 5 O 0.009487 0.007229 0.000662 0.004109 0.000021 0.000035 6 N 0.395962 0.009905 -0.000093 -0.049308 0.006438 -0.003840 7 H 0.419319 0.000059 -0.000329 0.002323 -0.000166 0.001893 8 H 0.000059 0.394103 0.010310 0.003516 -0.000051 0.000037 9 O -0.000329 0.010310 8.186680 -0.040789 0.001393 -0.000173 10 C 0.002323 0.003516 -0.040789 5.290703 0.405150 0.414840 11 H -0.000166 -0.000051 0.001393 0.405150 0.514744 -0.026178 12 H 0.001893 0.000037 -0.000173 0.414840 -0.026178 0.567227 13 H 0.000209 -0.000104 0.000153 0.410036 -0.024313 -0.029239 14 H -0.003351 -0.000279 -0.005010 -0.050765 -0.002787 -0.006569 13 14 1 C -0.026241 0.482829 2 C -0.006782 -0.070696 3 N 0.000718 0.007366 4 C -0.002139 0.000641 5 O -0.000154 0.001521 6 N -0.001310 -0.069964 7 H 0.000209 -0.003351 8 H -0.000104 -0.000279 9 O 0.000153 -0.005010 10 C 0.410036 -0.050765 11 H -0.024313 -0.002787 12 H -0.029239 -0.006569 13 H 0.536249 0.006530 14 H 0.006530 0.592640 Mulliken charges: 1 1 C 0.147260 2 C 0.375324 3 N -0.366186 4 C 0.575849 5 O -0.498367 6 N -0.388864 7 H 0.251470 8 H 0.264662 9 O -0.464714 10 C -0.430100 11 H 0.156439 12 H 0.122947 13 H 0.136386 14 H 0.117893 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265153 2 C 0.375324 3 N -0.101524 4 C 0.575849 5 O -0.498367 6 N -0.137394 9 O -0.464714 10 C -0.014328 APT charges: 1 1 C 0.243848 2 C 1.063971 3 N -0.808250 4 C 1.408198 5 O -0.886999 6 N -0.697417 7 H 0.212322 8 H 0.233005 9 O -0.794281 10 C 0.043200 11 H 0.017768 12 H -0.007100 13 H 0.004404 14 H -0.032669 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211179 2 C 1.063971 3 N -0.575245 4 C 1.408198 5 O -0.886999 6 N -0.485095 9 O -0.794281 10 C 0.058272 Electronic spatial extent (au): = 892.9080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4294 Y= -2.2865 Z= 0.7889 Tot= 2.8096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0837 YY= -43.6262 ZZ= -45.2229 XY= -7.5649 XZ= -0.6762 YZ= -2.6892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4394 YY= 6.0181 ZZ= 4.4214 XY= -7.5649 XZ= -0.6762 YZ= -2.6892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7205 YYY= -6.3329 ZZZ= 1.0579 XYY= -17.9507 XXY= -5.4599 XXZ= 2.0904 XZZ= -0.4669 YZZ= 0.6998 YYZ= 1.5806 XYZ= 2.1190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.8755 YYYY= -347.3462 ZZZZ= -78.2744 XXXY= -17.0228 XXXZ= -5.6593 YYYX= -17.0409 YYYZ= -16.1479 ZZZX= 2.2892 ZZZY= -2.1180 XXYY= -181.2592 XXZZ= -126.2391 YYZZ= -74.8350 XXYZ= -4.3708 YYXZ= 0.4375 ZZXY= 1.8849 N-N= 3.774623713076D+02 E-N=-1.728420622625D+03 KE= 4.146241813122D+02 Exact polarizability: 85.804 0.768 68.776 2.219 -1.815 47.533 Approx polarizability: 124.244 6.242 96.982 5.434 -3.690 70.923 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 -0.000050121 -0.000586274 0.000103776 2 6 0.000461330 -0.000465890 0.000275245 3 7 -0.000571825 0.000550579 -0.000211081 4 6 -0.000153863 -0.001366037 0.000198346 5 8 0.000709674 0.000252036 0.000034433 6 7 -0.001049621 0.000946429 -0.000490487 7 1 0.000234780 -0.000002959 0.000071604 8 1 0.000062158 0.000092962 -0.000007391 9 8 0.000024585 0.000175589 -0.000061581 10 6 -0.001125533 0.001001593 0.000967413 11 1 0.000272707 -0.000505548 -0.000389420 12 1 0.000451149 -0.000000429 -0.000358132 13 1 0.000446516 -0.000281505 -0.000081838 14 1 0.000288064 0.000189455 -0.000050888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366037 RMS 0.000507253 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4700599764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000191 -0.000056 -0.000089 Rot= 1.000000 -0.000007 -0.000021 -0.000005 Ang= -0.00 deg. 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) = -416.170214246 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55201148D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.01D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.92D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 8.02D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.48D-06 3.40D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.67D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.94D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12612 -19.11329 -14.37670 -14.36199 -10.32469 Alpha occ. eigenvalues -- -10.30691 -10.25111 -10.18945 -1.09385 -1.06804 Alpha occ. eigenvalues -- -0.99554 -0.92366 -0.79540 -0.69532 -0.66600 Alpha occ. eigenvalues -- -0.62774 -0.54521 -0.52597 -0.51350 -0.47525 Alpha occ. eigenvalues -- -0.46406 -0.45111 -0.42448 -0.42033 -0.40444 Alpha occ. eigenvalues -- -0.39859 -0.31036 -0.30805 -0.28816 -0.28199 Alpha virt. eigenvalues -- -0.03247 -0.00875 0.00966 0.01652 0.02331 Alpha virt. eigenvalues -- 0.03130 0.04744 0.05063 0.05738 0.06160 Alpha virt. eigenvalues -- 0.06958 0.08597 0.09120 0.09371 0.10330 Alpha virt. eigenvalues -- 0.11595 0.12237 0.13647 0.14231 0.14387 Alpha virt. eigenvalues -- 0.15668 0.16475 0.17085 0.17915 0.19431 Alpha virt. eigenvalues -- 0.20067 0.20913 0.21367 0.22878 0.23712 Alpha virt. eigenvalues -- 0.24516 0.26011 0.26089 0.26513 0.27397 Alpha virt. eigenvalues -- 0.28791 0.29696 0.30591 0.31160 0.31395 Alpha virt. eigenvalues -- 0.31978 0.32467 0.33544 0.35803 0.38223 Alpha virt. eigenvalues -- 0.39902 0.40592 0.44008 0.45506 0.46128 Alpha virt. eigenvalues -- 0.48620 0.51476 0.52999 0.55613 0.55894 Alpha virt. eigenvalues -- 0.57484 0.59392 0.60921 0.61264 0.63276 Alpha virt. eigenvalues -- 0.63959 0.65224 0.66298 0.67353 0.69809 Alpha virt. eigenvalues -- 0.71319 0.72220 0.72240 0.75611 0.77425 Alpha virt. eigenvalues -- 0.79133 0.80824 0.83143 0.83842 0.84977 Alpha virt. eigenvalues -- 0.86399 0.91504 0.93023 0.95051 0.96178 Alpha virt. eigenvalues -- 1.00314 1.01807 1.02306 1.06679 1.07238 Alpha virt. eigenvalues -- 1.10640 1.10784 1.11404 1.12487 1.14794 Alpha virt. eigenvalues -- 1.15494 1.15768 1.19175 1.22120 1.23561 Alpha virt. eigenvalues -- 1.24682 1.27258 1.30486 1.31553 1.34612 Alpha virt. eigenvalues -- 1.36615 1.37946 1.40450 1.42526 1.45960 Alpha virt. eigenvalues -- 1.47594 1.50709 1.53889 1.59683 1.61852 Alpha virt. eigenvalues -- 1.65449 1.66874 1.71194 1.73124 1.74063 Alpha virt. eigenvalues -- 1.76870 1.81654 1.84236 1.85476 1.87520 Alpha virt. eigenvalues -- 1.89928 1.91820 1.93362 1.97276 1.99494 Alpha virt. eigenvalues -- 2.04081 2.09652 2.13564 2.17742 2.21273 Alpha virt. eigenvalues -- 2.23079 2.25770 2.27790 2.34622 2.37362 Alpha virt. eigenvalues -- 2.42052 2.45412 2.45680 2.55588 2.58792 Alpha virt. eigenvalues -- 2.61812 2.63325 2.65854 2.68623 2.72578 Alpha virt. eigenvalues -- 2.76421 2.79307 2.82911 2.85360 2.89197 Alpha virt. eigenvalues -- 2.91569 2.93928 3.06703 3.14819 3.22147 Alpha virt. eigenvalues -- 3.26218 3.26744 3.30887 3.32535 3.33172 Alpha virt. eigenvalues -- 3.39295 3.41889 3.43799 3.47498 3.49372 Alpha virt. eigenvalues -- 3.50849 3.52192 3.53307 3.57775 3.59076 Alpha virt. eigenvalues -- 3.63122 3.64138 3.66791 3.71291 3.75143 Alpha virt. eigenvalues -- 3.83125 3.89078 3.91958 3.99159 4.10313 Alpha virt. eigenvalues -- 4.21117 4.22730 4.26881 4.44245 4.85112 Alpha virt. eigenvalues -- 4.93299 4.93591 4.96542 4.98585 5.02190 Alpha virt. eigenvalues -- 5.02886 5.06366 5.08141 5.09518 5.12051 Alpha virt. eigenvalues -- 5.14687 5.28058 5.34914 5.38012 5.58202 Alpha virt. eigenvalues -- 5.65350 5.72512 6.08885 6.18990 6.81048 Alpha virt. eigenvalues -- 6.83439 6.84877 6.87315 7.06706 7.08420 Alpha virt. eigenvalues -- 7.22200 7.23193 7.28272 7.29851 23.89506 Alpha virt. eigenvalues -- 23.97716 24.02360 24.19553 35.58641 35.67995 Alpha virt. eigenvalues -- 50.02628 50.06894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348413 -0.115162 0.012513 -0.104383 0.020687 0.283549 2 C -0.115162 5.165559 0.341611 -0.035424 -0.003627 0.006725 3 N 0.012513 0.341611 6.412868 0.355085 -0.030834 -0.050269 4 C -0.104383 -0.035424 0.355085 4.535659 0.337642 0.435837 5 O 0.020687 -0.003627 -0.030834 0.337642 8.208533 -0.057275 6 N 0.283549 0.006725 -0.050269 0.435837 -0.057275 6.479930 7 H -0.065140 0.026681 0.003115 -0.041556 0.009459 0.395982 8 H 0.002199 -0.033290 0.381745 -0.039763 0.007285 0.009853 9 O 0.049661 0.308834 -0.051884 0.005251 0.000663 -0.000036 10 C 0.033304 0.040365 -0.012920 -0.022649 0.004168 -0.049277 11 H -0.017370 -0.013353 -0.000537 0.001464 0.000021 0.006463 12 H -0.052389 0.014582 -0.000475 -0.001835 0.000033 -0.004172 13 H -0.026360 -0.007081 0.000797 -0.002067 -0.000154 -0.001247 14 H 0.483188 -0.071314 0.007445 0.000599 0.001517 -0.069449 7 8 9 10 11 12 1 C -0.065140 0.002199 0.049661 0.033304 -0.017370 -0.052389 2 C 0.026681 -0.033290 0.308834 0.040365 -0.013353 0.014582 3 N 0.003115 0.381745 -0.051884 -0.012920 -0.000537 -0.000475 4 C -0.041556 -0.039763 0.005251 -0.022649 0.001464 -0.001835 5 O 0.009459 0.007285 0.000663 0.004168 0.000021 0.000033 6 N 0.395982 0.009853 -0.000036 -0.049277 0.006463 -0.004172 7 H 0.419550 0.000060 -0.000331 0.002242 -0.000168 0.001899 8 H 0.000060 0.393992 0.010347 0.003513 -0.000050 0.000036 9 O -0.000331 0.010347 8.186696 -0.040661 0.001241 -0.000172 10 C 0.002242 0.003513 -0.040661 5.294081 0.404838 0.414559 11 H -0.000168 -0.000050 0.001241 0.404838 0.514840 -0.026658 12 H 0.001899 0.000036 -0.000172 0.414559 -0.026658 0.567334 13 H 0.000197 -0.000104 0.000185 0.410575 -0.024570 -0.029503 14 H -0.003346 -0.000279 -0.005063 -0.050878 -0.002784 -0.006570 13 14 1 C -0.026360 0.483188 2 C -0.007081 -0.071314 3 N 0.000797 0.007445 4 C -0.002067 0.000599 5 O -0.000154 0.001517 6 N -0.001247 -0.069449 7 H 0.000197 -0.003346 8 H -0.000104 -0.000279 9 O 0.000185 -0.005063 10 C 0.410575 -0.050878 11 H -0.024570 -0.002784 12 H -0.029503 -0.006570 13 H 0.536245 0.006515 14 H 0.006515 0.592086 Mulliken charges: 1 1 C 0.147289 2 C 0.374893 3 N -0.368259 4 C 0.576138 5 O -0.498120 6 N -0.386614 7 H 0.251357 8 H 0.264455 9 O -0.464733 10 C -0.431261 11 H 0.156622 12 H 0.123330 13 H 0.136569 14 H 0.118333 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265623 2 C 0.374893 3 N -0.103804 4 C 0.576138 5 O -0.498120 6 N -0.135257 9 O -0.464733 10 C -0.014740 APT charges: 1 1 C 0.245117 2 C 1.063751 3 N -0.808936 4 C 1.409969 5 O -0.887562 6 N -0.697065 7 H 0.212434 8 H 0.232984 9 O -0.794333 10 C 0.043326 11 H 0.017127 12 H -0.008122 13 H 0.003576 14 H -0.032265 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212852 2 C 1.063751 3 N -0.575952 4 C 1.409969 5 O -0.887562 6 N -0.484631 9 O -0.794333 10 C 0.055906 Electronic spatial extent (au): = 892.9968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4396 Y= -2.3051 Z= 0.7897 Tot= 2.8301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0389 YY= -43.6226 ZZ= -45.2139 XY= -7.5908 XZ= -0.6967 YZ= -2.6735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4138 YY= 6.0025 ZZ= 4.4112 XY= -7.5908 XZ= -0.6967 YZ= -2.6735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8151 YYY= -6.3185 ZZZ= 1.0781 XYY= -17.9016 XXY= -5.5863 XXZ= 2.0095 XZZ= -0.4455 YZZ= 0.6735 YYZ= 1.5377 XYZ= 2.1746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.3597 YYYY= -347.3759 ZZZZ= -78.2538 XXXY= -17.4389 XXXZ= -5.8735 YYYX= -17.0792 YYYZ= -16.1109 ZZZX= 2.2997 ZZZY= -2.1215 XXYY= -181.1048 XXZZ= -126.1355 YYZZ= -74.8035 XXYZ= -4.2235 YYXZ= 0.3346 ZZXY= 1.8650 N-N= 3.774700599764D+02 E-N=-1.728439171846D+03 KE= 4.146273188448D+02 Exact polarizability: 85.779 0.756 68.751 2.225 -1.812 47.523 Approx polarizability: 124.165 6.207 96.907 5.447 -3.687 70.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047820 0.000588205 -0.000098590 2 6 -0.000460104 0.000466602 -0.000274059 3 7 0.000571128 -0.000548198 0.000212262 4 6 0.000148036 0.001368618 -0.000198343 5 8 -0.000711067 -0.000251502 -0.000032916 6 7 0.001052895 -0.000955817 0.000492630 7 1 -0.000233551 0.000005704 -0.000073639 8 1 -0.000061887 -0.000092754 0.000010036 9 8 -0.000024386 -0.000175895 0.000062697 10 6 0.001142725 -0.001008299 -0.000979730 11 1 -0.000283392 0.000502081 0.000387551 12 1 -0.000453619 0.000008287 0.000355333 13 1 -0.000447094 0.000283061 0.000088274 14 1 -0.000287503 -0.000190091 0.000048494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368618 RMS 0.000509843 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4563576212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000036 -0.000042 -0.000096 Rot= 1.000000 -0.000033 -0.000001 0.000009 Ang= -0.00 deg. 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) = -416.170214058 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55764882D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.97D-01 7.78D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.45D-03 7.59D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.11D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.98D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12633 -19.11344 -14.37704 -14.36174 -10.32481 Alpha occ. eigenvalues -- -10.30711 -10.25103 -10.18943 -1.09380 -1.06800 Alpha occ. eigenvalues -- -0.99549 -0.92381 -0.79513 -0.69556 -0.66570 Alpha occ. eigenvalues -- -0.62814 -0.54512 -0.52572 -0.51364 -0.47517 Alpha occ. eigenvalues -- -0.46429 -0.45109 -0.42414 -0.42037 -0.40474 Alpha occ. eigenvalues -- -0.39865 -0.31043 -0.30823 -0.28788 -0.28205 Alpha virt. eigenvalues -- -0.03270 -0.00871 0.00962 0.01655 0.02335 Alpha virt. eigenvalues -- 0.03112 0.04736 0.05064 0.05739 0.06160 Alpha virt. eigenvalues -- 0.06959 0.08594 0.09121 0.09368 0.10334 Alpha virt. eigenvalues -- 0.11597 0.12240 0.13650 0.14260 0.14380 Alpha virt. eigenvalues -- 0.15659 0.16475 0.17089 0.17911 0.19449 Alpha virt. eigenvalues -- 0.20056 0.20910 0.21345 0.22881 0.23708 Alpha virt. eigenvalues -- 0.24525 0.25997 0.26087 0.26498 0.27389 Alpha virt. eigenvalues -- 0.28801 0.29698 0.30585 0.31150 0.31401 Alpha virt. eigenvalues -- 0.31980 0.32442 0.33532 0.35821 0.38215 Alpha virt. eigenvalues -- 0.39906 0.40581 0.43988 0.45526 0.46106 Alpha virt. eigenvalues -- 0.48593 0.51447 0.52974 0.55558 0.55907 Alpha virt. eigenvalues -- 0.57473 0.59412 0.60896 0.61267 0.63269 Alpha virt. eigenvalues -- 0.63968 0.65239 0.66271 0.67356 0.69766 Alpha virt. eigenvalues -- 0.71321 0.72211 0.72243 0.75619 0.77453 Alpha virt. eigenvalues -- 0.79118 0.80831 0.83159 0.83850 0.84953 Alpha virt. eigenvalues -- 0.86423 0.91560 0.93061 0.95096 0.96184 Alpha virt. eigenvalues -- 1.00296 1.01782 1.02231 1.06711 1.07216 Alpha virt. eigenvalues -- 1.10636 1.10797 1.11390 1.12470 1.14813 Alpha virt. eigenvalues -- 1.15504 1.15740 1.19158 1.22065 1.23543 Alpha virt. eigenvalues -- 1.24655 1.27205 1.30508 1.31554 1.34677 Alpha virt. eigenvalues -- 1.36559 1.37931 1.40511 1.42500 1.45936 Alpha virt. eigenvalues -- 1.47542 1.50666 1.53941 1.59645 1.61783 Alpha virt. eigenvalues -- 1.65428 1.66875 1.71187 1.73130 1.74006 Alpha virt. eigenvalues -- 1.76837 1.81594 1.84244 1.85494 1.87501 Alpha virt. eigenvalues -- 1.89964 1.91805 1.93363 1.97211 1.99627 Alpha virt. eigenvalues -- 2.04099 2.09613 2.13545 2.17794 2.21284 Alpha virt. eigenvalues -- 2.23008 2.25707 2.27881 2.34616 2.37374 Alpha virt. eigenvalues -- 2.42048 2.45043 2.45699 2.55610 2.58771 Alpha virt. eigenvalues -- 2.61743 2.63317 2.65854 2.68523 2.72582 Alpha virt. eigenvalues -- 2.76324 2.79235 2.82873 2.85339 2.89267 Alpha virt. eigenvalues -- 2.91649 2.93926 3.06526 3.14717 3.22129 Alpha virt. eigenvalues -- 3.26178 3.26719 3.30851 3.32588 3.33247 Alpha virt. eigenvalues -- 3.39301 3.41917 3.43959 3.47491 3.49270 Alpha virt. eigenvalues -- 3.50748 3.52247 3.53367 3.57810 3.59064 Alpha virt. eigenvalues -- 3.63150 3.64129 3.66819 3.71335 3.75176 Alpha virt. eigenvalues -- 3.83129 3.89099 3.91879 3.99110 4.10349 Alpha virt. eigenvalues -- 4.21178 4.22752 4.27069 4.44138 4.84912 Alpha virt. eigenvalues -- 4.93316 4.93579 4.96513 4.98680 5.02175 Alpha virt. eigenvalues -- 5.02897 5.06248 5.08119 5.09521 5.12038 Alpha virt. eigenvalues -- 5.14715 5.28237 5.34962 5.38088 5.58011 Alpha virt. eigenvalues -- 5.65205 5.72474 6.08780 6.18928 6.81029 Alpha virt. eigenvalues -- 6.83418 6.84865 6.87273 7.06688 7.08379 Alpha virt. eigenvalues -- 7.22191 7.23184 7.28272 7.29784 23.89584 Alpha virt. eigenvalues -- 23.97687 24.02304 24.19495 35.58591 35.67948 Alpha virt. eigenvalues -- 50.02590 50.06827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347080 -0.115497 0.012715 -0.104287 0.020469 0.282410 2 C -0.115497 5.166096 0.341446 -0.035558 -0.003473 0.006783 3 N 0.012715 0.341446 6.410755 0.355245 -0.030505 -0.050344 4 C -0.104287 -0.035558 0.355245 4.536153 0.338216 0.435037 5 O 0.020469 -0.003473 -0.030505 0.338216 8.207881 -0.057035 6 N 0.282410 0.006783 -0.050344 0.435037 -0.057035 6.484445 7 H -0.065202 0.026852 0.003012 -0.041537 0.009506 0.395834 8 H 0.002206 -0.033466 0.381868 -0.039810 0.007258 0.009869 9 O 0.049222 0.308993 -0.051818 0.005308 0.000663 -0.000052 10 C 0.034853 0.040110 -0.012661 -0.022642 0.004112 -0.049376 11 H -0.017713 -0.013386 -0.000550 0.001459 0.000022 0.006478 12 H -0.052673 0.014648 -0.000479 -0.001765 0.000034 -0.003960 13 H -0.026167 -0.006899 0.000766 -0.002097 -0.000152 -0.001331 14 H 0.483551 -0.070940 0.007426 0.000594 0.001515 -0.070250 7 8 9 10 11 12 1 C -0.065202 0.002206 0.049222 0.034853 -0.017713 -0.052673 2 C 0.026852 -0.033466 0.308993 0.040110 -0.013386 0.014648 3 N 0.003012 0.381868 -0.051818 -0.012661 -0.000550 -0.000479 4 C -0.041537 -0.039810 0.005308 -0.022642 0.001459 -0.001765 5 O 0.009506 0.007258 0.000663 0.004112 0.000022 0.000034 6 N 0.395834 0.009869 -0.000052 -0.049376 0.006478 -0.003960 7 H 0.419225 0.000059 -0.000327 0.002274 -0.000164 0.001872 8 H 0.000059 0.394017 0.010319 0.003507 -0.000051 0.000036 9 O -0.000327 0.010319 8.186429 -0.040587 0.001286 -0.000164 10 C 0.002274 0.003507 -0.040587 5.292559 0.405072 0.414608 11 H -0.000164 -0.000051 0.001286 0.405072 0.514982 -0.026427 12 H 0.001872 0.000036 -0.000164 0.414608 -0.026427 0.566921 13 H 0.000199 -0.000102 0.000178 0.410320 -0.024716 -0.029341 14 H -0.003341 -0.000277 -0.005036 -0.051062 -0.002789 -0.006550 13 14 1 C -0.026167 0.483551 2 C -0.006899 -0.070940 3 N 0.000766 0.007426 4 C -0.002097 0.000594 5 O -0.000152 0.001515 6 N -0.001331 -0.070250 7 H 0.000199 -0.003341 8 H -0.000102 -0.000277 9 O 0.000178 -0.005036 10 C 0.410320 -0.051062 11 H -0.024716 -0.002789 12 H -0.029341 -0.006550 13 H 0.536351 0.006516 14 H 0.006516 0.592780 Mulliken charges: 1 1 C 0.149033 2 C 0.374291 3 N -0.366874 4 C 0.575684 5 O -0.498509 6 N -0.388507 7 H 0.251741 8 H 0.264567 9 O -0.464414 10 C -0.431089 11 H 0.156497 12 H 0.123239 13 H 0.136476 14 H 0.117864 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266898 2 C 0.374291 3 N -0.102307 4 C 0.575684 5 O -0.498509 6 N -0.136766 9 O -0.464414 10 C -0.014877 APT charges: 1 1 C 0.244913 2 C 1.064467 3 N -0.808498 4 C 1.407595 5 O -0.886910 6 N -0.697154 7 H 0.212433 8 H 0.233072 9 O -0.794124 10 C 0.043476 11 H 0.016974 12 H -0.007541 13 H 0.003570 14 H -0.032274 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212639 2 C 1.064467 3 N -0.575425 4 C 1.407595 5 O -0.886910 6 N -0.484721 9 O -0.794124 10 C 0.056479 Electronic spatial extent (au): = 893.0257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4356 Y= -2.2895 Z= 0.7864 Tot= 2.8144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0548 YY= -43.6244 ZZ= -45.2212 XY= -7.5722 XZ= -0.7024 YZ= -2.6768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4213 YY= 6.0090 ZZ= 4.4123 XY= -7.5722 XZ= -0.7024 YZ= -2.6768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8163 YYY= -6.2916 ZZZ= 1.0763 XYY= -17.9155 XXY= -5.5570 XXZ= 2.0145 XZZ= -0.4398 YZZ= 0.6936 YYZ= 1.5465 XYZ= 2.1679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7914 YYYY= -347.3809 ZZZZ= -78.2657 XXXY= -17.2515 XXXZ= -5.8683 YYYX= -17.0359 YYYZ= -16.0821 ZZZX= 2.3078 ZZZY= -2.1343 XXYY= -181.0469 XXZZ= -126.1859 YYZZ= -74.8206 XXYZ= -4.2642 YYXZ= 0.3653 ZZXY= 1.8625 N-N= 3.774563576212D+02 E-N=-1.728407153232D+03 KE= 4.146237627069D+02 Exact polarizability: 85.817 0.775 68.760 2.208 -1.816 47.533 Approx polarizability: 124.255 6.247 96.951 5.421 -3.699 70.917 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 0.000554780 -0.001177427 0.000405006 2 6 -0.000367295 0.000158106 0.000026966 3 7 -0.000222811 0.000006882 -0.000029846 4 6 -0.000340590 -0.000598175 -0.000072665 5 8 0.001197661 0.000036775 0.000149779 6 7 -0.002177269 0.001030719 -0.000689282 7 1 0.000734100 -0.000157985 0.000175259 8 1 0.000094162 0.000053935 0.000009847 9 8 0.000247821 0.000128200 -0.000011869 10 6 0.000774470 0.000009020 -0.000668759 11 1 -0.000080696 0.000135351 0.000391707 12 1 -0.000258616 0.000046996 0.000223415 13 1 -0.000426765 0.000019573 0.000082545 14 1 0.000271048 0.000308030 0.000007897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177269 RMS 0.000549268 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4760483069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000036 0.000042 0.000096 Rot= 1.000000 0.000033 0.000001 -0.000009 Ang= 0.00 deg. 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) = -416.170214046 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55220396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.90D-01 7.73D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.41D-03 8.15D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.53D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12606 -19.11329 -14.37683 -14.36187 -10.32471 Alpha occ. eigenvalues -- -10.30681 -10.25085 -10.18959 -1.09393 -1.06803 Alpha occ. eigenvalues -- -0.99555 -0.92371 -0.79520 -0.69515 -0.66623 Alpha occ. eigenvalues -- -0.62772 -0.54494 -0.52605 -0.51343 -0.47502 Alpha occ. eigenvalues -- -0.46409 -0.45120 -0.42397 -0.42040 -0.40470 Alpha occ. eigenvalues -- -0.39900 -0.31028 -0.30814 -0.28808 -0.28195 Alpha virt. eigenvalues -- -0.03243 -0.00880 0.00961 0.01671 0.02329 Alpha virt. eigenvalues -- 0.03136 0.04740 0.05064 0.05732 0.06163 Alpha virt. eigenvalues -- 0.06956 0.08595 0.09114 0.09371 0.10327 Alpha virt. eigenvalues -- 0.11587 0.12240 0.13645 0.14230 0.14394 Alpha virt. eigenvalues -- 0.15650 0.16491 0.17089 0.17921 0.19414 Alpha virt. eigenvalues -- 0.20038 0.20914 0.21380 0.22857 0.23704 Alpha virt. eigenvalues -- 0.24495 0.26024 0.26091 0.26502 0.27398 Alpha virt. eigenvalues -- 0.28791 0.29708 0.30588 0.31154 0.31414 Alpha virt. eigenvalues -- 0.31979 0.32464 0.33541 0.35799 0.38232 Alpha virt. eigenvalues -- 0.39890 0.40588 0.44017 0.45502 0.46095 Alpha virt. eigenvalues -- 0.48557 0.51434 0.53004 0.55651 0.55898 Alpha virt. eigenvalues -- 0.57472 0.59390 0.60903 0.61257 0.63261 Alpha virt. eigenvalues -- 0.63939 0.65223 0.66311 0.67344 0.69800 Alpha virt. eigenvalues -- 0.71319 0.72172 0.72243 0.75638 0.77398 Alpha virt. eigenvalues -- 0.79141 0.80831 0.83154 0.83842 0.85005 Alpha virt. eigenvalues -- 0.86425 0.91545 0.93134 0.95077 0.96210 Alpha virt. eigenvalues -- 1.00295 1.01771 1.02293 1.06671 1.07192 Alpha virt. eigenvalues -- 1.10621 1.10790 1.11410 1.12485 1.14797 Alpha virt. eigenvalues -- 1.15457 1.15748 1.19146 1.22099 1.23559 Alpha virt. eigenvalues -- 1.24631 1.27242 1.30429 1.31498 1.34545 Alpha virt. eigenvalues -- 1.36544 1.37951 1.40399 1.42446 1.45915 Alpha virt. eigenvalues -- 1.47514 1.50738 1.53870 1.59670 1.61881 Alpha virt. eigenvalues -- 1.65445 1.66880 1.71168 1.73148 1.74030 Alpha virt. eigenvalues -- 1.76899 1.81575 1.84315 1.85433 1.87495 Alpha virt. eigenvalues -- 1.89982 1.91860 1.93317 1.97131 1.99433 Alpha virt. eigenvalues -- 2.04018 2.09657 2.13582 2.17960 2.21271 Alpha virt. eigenvalues -- 2.23009 2.25692 2.27838 2.34514 2.37186 Alpha virt. eigenvalues -- 2.41946 2.44892 2.45520 2.55563 2.58784 Alpha virt. eigenvalues -- 2.61742 2.63309 2.65876 2.68544 2.72566 Alpha virt. eigenvalues -- 2.76510 2.79378 2.82925 2.85375 2.89167 Alpha virt. eigenvalues -- 2.91542 2.93842 3.06819 3.14735 3.22259 Alpha virt. eigenvalues -- 3.26181 3.26771 3.30976 3.32534 3.33208 Alpha virt. eigenvalues -- 3.39332 3.41909 3.44052 3.47553 3.49380 Alpha virt. eigenvalues -- 3.50956 3.52215 3.53290 3.57946 3.59060 Alpha virt. eigenvalues -- 3.63135 3.64188 3.66815 3.71292 3.75111 Alpha virt. eigenvalues -- 3.83182 3.89104 3.91967 3.99147 4.10284 Alpha virt. eigenvalues -- 4.21043 4.22846 4.26850 4.43858 4.85180 Alpha virt. eigenvalues -- 4.93277 4.93600 4.96543 4.98551 5.02198 Alpha virt. eigenvalues -- 5.02912 5.06383 5.08143 5.09537 5.12050 Alpha virt. eigenvalues -- 5.14656 5.28065 5.34866 5.37976 5.58263 Alpha virt. eigenvalues -- 5.65401 5.72513 6.08903 6.19034 6.81050 Alpha virt. eigenvalues -- 6.83445 6.84880 6.87326 7.06710 7.08420 Alpha virt. eigenvalues -- 7.22204 7.23197 7.28258 7.29875 23.89448 Alpha virt. eigenvalues -- 23.97635 24.02328 24.19592 35.58661 35.68005 Alpha virt. eigenvalues -- 50.02637 50.06906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349586 -0.114669 0.013160 -0.104460 0.020513 0.283714 2 C -0.114669 5.165888 0.341113 -0.035521 -0.003467 0.006253 3 N 0.013160 0.341113 6.411595 0.355350 -0.030793 -0.050232 4 C -0.104460 -0.035521 0.355350 4.535247 0.337533 0.435914 5 O 0.020513 -0.003467 -0.030793 0.337533 8.208654 -0.057408 6 N 0.283714 0.006253 -0.050232 0.435914 -0.057408 6.480046 7 H -0.065265 0.026609 0.003148 -0.041397 0.009443 0.396102 8 H 0.002129 -0.033289 0.381751 -0.039883 0.007257 0.009889 9 O 0.049931 0.308576 -0.051746 0.005305 0.000662 -0.000078 10 C 0.034807 0.039428 -0.012878 -0.022630 0.004166 -0.049213 11 H -0.017595 -0.013666 -0.000545 0.001506 0.000021 0.006424 12 H -0.053378 0.014846 -0.000485 -0.001812 0.000035 -0.004051 13 H -0.026425 -0.006966 0.000749 -0.002109 -0.000155 -0.001227 14 H 0.482471 -0.071069 0.007385 0.000646 0.001523 -0.069166 7 8 9 10 11 12 1 C -0.065265 0.002129 0.049931 0.034807 -0.017595 -0.053378 2 C 0.026609 -0.033289 0.308576 0.039428 -0.013666 0.014846 3 N 0.003148 0.381751 -0.051746 -0.012878 -0.000545 -0.000485 4 C -0.041397 -0.039883 0.005305 -0.022630 0.001506 -0.001812 5 O 0.009443 0.007257 0.000662 0.004166 0.000021 0.000035 6 N 0.396102 0.009889 -0.000078 -0.049213 0.006424 -0.004051 7 H 0.419640 0.000059 -0.000333 0.002290 -0.000170 0.001920 8 H 0.000059 0.394079 0.010338 0.003521 -0.000051 0.000037 9 O -0.000333 0.010338 8.186950 -0.040863 0.001348 -0.000181 10 C 0.002290 0.003521 -0.040863 5.292210 0.404926 0.414792 11 H -0.000170 -0.000051 0.001348 0.404926 0.514599 -0.026406 12 H 0.001920 0.000037 -0.000181 0.414792 -0.026406 0.567632 13 H 0.000207 -0.000105 0.000160 0.410289 -0.024167 -0.029399 14 H -0.003356 -0.000281 -0.005037 -0.050585 -0.002782 -0.006589 13 14 1 C -0.026425 0.482471 2 C -0.006966 -0.071069 3 N 0.000749 0.007385 4 C -0.002109 0.000646 5 O -0.000155 0.001523 6 N -0.001227 -0.069166 7 H 0.000207 -0.003356 8 H -0.000105 -0.000281 9 O 0.000160 -0.005037 10 C 0.410289 -0.050585 11 H -0.024167 -0.002782 12 H -0.029399 -0.006589 13 H 0.536141 0.006529 14 H 0.006529 0.591946 Mulliken charges: 1 1 C 0.145480 2 C 0.375932 3 N -0.367570 4 C 0.576312 5 O -0.497983 6 N -0.386966 7 H 0.251101 8 H 0.264549 9 O -0.465034 10 C -0.430260 11 H 0.156559 12 H 0.123039 13 H 0.136479 14 H 0.118363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263843 2 C 0.375932 3 N -0.103021 4 C 0.576312 5 O -0.497983 6 N -0.135866 9 O -0.465034 10 C -0.014183 APT charges: 1 1 C 0.244055 2 C 1.063253 3 N -0.808689 4 C 1.410569 5 O -0.887652 6 N -0.697338 7 H 0.212339 8 H 0.232918 9 O -0.794493 10 C 0.043072 11 H 0.017909 12 H -0.007689 13 H 0.004406 14 H -0.032660 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211395 2 C 1.063253 3 N -0.575772 4 C 1.410569 5 O -0.887652 6 N -0.484999 9 O -0.794493 10 C 0.057699 Electronic spatial extent (au): = 892.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4335 Y= -2.3021 Z= 0.7921 Tot= 2.8253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0677 YY= -43.6244 ZZ= -45.2156 XY= -7.5836 XZ= -0.6705 YZ= -2.6859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4318 YY= 6.0115 ZZ= 4.4203 XY= -7.5836 XZ= -0.6705 YZ= -2.6859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7199 YYY= -6.3599 ZZZ= 1.0595 XYY= -17.9366 XXY= -5.4892 XXZ= 2.0854 XZZ= -0.4724 YZZ= 0.6797 YYZ= 1.5718 XYZ= 2.1255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4413 YYYY= -347.3406 ZZZZ= -78.2622 XXXY= -17.2100 XXXZ= -5.6647 YYYX= -17.0856 YYYZ= -16.1765 ZZZX= 2.2807 ZZZY= -2.1048 XXYY= -181.3172 XXZZ= -126.1885 YYZZ= -74.8179 XXYZ= -4.3305 YYXZ= 0.4073 ZZXY= 1.8872 N-N= 3.774760483069D+02 E-N=-1.728452630508D+03 KE= 4.146277422812D+02 Exact polarizability: 85.765 0.749 68.767 2.236 -1.811 47.523 Approx polarizability: 124.154 6.203 96.938 5.462 -3.679 70.903 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 -0.000548786 0.001179114 -0.000400825 2 6 0.000366553 -0.000156192 -0.000026434 3 7 0.000222806 -0.000005667 0.000031466 4 6 0.000341545 0.000604587 0.000072804 5 8 -0.001204143 -0.000036469 -0.000148731 6 7 0.002167804 -0.001066275 0.000698182 7 1 -0.000725750 0.000180981 -0.000184656 8 1 -0.000094018 -0.000054007 -0.000007164 9 8 -0.000247227 -0.000127809 0.000012920 10 6 -0.000770484 -0.000011519 0.000663357 11 1 0.000077454 -0.000136078 -0.000393007 12 1 0.000258382 -0.000043995 -0.000226497 13 1 0.000426129 -0.000018378 -0.000080259 14 1 -0.000270263 -0.000308293 -0.000011156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167804 RMS 0.000550309 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4637100157 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000028 0.000059 -0.000092 Rot= 1.000000 -0.000019 -0.000019 -0.000006 Ang= -0.00 deg. 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) = -416.170212661 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55433252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.79D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.96D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.57D-06 3.36D-04. 37 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.59D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.99D-11 5.43D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.68D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 264 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12619 -19.11336 -14.37695 -14.36180 -10.32476 Alpha occ. eigenvalues -- -10.30696 -10.25095 -10.18950 -1.09386 -1.06801 Alpha occ. eigenvalues -- -0.99551 -0.92376 -0.79516 -0.69532 -0.66603 Alpha occ. eigenvalues -- -0.62795 -0.54496 -0.52586 -0.51346 -0.47523 Alpha occ. eigenvalues -- -0.46427 -0.45102 -0.42406 -0.42047 -0.40510 Alpha occ. eigenvalues -- -0.39836 -0.31035 -0.30820 -0.28800 -0.28198 Alpha virt. eigenvalues -- -0.03252 -0.00878 0.00961 0.01661 0.02335 Alpha virt. eigenvalues -- 0.03127 0.04736 0.05068 0.05736 0.06159 Alpha virt. eigenvalues -- 0.06957 0.08592 0.09114 0.09373 0.10330 Alpha virt. eigenvalues -- 0.11588 0.12248 0.13630 0.14232 0.14387 Alpha virt. eigenvalues -- 0.15662 0.16495 0.17083 0.17916 0.19423 Alpha virt. eigenvalues -- 0.20046 0.20911 0.21359 0.22872 0.23702 Alpha virt. eigenvalues -- 0.24523 0.26016 0.26086 0.26500 0.27390 Alpha virt. eigenvalues -- 0.28794 0.29699 0.30591 0.31153 0.31413 Alpha virt. eigenvalues -- 0.31976 0.32455 0.33534 0.35846 0.38195 Alpha virt. eigenvalues -- 0.39874 0.40582 0.44016 0.45501 0.46104 Alpha virt. eigenvalues -- 0.48613 0.51416 0.52978 0.55623 0.55910 Alpha virt. eigenvalues -- 0.57472 0.59377 0.60905 0.61252 0.63257 Alpha virt. eigenvalues -- 0.63964 0.65232 0.66292 0.67331 0.69786 Alpha virt. eigenvalues -- 0.71318 0.72223 0.72245 0.75628 0.77421 Alpha virt. eigenvalues -- 0.79124 0.80838 0.83145 0.83868 0.84981 Alpha virt. eigenvalues -- 0.86413 0.91553 0.93151 0.95072 0.96203 Alpha virt. eigenvalues -- 1.00274 1.01772 1.02259 1.06647 1.07241 Alpha virt. eigenvalues -- 1.10599 1.10785 1.11390 1.12479 1.14807 Alpha virt. eigenvalues -- 1.15470 1.15745 1.19165 1.22094 1.23546 Alpha virt. eigenvalues -- 1.24639 1.27232 1.30397 1.31558 1.34575 Alpha virt. eigenvalues -- 1.36538 1.37967 1.40469 1.42469 1.45987 Alpha virt. eigenvalues -- 1.47560 1.50723 1.53888 1.59649 1.61842 Alpha virt. eigenvalues -- 1.65436 1.66879 1.71118 1.73167 1.74014 Alpha virt. eigenvalues -- 1.76823 1.81603 1.84245 1.85419 1.87493 Alpha virt. eigenvalues -- 1.89971 1.91865 1.93311 1.97155 1.99503 Alpha virt. eigenvalues -- 2.04103 2.09620 2.13583 2.17889 2.21250 Alpha virt. eigenvalues -- 2.23103 2.25566 2.27806 2.34586 2.37521 Alpha virt. eigenvalues -- 2.42127 2.44693 2.45644 2.55600 2.58788 Alpha virt. eigenvalues -- 2.61706 2.63304 2.65936 2.68301 2.72645 Alpha virt. eigenvalues -- 2.76374 2.79312 2.82922 2.85360 2.89218 Alpha virt. eigenvalues -- 2.91631 2.93864 3.06675 3.14714 3.22160 Alpha virt. eigenvalues -- 3.26093 3.26771 3.30942 3.32561 3.33225 Alpha virt. eigenvalues -- 3.39344 3.41903 3.43950 3.47508 3.49326 Alpha virt. eigenvalues -- 3.50861 3.52257 3.53338 3.57942 3.59059 Alpha virt. eigenvalues -- 3.63166 3.64142 3.66809 3.71277 3.75123 Alpha virt. eigenvalues -- 3.83135 3.89104 3.91921 3.99115 4.10326 Alpha virt. eigenvalues -- 4.21112 4.22896 4.26815 4.44039 4.85068 Alpha virt. eigenvalues -- 4.93296 4.93598 4.96528 4.98607 5.02188 Alpha virt. eigenvalues -- 5.02909 5.06325 5.08128 5.09533 5.12040 Alpha virt. eigenvalues -- 5.14668 5.28130 5.34893 5.38022 5.58151 Alpha virt. eigenvalues -- 5.65313 5.72490 6.08839 6.18985 6.81039 Alpha virt. eigenvalues -- 6.83432 6.84871 6.87304 7.06695 7.08398 Alpha virt. eigenvalues -- 7.22198 7.23190 7.28259 7.29836 23.89503 Alpha virt. eigenvalues -- 23.97678 24.02307 24.19549 35.58628 35.67978 Alpha virt. eigenvalues -- 50.02613 50.06868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350989 -0.116254 0.012875 -0.104157 0.020487 0.282280 2 C -0.116254 5.166342 0.341387 -0.035545 -0.003505 0.006957 3 N 0.012875 0.341387 6.411026 0.355464 -0.030624 -0.050368 4 C -0.104157 -0.035545 0.355464 4.535390 0.337866 0.435522 5 O 0.020487 -0.003505 -0.030624 0.337866 8.208320 -0.057253 6 N 0.282280 0.006957 -0.050368 0.435522 -0.057253 6.482245 7 H -0.065266 0.026656 0.003096 -0.041441 0.009454 0.395976 8 H 0.002133 -0.033369 0.381819 -0.039852 0.007244 0.009890 9 O 0.049613 0.308752 -0.051730 0.005295 0.000664 -0.000099 10 C 0.032990 0.040464 -0.012777 -0.022642 0.004107 -0.048663 11 H -0.018173 -0.013261 -0.000549 0.001485 0.000022 0.006466 12 H -0.053524 0.014816 -0.000487 -0.001720 0.000035 -0.003774 13 H -0.026135 -0.007006 0.000781 -0.002161 -0.000152 -0.001451 14 H 0.483244 -0.071233 0.007445 0.000561 0.001523 -0.069801 7 8 9 10 11 12 1 C -0.065266 0.002133 0.049613 0.032990 -0.018173 -0.053524 2 C 0.026656 -0.033369 0.308752 0.040464 -0.013261 0.014816 3 N 0.003096 0.381819 -0.051730 -0.012777 -0.000549 -0.000487 4 C -0.041441 -0.039852 0.005295 -0.022642 0.001485 -0.001720 5 O 0.009454 0.007244 0.000664 0.004107 0.000022 0.000035 6 N 0.395976 0.009890 -0.000099 -0.048663 0.006466 -0.003774 7 H 0.419543 0.000059 -0.000330 0.002324 -0.000168 0.001901 8 H 0.000059 0.394052 0.010318 0.003519 -0.000051 0.000037 9 O -0.000330 0.010318 8.186899 -0.040842 0.001390 -0.000173 10 C 0.002324 0.003519 -0.040842 5.292980 0.405184 0.414645 11 H -0.000168 -0.000051 0.001390 0.405184 0.514595 -0.025593 12 H 0.001901 0.000037 -0.000173 0.414645 -0.025593 0.567076 13 H 0.000201 -0.000104 0.000192 0.410721 -0.025055 -0.029538 14 H -0.003345 -0.000280 -0.005011 -0.050534 -0.002842 -0.006558 13 14 1 C -0.026135 0.483244 2 C -0.007006 -0.071233 3 N 0.000781 0.007445 4 C -0.002161 0.000561 5 O -0.000152 0.001523 6 N -0.001451 -0.069801 7 H 0.000201 -0.003345 8 H -0.000104 -0.000280 9 O 0.000192 -0.005011 10 C 0.410721 -0.050534 11 H -0.025055 -0.002842 12 H -0.029538 -0.006558 13 H 0.536555 0.006493 14 H 0.006493 0.592071 Mulliken charges: 1 1 C 0.148897 2 C 0.374798 3 N -0.367358 4 C 0.575935 5 O -0.498188 6 N -0.387928 7 H 0.251339 8 H 0.264586 9 O -0.464937 10 C -0.431476 11 H 0.156549 12 H 0.122857 13 H 0.136659 14 H 0.118268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267165 2 C 0.374798 3 N -0.102773 4 C 0.575935 5 O -0.498188 6 N -0.136589 9 O -0.464937 10 C -0.015411 APT charges: 1 1 C 0.244533 2 C 1.063730 3 N -0.808538 4 C 1.409223 5 O -0.887273 6 N -0.697175 7 H 0.212315 8 H 0.232989 9 O -0.794438 10 C 0.043133 11 H 0.017790 12 H -0.007242 13 H 0.003392 14 H -0.032441 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212092 2 C 1.063730 3 N -0.575549 4 C 1.409223 5 O -0.887273 6 N -0.484859 9 O -0.794438 10 C 0.057074 Electronic spatial extent (au): = 892.9371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4325 Y= -2.2943 Z= 0.7857 Tot= 2.8166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0765 YY= -43.6211 ZZ= -45.2150 XY= -7.5630 XZ= -0.7072 YZ= -2.6767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4390 YY= 6.0165 ZZ= 4.4225 XY= -7.5630 XZ= -0.7072 YZ= -2.6767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6963 YYY= -6.3710 ZZZ= 1.0765 XYY= -17.9564 XXY= -5.4403 XXZ= 1.9791 XZZ= -0.4366 YZZ= 0.6840 YYZ= 1.5512 XYZ= 2.1672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.8079 YYYY= -347.2470 ZZZZ= -78.2765 XXXY= -16.9841 XXXZ= -5.9344 YYYX= -17.0740 YYYZ= -16.1111 ZZZX= 2.3014 ZZZY= -2.1244 XXYY= -181.3520 XXZZ= -126.1177 YYZZ= -74.8226 XXYZ= -4.2342 YYXZ= 0.3658 ZZXY= 1.8461 N-N= 3.774637100157D+02 E-N=-1.728424834502D+03 KE= 4.146255829992D+02 Exact polarizability: 85.763 0.782 68.762 2.201 -1.809 47.541 Approx polarizability: 124.159 6.262 96.954 5.402 -3.685 70.933 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 -0.000423037 0.000557713 -0.000317170 2 6 0.000184147 -0.000053705 0.000018931 3 7 0.000003864 0.000024528 0.000000370 4 6 0.000071511 -0.000016776 0.000033329 5 8 -0.000163752 0.000016514 -0.000024859 6 7 0.000359469 -0.000168612 0.000131453 7 1 -0.000147517 0.000037976 -0.000031358 8 1 -0.000002480 -0.000000318 -0.000001446 9 8 -0.000104608 -0.000067549 -0.000008708 10 6 -0.000213917 0.000312848 -0.000780390 11 1 0.000243415 -0.000739857 0.000723899 12 1 0.000837028 0.000149183 0.000188341 13 1 -0.000686746 0.000076624 0.000134762 14 1 0.000042624 -0.000128569 -0.000067154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837028 RMS 0.000310048 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4686161771 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000028 -0.000059 0.000092 Rot= 1.000000 0.000019 0.000019 0.000006 Ang= 0.00 deg. 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) = -416.170212628 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55563699D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.73D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 7.78D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.26D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.68D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.93D-11 5.28D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.58D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12620 -19.11337 -14.37692 -14.36182 -10.32476 Alpha occ. eigenvalues -- -10.30696 -10.25092 -10.18952 -1.09386 -1.06803 Alpha occ. eigenvalues -- -0.99553 -0.92376 -0.79517 -0.69539 -0.66590 Alpha occ. eigenvalues -- -0.62790 -0.54509 -0.52592 -0.51364 -0.47496 Alpha occ. eigenvalues -- -0.46411 -0.45127 -0.42406 -0.42034 -0.40430 Alpha occ. eigenvalues -- -0.39925 -0.31036 -0.30818 -0.28795 -0.28203 Alpha virt. eigenvalues -- -0.03261 -0.00874 0.00962 0.01665 0.02328 Alpha virt. eigenvalues -- 0.03121 0.04739 0.05060 0.05734 0.06164 Alpha virt. eigenvalues -- 0.06957 0.08597 0.09121 0.09367 0.10332 Alpha virt. eigenvalues -- 0.11596 0.12233 0.13665 0.14257 0.14388 Alpha virt. eigenvalues -- 0.15647 0.16471 0.17095 0.17915 0.19442 Alpha virt. eigenvalues -- 0.20048 0.20913 0.21366 0.22866 0.23709 Alpha virt. eigenvalues -- 0.24496 0.26006 0.26090 0.26500 0.27398 Alpha virt. eigenvalues -- 0.28798 0.29707 0.30582 0.31152 0.31401 Alpha virt. eigenvalues -- 0.31983 0.32451 0.33539 0.35773 0.38252 Alpha virt. eigenvalues -- 0.39923 0.40588 0.43987 0.45527 0.46095 Alpha virt. eigenvalues -- 0.48539 0.51467 0.53001 0.55587 0.55896 Alpha virt. eigenvalues -- 0.57473 0.59424 0.60895 0.61274 0.63272 Alpha virt. eigenvalues -- 0.63944 0.65231 0.66290 0.67368 0.69779 Alpha virt. eigenvalues -- 0.71323 0.72160 0.72238 0.75629 0.77431 Alpha virt. eigenvalues -- 0.79134 0.80823 0.83166 0.83825 0.84978 Alpha virt. eigenvalues -- 0.86436 0.91553 0.93045 0.95099 0.96189 Alpha virt. eigenvalues -- 1.00316 1.01781 1.02265 1.06733 1.07167 Alpha virt. eigenvalues -- 1.10653 1.10806 1.11409 1.12475 1.14803 Alpha virt. eigenvalues -- 1.15488 1.15745 1.19139 1.22069 1.23557 Alpha virt. eigenvalues -- 1.24645 1.27215 1.30536 1.31495 1.34644 Alpha virt. eigenvalues -- 1.36553 1.37914 1.40439 1.42496 1.45876 Alpha virt. eigenvalues -- 1.47504 1.50683 1.53924 1.59666 1.61821 Alpha virt. eigenvalues -- 1.65437 1.66876 1.71236 1.73111 1.74025 Alpha virt. eigenvalues -- 1.76913 1.81567 1.84313 1.85513 1.87503 Alpha virt. eigenvalues -- 1.89973 1.91801 1.93371 1.97182 1.99556 Alpha virt. eigenvalues -- 2.04011 2.09648 2.13545 2.17870 2.21304 Alpha virt. eigenvalues -- 2.22907 2.25824 2.27919 2.34521 2.37019 Alpha virt. eigenvalues -- 2.41857 2.45405 2.45476 2.55576 2.58768 Alpha virt. eigenvalues -- 2.61786 2.63316 2.65804 2.68771 2.72504 Alpha virt. eigenvalues -- 2.76460 2.79297 2.82875 2.85355 2.89218 Alpha virt. eigenvalues -- 2.91560 2.93907 3.06668 3.14734 3.22221 Alpha virt. eigenvalues -- 3.26274 3.26718 3.30884 3.32564 3.33230 Alpha virt. eigenvalues -- 3.39287 3.41923 3.44061 3.47535 3.49326 Alpha virt. eigenvalues -- 3.50842 3.52204 3.53318 3.57815 3.59063 Alpha virt. eigenvalues -- 3.63123 3.64171 3.66826 3.71351 3.75157 Alpha virt. eigenvalues -- 3.83173 3.89098 3.91926 3.99141 4.10307 Alpha virt. eigenvalues -- 4.21082 4.22706 4.27108 4.43967 4.85026 Alpha virt. eigenvalues -- 4.93298 4.93583 4.96529 4.98630 5.02187 Alpha virt. eigenvalues -- 5.02900 5.06305 5.08134 5.09525 5.12047 Alpha virt. eigenvalues -- 5.14703 5.28175 5.34937 5.38041 5.58124 Alpha virt. eigenvalues -- 5.65295 5.72498 6.08847 6.18975 6.81041 Alpha virt. eigenvalues -- 6.83432 6.84875 6.87296 7.06704 7.08399 Alpha virt. eigenvalues -- 7.22196 7.23191 7.28271 7.29824 23.89530 Alpha virt. eigenvalues -- 23.97643 24.02322 24.19538 35.58625 35.67977 Alpha virt. eigenvalues -- 50.02615 50.06864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345561 -0.113858 0.012987 -0.104604 0.020499 0.283856 2 C -0.113858 5.165606 0.341177 -0.035526 -0.003436 0.006070 3 N 0.012987 0.341177 6.411317 0.355139 -0.030675 -0.050205 4 C -0.104604 -0.035526 0.355139 4.535973 0.337890 0.435450 5 O 0.020499 -0.003436 -0.030675 0.337890 8.208206 -0.057191 6 N 0.283856 0.006070 -0.050205 0.435450 -0.057191 6.482220 7 H -0.065198 0.026802 0.003063 -0.041488 0.009492 0.395967 8 H 0.002201 -0.033386 0.381802 -0.039842 0.007271 0.009868 9 O 0.049535 0.308821 -0.051833 0.005319 0.000661 -0.000029 10 C 0.036695 0.039075 -0.012759 -0.022629 0.004170 -0.049934 11 H -0.017145 -0.013776 -0.000546 0.001484 0.000021 0.006438 12 H -0.052532 0.014678 -0.000477 -0.001857 0.000033 -0.004235 13 H -0.026459 -0.006862 0.000734 -0.002046 -0.000155 -0.001106 14 H 0.482770 -0.070775 0.007366 0.000678 0.001515 -0.069611 7 8 9 10 11 12 1 C -0.065198 0.002201 0.049535 0.036695 -0.017145 -0.052532 2 C 0.026802 -0.033386 0.308821 0.039075 -0.013776 0.014678 3 N 0.003063 0.381802 -0.051833 -0.012759 -0.000546 -0.000477 4 C -0.041488 -0.039842 0.005319 -0.022629 0.001484 -0.001857 5 O 0.009492 0.007271 0.000661 0.004170 0.000021 0.000033 6 N 0.395967 0.009868 -0.000029 -0.049934 0.006438 -0.004235 7 H 0.419327 0.000059 -0.000330 0.002242 -0.000166 0.001891 8 H 0.000059 0.394044 0.010339 0.003510 -0.000051 0.000036 9 O -0.000330 0.010339 8.186479 -0.040609 0.001244 -0.000172 10 C 0.002242 0.003510 -0.040609 5.291792 0.404787 0.414754 11 H -0.000166 -0.000051 0.001244 0.404787 0.515013 -0.027251 12 H 0.001891 0.000036 -0.000172 0.414754 -0.027251 0.567496 13 H 0.000205 -0.000103 0.000146 0.409891 -0.023830 -0.029204 14 H -0.003352 -0.000278 -0.005061 -0.051103 -0.002729 -0.006581 13 14 1 C -0.026459 0.482770 2 C -0.006862 -0.070775 3 N 0.000734 0.007366 4 C -0.002046 0.000678 5 O -0.000155 0.001515 6 N -0.001106 -0.069611 7 H 0.000205 -0.003352 8 H -0.000103 -0.000278 9 O 0.000146 -0.005061 10 C 0.409891 -0.051103 11 H -0.023830 -0.002729 12 H -0.029204 -0.006581 13 H 0.535944 0.006552 14 H 0.006552 0.592656 Mulliken charges: 1 1 C 0.145693 2 C 0.375390 3 N -0.367088 4 C 0.576059 5 O -0.498300 6 N -0.387556 7 H 0.251486 8 H 0.264530 9 O -0.464510 10 C -0.429881 11 H 0.156508 12 H 0.123422 13 H 0.136294 14 H 0.117953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263646 2 C 0.375390 3 N -0.102558 4 C 0.576059 5 O -0.498300 6 N -0.136070 9 O -0.464510 10 C -0.013657 APT charges: 1 1 C 0.244431 2 C 1.063991 3 N -0.808648 4 C 1.408943 5 O -0.887288 6 N -0.697309 7 H 0.212439 8 H 0.233001 9 O -0.794176 10 C 0.043386 11 H 0.017112 12 H -0.007977 13 H 0.004589 14 H -0.032495 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211936 2 C 1.063991 3 N -0.575647 4 C 1.408943 5 O -0.887288 6 N -0.484870 9 O -0.794176 10 C 0.057111 Electronic spatial extent (au): = 892.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4366 Y= -2.2973 Z= 0.7928 Tot= 2.8231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0461 YY= -43.6278 ZZ= -45.2217 XY= -7.5928 XZ= -0.6657 YZ= -2.6860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4142 YY= 6.0041 ZZ= 4.4102 XY= -7.5928 XZ= -0.6657 YZ= -2.6860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8395 YYY= -6.2802 ZZZ= 1.0595 XYY= -17.8959 XXY= -5.6061 XXZ= 2.1209 XZZ= -0.4756 YZZ= 0.6893 YYZ= 1.5672 XYZ= 2.1261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4281 YYYY= -347.4762 ZZZZ= -78.2516 XXXY= -17.4789 XXXZ= -5.5980 YYYX= -17.0457 YYYZ= -16.1475 ZZZX= 2.2873 ZZZY= -2.1150 XXYY= -181.0118 XXZZ= -126.2567 YYZZ= -74.8161 XXYZ= -4.3613 YYXZ= 0.4069 ZZXY= 1.9040 N-N= 3.774686161771D+02 E-N=-1.728434739337D+03 KE= 4.146258791656D+02 Exact polarizability: 85.819 0.742 68.765 2.243 -1.817 47.515 Approx polarizability: 124.250 6.188 96.935 5.480 -3.692 70.888 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 0.000423208 -0.000557810 0.000317387 2 6 -0.000184660 0.000053966 -0.000017788 3 7 -0.000003978 -0.000024582 0.000001323 4 6 -0.000071746 0.000017061 -0.000032325 5 8 0.000163741 -0.000016450 0.000026530 6 7 -0.000360213 0.000167751 -0.000131259 7 1 0.000148053 -0.000037700 0.000030419 8 1 0.000002368 0.000000502 0.000004046 9 8 0.000104739 0.000067687 0.000009578 10 6 0.000228268 -0.000314005 0.000780769 11 1 -0.000254116 0.000737766 -0.000726870 12 1 -0.000840246 -0.000143954 -0.000194670 13 1 0.000686349 -0.000077612 -0.000133212 14 1 -0.000041768 0.000127379 0.000066071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840246 RMS 0.000310821 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4694057940 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000075 0.000112 0.000033 Rot= 1.000000 0.000005 0.000005 -0.000020 Ang= 0.00 deg. 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) = -416.170212600 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55881839D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.79D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.78D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.56D-06 3.24D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12616 -19.11339 -14.37693 -14.36184 -10.32478 Alpha occ. eigenvalues -- -10.30692 -10.25089 -10.18951 -1.09387 -1.06798 Alpha occ. eigenvalues -- -0.99557 -0.92381 -0.79514 -0.69530 -0.66602 Alpha occ. eigenvalues -- -0.62793 -0.54497 -0.52593 -0.51357 -0.47521 Alpha occ. eigenvalues -- -0.46409 -0.45125 -0.42394 -0.42028 -0.40474 Alpha occ. eigenvalues -- -0.39885 -0.31036 -0.30819 -0.28800 -0.28199 Alpha virt. eigenvalues -- -0.03256 -0.00876 0.00960 0.01668 0.02333 Alpha virt. eigenvalues -- 0.03124 0.04730 0.05057 0.05733 0.06172 Alpha virt. eigenvalues -- 0.06957 0.08594 0.09119 0.09369 0.10326 Alpha virt. eigenvalues -- 0.11592 0.12245 0.13650 0.14257 0.14390 Alpha virt. eigenvalues -- 0.15640 0.16472 0.17093 0.17926 0.19432 Alpha virt. eigenvalues -- 0.20027 0.20912 0.21370 0.22865 0.23691 Alpha virt. eigenvalues -- 0.24531 0.26014 0.26088 0.26505 0.27398 Alpha virt. eigenvalues -- 0.28804 0.29712 0.30586 0.31139 0.31411 Alpha virt. eigenvalues -- 0.31982 0.32454 0.33541 0.35797 0.38223 Alpha virt. eigenvalues -- 0.39911 0.40604 0.43963 0.45521 0.46098 Alpha virt. eigenvalues -- 0.48570 0.51419 0.52981 0.55603 0.55917 Alpha virt. eigenvalues -- 0.57463 0.59458 0.60886 0.61239 0.63273 Alpha virt. eigenvalues -- 0.63952 0.65247 0.66283 0.67341 0.69799 Alpha virt. eigenvalues -- 0.71307 0.72210 0.72247 0.75631 0.77429 Alpha virt. eigenvalues -- 0.79139 0.80838 0.83143 0.83847 0.84970 Alpha virt. eigenvalues -- 0.86426 0.91568 0.93083 0.95090 0.96199 Alpha virt. eigenvalues -- 1.00285 1.01788 1.02244 1.06712 1.07233 Alpha virt. eigenvalues -- 1.10613 1.10786 1.11376 1.12482 1.14800 Alpha virt. eigenvalues -- 1.15490 1.15750 1.19181 1.22069 1.23524 Alpha virt. eigenvalues -- 1.24641 1.27274 1.30450 1.31520 1.34605 Alpha virt. eigenvalues -- 1.36587 1.37897 1.40429 1.42403 1.45879 Alpha virt. eigenvalues -- 1.47568 1.50716 1.53905 1.59660 1.61825 Alpha virt. eigenvalues -- 1.65435 1.66876 1.71190 1.73126 1.74020 Alpha virt. eigenvalues -- 1.76878 1.81637 1.84341 1.85431 1.87566 Alpha virt. eigenvalues -- 1.89956 1.91860 1.93340 1.97085 1.99518 Alpha virt. eigenvalues -- 2.04067 2.09630 2.13543 2.17860 2.21274 Alpha virt. eigenvalues -- 2.23003 2.25719 2.27827 2.34622 2.37029 Alpha virt. eigenvalues -- 2.41875 2.45201 2.45687 2.55606 2.58778 Alpha virt. eigenvalues -- 2.61748 2.63295 2.65936 2.68525 2.72523 Alpha virt. eigenvalues -- 2.76422 2.79285 2.82875 2.85352 2.89239 Alpha virt. eigenvalues -- 2.91565 2.93887 3.06709 3.14616 3.22265 Alpha virt. eigenvalues -- 3.26219 3.26769 3.30939 3.32532 3.33234 Alpha virt. eigenvalues -- 3.39348 3.41913 3.43953 3.47569 3.49318 Alpha virt. eigenvalues -- 3.50870 3.52277 3.53309 3.57911 3.59066 Alpha virt. eigenvalues -- 3.63138 3.64161 3.66828 3.71325 3.75154 Alpha virt. eigenvalues -- 3.83167 3.89107 3.91938 3.99140 4.10319 Alpha virt. eigenvalues -- 4.21251 4.22579 4.26984 4.43967 4.85054 Alpha virt. eigenvalues -- 4.93299 4.93589 4.96531 4.98632 5.02185 Alpha virt. eigenvalues -- 5.02901 5.06315 5.08132 5.09526 5.12044 Alpha virt. eigenvalues -- 5.14704 5.28144 5.34913 5.38043 5.58145 Alpha virt. eigenvalues -- 5.65307 5.72495 6.08840 6.18978 6.81041 Alpha virt. eigenvalues -- 6.83431 6.84878 6.87300 7.06702 7.08398 Alpha virt. eigenvalues -- 7.22197 7.23188 7.28266 7.29832 23.89517 Alpha virt. eigenvalues -- 23.97656 24.02308 24.19550 35.58631 35.67982 Alpha virt. eigenvalues -- 50.02616 50.06868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349054 -0.114881 0.012817 -0.104878 0.020546 0.283093 2 C -0.114881 5.165900 0.341235 -0.035559 -0.003433 0.006322 3 N 0.012817 0.341235 6.411140 0.355449 -0.030676 -0.050260 4 C -0.104878 -0.035559 0.355449 4.536047 0.337685 0.435849 5 O 0.020546 -0.003433 -0.030676 0.337685 8.208246 -0.057215 6 N 0.283093 0.006322 -0.050260 0.435849 -0.057215 6.481603 7 H -0.065202 0.026719 0.003080 -0.041449 0.009469 0.395975 8 H 0.002103 -0.033295 0.381781 -0.039835 0.007253 0.009885 9 O 0.049713 0.308688 -0.051776 0.005322 0.000661 -0.000064 10 C 0.035071 0.040237 -0.012814 -0.022580 0.004153 -0.049448 11 H -0.017795 -0.013470 -0.000534 0.001479 0.000021 0.006470 12 H -0.053319 0.014941 -0.000499 -0.001760 0.000033 -0.003987 13 H -0.026437 -0.006525 0.000733 -0.002197 -0.000150 -0.001406 14 H 0.482603 -0.070702 0.007420 0.000545 0.001523 -0.069721 7 8 9 10 11 12 1 C -0.065202 0.002103 0.049713 0.035071 -0.017795 -0.053319 2 C 0.026719 -0.033295 0.308688 0.040237 -0.013470 0.014941 3 N 0.003080 0.381781 -0.051776 -0.012814 -0.000534 -0.000499 4 C -0.041449 -0.039835 0.005322 -0.022580 0.001479 -0.001760 5 O 0.009469 0.007253 0.000661 0.004153 0.000021 0.000033 6 N 0.395975 0.009885 -0.000064 -0.049448 0.006470 -0.003987 7 H 0.419474 0.000060 -0.000331 0.002234 -0.000168 0.001906 8 H 0.000060 0.394079 0.010329 0.003508 -0.000051 0.000036 9 O -0.000331 0.010329 8.186701 -0.040651 0.001289 -0.000175 10 C 0.002234 0.003508 -0.040651 5.290862 0.405361 0.414478 11 H -0.000168 -0.000051 0.001289 0.405361 0.515073 -0.026593 12 H 0.001906 0.000036 -0.000175 0.414478 -0.026593 0.567046 13 H 0.000208 -0.000102 0.000155 0.410231 -0.024954 -0.028513 14 H -0.003345 -0.000278 -0.005064 -0.050595 -0.002824 -0.006532 13 14 1 C -0.026437 0.482603 2 C -0.006525 -0.070702 3 N 0.000733 0.007420 4 C -0.002197 0.000545 5 O -0.000150 0.001523 6 N -0.001406 -0.069721 7 H 0.000208 -0.003345 8 H -0.000102 -0.000278 9 O 0.000155 -0.005064 10 C 0.410231 -0.050595 11 H -0.024954 -0.002824 12 H -0.028513 -0.006532 13 H 0.536088 0.006516 14 H 0.006516 0.592396 Mulliken charges: 1 1 C 0.147514 2 C 0.373821 3 N -0.367098 4 C 0.575881 5 O -0.498118 6 N -0.387095 7 H 0.251370 8 H 0.264527 9 O -0.464799 10 C -0.430046 11 H 0.156695 12 H 0.122938 13 H 0.136353 14 H 0.118058 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265572 2 C 0.373821 3 N -0.102571 4 C 0.575881 5 O -0.498118 6 N -0.135725 9 O -0.464799 10 C -0.014060 APT charges: 1 1 C 0.244563 2 C 1.063643 3 N -0.808560 4 C 1.409291 5 O -0.887302 6 N -0.697217 7 H 0.212390 8 H 0.232952 9 O -0.794304 10 C 0.043002 11 H 0.016987 12 H -0.007127 13 H 0.004278 14 H -0.032599 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211964 2 C 1.063643 3 N -0.575608 4 C 1.409291 5 O -0.887302 6 N -0.484827 9 O -0.794304 10 C 0.057141 Electronic spatial extent (au): = 892.9385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4351 Y= -2.2942 Z= 0.7901 Tot= 2.8190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0500 YY= -43.6386 ZZ= -45.2158 XY= -7.5817 XZ= -0.6907 YZ= -2.7038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4152 YY= 5.9962 ZZ= 4.4190 XY= -7.5817 XZ= -0.6907 YZ= -2.7038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7769 YYY= -6.3060 ZZZ= 1.0569 XYY= -17.9340 XXY= -5.5506 XXZ= 2.0257 XZZ= -0.4453 YZZ= 0.7039 YYZ= 1.6275 XYZ= 2.1125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5469 YYYY= -347.4121 ZZZZ= -78.2604 XXXY= -17.3235 XXXZ= -5.8443 YYYX= -17.0508 YYYZ= -16.2617 ZZZX= 2.2769 ZZZY= -2.1121 XXYY= -181.1562 XXZZ= -126.1464 YYZZ= -74.8709 XXYZ= -4.3315 YYXZ= 0.5020 ZZXY= 1.8968 N-N= 3.774694057940D+02 E-N=-1.728436497090D+03 KE= 4.146259899233D+02 Exact polarizability: 85.812 0.762 68.747 2.215 -1.839 47.527 Approx polarizability: 124.236 6.219 96.921 5.425 -3.742 70.911 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 0.000404592 0.000581637 0.000008564 2 6 0.000148227 -0.000036929 0.000034050 3 7 -0.000054365 0.000028798 -0.000015610 4 6 0.000066457 0.000122761 -0.000007105 5 8 -0.000092374 -0.000020666 -0.000005013 6 7 0.000052261 -0.000227458 0.000078220 7 1 -0.000062827 -0.000004111 -0.000024320 8 1 -0.000011557 -0.000000994 0.000000048 9 8 -0.000122417 -0.000101910 -0.000004654 10 6 0.000367951 0.000805509 0.000246374 11 1 -0.000133199 0.000192610 0.000540151 12 1 -0.000181314 -0.000217529 -0.000910166 13 1 -0.000273833 -0.001051291 0.000029252 14 1 -0.000107601 -0.000070427 0.000030208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051291 RMS 0.000306611 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4628964364 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000075 -0.000112 -0.000033 Rot= 1.000000 -0.000005 -0.000005 0.000020 Ang= -0.00 deg. 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) = -416.170212574 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55116356D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.73D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.94D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.62D-06 3.37D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.63D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12623 -19.11333 -14.37694 -14.36177 -10.32474 Alpha occ. eigenvalues -- -10.30700 -10.25099 -10.18951 -1.09385 -1.06805 Alpha occ. eigenvalues -- -0.99547 -0.92371 -0.79519 -0.69541 -0.66591 Alpha occ. eigenvalues -- -0.62792 -0.54508 -0.52584 -0.51353 -0.47499 Alpha occ. eigenvalues -- -0.46428 -0.45104 -0.42420 -0.42047 -0.40484 Alpha occ. eigenvalues -- -0.39863 -0.31034 -0.30819 -0.28796 -0.28201 Alpha virt. eigenvalues -- -0.03257 -0.00876 0.00963 0.01658 0.02330 Alpha virt. eigenvalues -- 0.03124 0.04746 0.05071 0.05737 0.06151 Alpha virt. eigenvalues -- 0.06958 0.08595 0.09116 0.09370 0.10335 Alpha virt. eigenvalues -- 0.11592 0.12235 0.13645 0.14233 0.14384 Alpha virt. eigenvalues -- 0.15668 0.16495 0.17085 0.17905 0.19431 Alpha virt. eigenvalues -- 0.20066 0.20911 0.21355 0.22874 0.23720 Alpha virt. eigenvalues -- 0.24488 0.26007 0.26089 0.26496 0.27389 Alpha virt. eigenvalues -- 0.28787 0.29694 0.30586 0.31164 0.31404 Alpha virt. eigenvalues -- 0.31977 0.32452 0.33532 0.35823 0.38224 Alpha virt. eigenvalues -- 0.39885 0.40566 0.44042 0.45508 0.46102 Alpha virt. eigenvalues -- 0.48580 0.51462 0.52997 0.55606 0.55890 Alpha virt. eigenvalues -- 0.57482 0.59343 0.60911 0.61287 0.63256 Alpha virt. eigenvalues -- 0.63957 0.65215 0.66299 0.67358 0.69765 Alpha virt. eigenvalues -- 0.71333 0.72177 0.72233 0.75625 0.77422 Alpha virt. eigenvalues -- 0.79119 0.80823 0.83171 0.83845 0.84988 Alpha virt. eigenvalues -- 0.86421 0.91536 0.93113 0.95081 0.96195 Alpha virt. eigenvalues -- 1.00306 1.01765 1.02279 1.06670 1.07175 Alpha virt. eigenvalues -- 1.10638 1.10802 1.11424 1.12472 1.14809 Alpha virt. eigenvalues -- 1.15471 1.15738 1.19123 1.22092 1.23578 Alpha virt. eigenvalues -- 1.24637 1.27172 1.30489 1.31534 1.34616 Alpha virt. eigenvalues -- 1.36514 1.37977 1.40483 1.42560 1.45988 Alpha virt. eigenvalues -- 1.47491 1.50690 1.53907 1.59656 1.61837 Alpha virt. eigenvalues -- 1.65438 1.66880 1.71164 1.73152 1.74015 Alpha virt. eigenvalues -- 1.76860 1.81532 1.84220 1.85500 1.87428 Alpha virt. eigenvalues -- 1.89989 1.91807 1.93341 1.97256 1.99540 Alpha virt. eigenvalues -- 2.04049 2.09639 2.13583 2.17899 2.21278 Alpha virt. eigenvalues -- 2.23003 2.25682 2.27895 2.34469 2.37511 Alpha virt. eigenvalues -- 2.42100 2.44858 2.45505 2.55568 2.58777 Alpha virt. eigenvalues -- 2.61740 2.63335 2.65786 2.68555 2.72625 Alpha virt. eigenvalues -- 2.76412 2.79325 2.82922 2.85364 2.89197 Alpha virt. eigenvalues -- 2.91625 2.93883 3.06633 3.14834 3.22120 Alpha virt. eigenvalues -- 3.26136 3.26723 3.30888 3.32592 3.33220 Alpha virt. eigenvalues -- 3.39287 3.41913 3.44057 3.47475 3.49333 Alpha virt. eigenvalues -- 3.50835 3.52183 3.53348 3.57845 3.59056 Alpha virt. eigenvalues -- 3.63149 3.64155 3.66808 3.71304 3.75127 Alpha virt. eigenvalues -- 3.83140 3.89095 3.91907 3.99116 4.10313 Alpha virt. eigenvalues -- 4.20950 4.23025 4.26930 4.44037 4.85039 Alpha virt. eigenvalues -- 4.93295 4.93592 4.96525 4.98605 5.02189 Alpha virt. eigenvalues -- 5.02908 5.06315 5.08130 5.09533 5.12043 Alpha virt. eigenvalues -- 5.14667 5.28162 5.34916 5.38020 5.58129 Alpha virt. eigenvalues -- 5.65301 5.72493 6.08846 6.18982 6.81039 Alpha virt. eigenvalues -- 6.83432 6.84868 6.87300 7.06697 7.08399 Alpha virt. eigenvalues -- 7.22197 7.23193 7.28264 7.29828 23.89517 Alpha virt. eigenvalues -- 23.97667 24.02321 24.19536 35.58623 35.67973 Alpha virt. eigenvalues -- 50.02611 50.06864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347580 -0.115263 0.013039 -0.103875 0.020439 0.283041 2 C -0.115263 5.166079 0.341327 -0.035519 -0.003507 0.006701 3 N 0.013039 0.341327 6.411207 0.355156 -0.030624 -0.050312 4 C -0.103875 -0.035519 0.355156 4.535312 0.338069 0.435119 5 O 0.020439 -0.003507 -0.030624 0.338069 8.208279 -0.057228 6 N 0.283041 0.006701 -0.050312 0.435119 -0.057228 6.482849 7 H -0.065263 0.026740 0.003079 -0.041480 0.009478 0.395970 8 H 0.002231 -0.033460 0.381839 -0.039858 0.007261 0.009872 9 O 0.049448 0.308870 -0.051787 0.005290 0.000664 -0.000066 10 C 0.034550 0.039309 -0.012721 -0.022678 0.004123 -0.049122 11 H -0.017502 -0.013591 -0.000561 0.001486 0.000021 0.006429 12 H -0.052738 0.014553 -0.000465 -0.001817 0.000035 -0.004023 13 H -0.026182 -0.007323 0.000781 -0.002006 -0.000158 -0.001147 14 H 0.483413 -0.071300 0.007391 0.000695 0.001515 -0.069690 7 8 9 10 11 12 1 C -0.065263 0.002231 0.049448 0.034550 -0.017502 -0.052738 2 C 0.026740 -0.033460 0.308870 0.039309 -0.013591 0.014553 3 N 0.003079 0.381839 -0.051787 -0.012721 -0.000561 -0.000465 4 C -0.041480 -0.039858 0.005290 -0.022678 0.001486 -0.001817 5 O 0.009478 0.007261 0.000664 0.004123 0.000021 0.000035 6 N 0.395970 0.009872 -0.000066 -0.049122 0.006429 -0.004023 7 H 0.419395 0.000059 -0.000330 0.002330 -0.000166 0.001886 8 H 0.000059 0.394016 0.010328 0.003521 -0.000051 0.000036 9 O -0.000330 0.010328 8.186680 -0.040796 0.001344 -0.000170 10 C 0.002330 0.003521 -0.040796 5.293925 0.404637 0.414919 11 H -0.000166 -0.000051 0.001344 0.404637 0.514514 -0.026241 12 H 0.001886 0.000036 -0.000170 0.414919 -0.026241 0.567531 13 H 0.000198 -0.000105 0.000183 0.410365 -0.023930 -0.030240 14 H -0.003352 -0.000280 -0.005009 -0.051054 -0.002747 -0.006607 13 14 1 C -0.026182 0.483413 2 C -0.007323 -0.071300 3 N 0.000781 0.007391 4 C -0.002006 0.000695 5 O -0.000158 0.001515 6 N -0.001147 -0.069690 7 H 0.000198 -0.003352 8 H -0.000105 -0.000280 9 O 0.000183 -0.005009 10 C 0.410365 -0.051054 11 H -0.023930 -0.002747 12 H -0.030240 -0.006607 13 H 0.536437 0.006530 14 H 0.006530 0.592331 Mulliken charges: 1 1 C 0.147081 2 C 0.376383 3 N -0.367351 4 C 0.576105 5 O -0.498369 6 N -0.388394 7 H 0.251455 8 H 0.264590 9 O -0.464650 10 C -0.431311 11 H 0.156357 12 H 0.123341 13 H 0.136598 14 H 0.118164 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265245 2 C 0.376383 3 N -0.102761 4 C 0.576105 5 O -0.498369 6 N -0.136939 9 O -0.464650 10 C -0.015014 APT charges: 1 1 C 0.244401 2 C 1.064078 3 N -0.808626 4 C 1.408874 5 O -0.887258 6 N -0.697261 7 H 0.212364 8 H 0.233038 9 O -0.794311 10 C 0.043517 11 H 0.017897 12 H -0.008089 13 H 0.003717 14 H -0.032340 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212061 2 C 1.064078 3 N -0.575588 4 C 1.408874 5 O -0.887258 6 N -0.484897 9 O -0.794311 10 C 0.057042 Electronic spatial extent (au): = 892.9664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4340 Y= -2.2974 Z= 0.7885 Tot= 2.8207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0725 YY= -43.6102 ZZ= -45.2211 XY= -7.5740 XZ= -0.6822 YZ= -2.6588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4379 YY= 6.0244 ZZ= 4.4135 XY= -7.5740 XZ= -0.6822 YZ= -2.6588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7590 YYY= -6.3455 ZZZ= 1.0795 XYY= -17.9184 XXY= -5.4953 XXZ= 2.0743 XZZ= -0.4670 YZZ= 0.6693 YYZ= 1.4904 XYZ= 2.1810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6871 YYYY= -347.3106 ZZZZ= -78.2691 XXXY= -17.1373 XXXZ= -5.6881 YYYX= -17.0691 YYYZ= -15.9958 ZZZX= 2.3124 ZZZY= -2.1278 XXYY= -181.2088 XXZZ= -126.2281 YYZZ= -74.7671 XXYZ= -4.2635 YYXZ= 0.2700 ZZXY= 1.8530 N-N= 3.774628964364D+02 E-N=-1.728423022878D+03 KE= 4.146254688874D+02 Exact polarizability: 85.770 0.762 68.780 2.229 -1.788 47.529 Approx polarizability: 124.172 6.231 96.969 5.457 -3.635 70.910 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 -0.000404899 -0.000581697 -0.000008153 2 6 -0.000149211 0.000036989 -0.000032979 3 7 0.000054372 -0.000028836 0.000017342 4 6 -0.000066687 -0.000122510 0.000007917 5 8 0.000092568 0.000020690 0.000006777 6 7 -0.000052113 0.000226971 -0.000078298 7 1 0.000063183 0.000003784 0.000023581 8 1 0.000011440 0.000001168 0.000002560 9 8 0.000122773 0.000102018 0.000005620 10 6 -0.000369946 -0.000814191 -0.000261221 11 1 0.000132392 -0.000194904 -0.000541552 12 1 0.000182677 0.000226081 0.000908951 13 1 0.000275465 0.001054919 -0.000019637 14 1 0.000107986 0.000069518 -0.000030909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054919 RMS 0.000308003 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4562209127 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000035 -0.000017 -0.000005 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= -0.00 deg. 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) = -416.170205870 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55698552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 5.02D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.10D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.64D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.79D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.63D-06 3.30D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.72D-08 1.68D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.99D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.67D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12567 -19.11398 -14.37710 -14.36167 -10.32488 Alpha occ. eigenvalues -- -10.30695 -10.25097 -10.18943 -1.09396 -1.06739 Alpha occ. eigenvalues -- -0.99577 -0.92371 -0.79514 -0.69558 -0.66572 Alpha occ. eigenvalues -- -0.62820 -0.54499 -0.52577 -0.51336 -0.47523 Alpha occ. eigenvalues -- -0.46388 -0.45134 -0.42430 -0.42008 -0.40437 Alpha occ. eigenvalues -- -0.39872 -0.31065 -0.30828 -0.28797 -0.28200 Alpha virt. eigenvalues -- -0.03279 -0.00879 0.00961 0.01666 0.02333 Alpha virt. eigenvalues -- 0.03124 0.04738 0.05062 0.05740 0.06166 Alpha virt. eigenvalues -- 0.06962 0.08599 0.09120 0.09365 0.10328 Alpha virt. eigenvalues -- 0.11598 0.12251 0.13647 0.14246 0.14387 Alpha virt. eigenvalues -- 0.15655 0.16492 0.17088 0.17915 0.19437 Alpha virt. eigenvalues -- 0.20050 0.20910 0.21358 0.22876 0.23701 Alpha virt. eigenvalues -- 0.24516 0.26006 0.26086 0.26495 0.27397 Alpha virt. eigenvalues -- 0.28805 0.29708 0.30586 0.31143 0.31413 Alpha virt. eigenvalues -- 0.31967 0.32448 0.33533 0.35820 0.38228 Alpha virt. eigenvalues -- 0.39891 0.40582 0.43997 0.45501 0.46108 Alpha virt. eigenvalues -- 0.48586 0.51464 0.52988 0.55557 0.55910 Alpha virt. eigenvalues -- 0.57464 0.59397 0.60915 0.61285 0.63254 Alpha virt. eigenvalues -- 0.63957 0.65256 0.66315 0.67344 0.69795 Alpha virt. eigenvalues -- 0.71302 0.72124 0.72215 0.75628 0.77437 Alpha virt. eigenvalues -- 0.79129 0.80845 0.83142 0.83863 0.84970 Alpha virt. eigenvalues -- 0.86432 0.91587 0.93104 0.95084 0.96182 Alpha virt. eigenvalues -- 1.00299 1.01783 1.02267 1.06685 1.07207 Alpha virt. eigenvalues -- 1.10623 1.10772 1.11400 1.12513 1.14768 Alpha virt. eigenvalues -- 1.15462 1.15749 1.19199 1.22094 1.23564 Alpha virt. eigenvalues -- 1.24641 1.27228 1.30462 1.31530 1.34620 Alpha virt. eigenvalues -- 1.36540 1.37940 1.40451 1.42472 1.45959 Alpha virt. eigenvalues -- 1.47548 1.50673 1.53905 1.59683 1.61787 Alpha virt. eigenvalues -- 1.65456 1.66837 1.71154 1.73125 1.74013 Alpha virt. eigenvalues -- 1.76862 1.81584 1.84248 1.85461 1.87486 Alpha virt. eigenvalues -- 1.89972 1.91853 1.93352 1.97176 1.99584 Alpha virt. eigenvalues -- 2.04050 2.09643 2.13554 2.17854 2.21281 Alpha virt. eigenvalues -- 2.22992 2.25699 2.27847 2.34578 2.37313 Alpha virt. eigenvalues -- 2.41949 2.45077 2.45567 2.55591 2.58743 Alpha virt. eigenvalues -- 2.61740 2.63317 2.65867 2.68534 2.72568 Alpha virt. eigenvalues -- 2.76403 2.79284 2.82874 2.85354 2.89264 Alpha virt. eigenvalues -- 2.91591 2.93900 3.06698 3.14747 3.22189 Alpha virt. eigenvalues -- 3.26185 3.26731 3.30851 3.32612 3.33209 Alpha virt. eigenvalues -- 3.39358 3.41917 3.44036 3.47499 3.49250 Alpha virt. eigenvalues -- 3.50783 3.52225 3.53301 3.57873 3.59093 Alpha virt. eigenvalues -- 3.63124 3.64124 3.66842 3.71302 3.75167 Alpha virt. eigenvalues -- 3.83218 3.89117 3.91896 3.99123 4.10313 Alpha virt. eigenvalues -- 4.21154 4.22820 4.27047 4.44083 4.85008 Alpha virt. eigenvalues -- 4.93310 4.93589 4.96520 4.98679 5.02162 Alpha virt. eigenvalues -- 5.02883 5.06211 5.08093 5.09578 5.12088 Alpha virt. eigenvalues -- 5.14707 5.28224 5.34831 5.38039 5.58037 Alpha virt. eigenvalues -- 5.65286 5.72484 6.08749 6.18940 6.81045 Alpha virt. eigenvalues -- 6.83410 6.84890 6.87264 7.06672 7.08387 Alpha virt. eigenvalues -- 7.22202 7.23182 7.28214 7.29851 23.89571 Alpha virt. eigenvalues -- 23.97649 24.02246 24.19480 35.58630 35.67953 Alpha virt. eigenvalues -- 50.02562 50.06886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348785 -0.115325 0.013091 -0.104302 0.020526 0.282871 2 C -0.115325 5.164775 0.341982 -0.035889 -0.003430 0.006057 3 N 0.013091 0.341982 6.410207 0.355294 -0.030583 -0.050754 4 C -0.104302 -0.035889 0.355294 4.536022 0.337099 0.435881 5 O 0.020526 -0.003430 -0.030583 0.337099 8.206825 -0.057263 6 N 0.282871 0.006057 -0.050754 0.435881 -0.057263 6.484058 7 H -0.065000 0.026677 0.003134 -0.041556 0.009531 0.395773 8 H 0.002169 -0.033336 0.381790 -0.039909 0.007286 0.009879 9 O 0.049253 0.310468 -0.051744 0.005254 0.000660 0.000003 10 C 0.034549 0.039956 -0.012716 -0.022397 0.004175 -0.049451 11 H -0.017722 -0.013444 -0.000559 0.001466 0.000021 0.006462 12 H -0.052813 0.014624 -0.000467 -0.001784 0.000034 -0.004046 13 H -0.026446 -0.006952 0.000755 -0.002074 -0.000155 -0.001219 14 H 0.482575 -0.071096 0.007428 0.000623 0.001522 -0.069701 7 8 9 10 11 12 1 C -0.065000 0.002169 0.049253 0.034549 -0.017722 -0.052813 2 C 0.026677 -0.033336 0.310468 0.039956 -0.013444 0.014624 3 N 0.003134 0.381790 -0.051744 -0.012716 -0.000559 -0.000467 4 C -0.041556 -0.039909 0.005254 -0.022397 0.001466 -0.001784 5 O 0.009531 0.007286 0.000660 0.004175 0.000021 0.000034 6 N 0.395773 0.009879 0.000003 -0.049451 0.006462 -0.004046 7 H 0.419670 0.000059 -0.000329 0.002262 -0.000167 0.001889 8 H 0.000059 0.393969 0.010278 0.003521 -0.000051 0.000036 9 O -0.000329 0.010278 8.187749 -0.040899 0.001301 -0.000157 10 C 0.002262 0.003521 -0.040899 5.292074 0.405064 0.414643 11 H -0.000167 -0.000051 0.001301 0.405064 0.514570 -0.026445 12 H 0.001889 0.000036 -0.000157 0.414643 -0.026445 0.567308 13 H 0.000203 -0.000103 0.000173 0.410376 -0.024402 -0.029386 14 H -0.003354 -0.000276 -0.005073 -0.050451 -0.002779 -0.006556 13 14 1 C -0.026446 0.482575 2 C -0.006952 -0.071096 3 N 0.000755 0.007428 4 C -0.002074 0.000623 5 O -0.000155 0.001522 6 N -0.001219 -0.069701 7 H 0.000203 -0.003354 8 H -0.000103 -0.000276 9 O 0.000173 -0.005073 10 C 0.410376 -0.050451 11 H -0.024402 -0.002779 12 H -0.029386 -0.006556 13 H 0.536278 0.006524 14 H 0.006524 0.592430 Mulliken charges: 1 1 C 0.147788 2 C 0.374932 3 N -0.366857 4 C 0.576271 5 O -0.496249 6 N -0.388550 7 H 0.251207 8 H 0.264687 9 O -0.466938 10 C -0.430707 11 H 0.156685 12 H 0.123119 13 H 0.136429 14 H 0.118183 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265972 2 C 0.374932 3 N -0.102170 4 C 0.576271 5 O -0.496249 6 N -0.137343 9 O -0.466938 10 C -0.014474 APT charges: 1 1 C 0.245031 2 C 1.060424 3 N -0.808143 4 C 1.411227 5 O -0.887838 6 N -0.697400 7 H 0.211934 8 H 0.233130 9 O -0.793480 10 C 0.043360 11 H 0.017561 12 H -0.007567 13 H 0.004005 14 H -0.032244 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212788 2 C 1.060424 3 N -0.575013 4 C 1.411227 5 O -0.887838 6 N -0.485466 9 O -0.793480 10 C 0.057359 Electronic spatial extent (au): = 892.9615 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3882 Y= -2.3111 Z= 0.7862 Tot= 2.8083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9983 YY= -43.6706 ZZ= -45.2178 XY= -7.6186 XZ= -0.6805 YZ= -2.6811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3694 YY= 5.9583 ZZ= 4.4111 XY= -7.6186 XZ= -0.6805 YZ= -2.6811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.4347 YYY= -6.4163 ZZZ= 1.0619 XYY= -18.0122 XXY= -5.5907 XXZ= 2.0323 XZZ= -0.4957 YZZ= 0.6716 YYZ= 1.5499 XYZ= 2.1455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.9380 YYYY= -347.7284 ZZZZ= -78.2549 XXXY= -17.3721 XXXZ= -5.7437 YYYX= -17.2367 YYYZ= -16.1149 ZZZX= 2.3117 ZZZY= -2.1241 XXYY= -181.1720 XXZZ= -126.1354 YYZZ= -74.8566 XXYZ= -4.3025 YYXZ= 0.3891 ZZXY= 1.8335 N-N= 3.774562209127D+02 E-N=-1.728408854521D+03 KE= 4.146236998740D+02 Exact polarizability: 85.785 0.786 68.777 2.219 -1.811 47.529 Approx polarizability: 124.240 6.282 96.963 5.436 -3.686 70.915 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 -0.000335769 -0.000284064 0.000079719 2 6 0.003623746 0.003430709 -0.000161312 3 7 -0.001140632 -0.000407724 -0.000088616 4 6 0.003936471 -0.000315576 0.000500677 5 8 -0.002936429 -0.000075879 -0.000316354 6 7 -0.000909685 0.000171342 -0.000188455 7 1 0.000167848 -0.000051489 0.000038794 8 1 0.000357618 0.000175848 0.000023290 9 8 -0.002891170 -0.002777864 0.000148963 10 6 0.000123674 0.000004488 -0.000049892 11 1 0.000002961 0.000031050 -0.000014597 12 1 -0.000058354 0.000007242 0.000042179 13 1 -0.000010333 0.000026097 -0.000002036 14 1 0.000070054 0.000065818 -0.000012360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936471 RMS 0.001276088 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4767985296 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000035 0.000017 0.000005 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. 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) = -416.170205783 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55291961D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.92D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 8.96D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.94D-01 7.87D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.95D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.56D-06 3.31D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.67D-08 1.54D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.93D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.34D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.36 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 -- -19.12672 -19.11275 -14.37676 -14.36194 -10.32464 Alpha occ. eigenvalues -- -10.30697 -10.25091 -10.18958 -1.09391 -1.06855 Alpha occ. eigenvalues -- -0.99523 -0.92380 -0.79519 -0.69513 -0.66621 Alpha occ. eigenvalues -- -0.62765 -0.54506 -0.52601 -0.51374 -0.47497 Alpha occ. eigenvalues -- -0.46457 -0.45089 -0.42385 -0.42067 -0.40508 Alpha occ. eigenvalues -- -0.39893 -0.31008 -0.30808 -0.28797 -0.28198 Alpha virt. eigenvalues -- -0.03234 -0.00873 0.00962 0.01660 0.02330 Alpha virt. eigenvalues -- 0.03125 0.04738 0.05066 0.05731 0.06157 Alpha virt. eigenvalues -- 0.06952 0.08591 0.09115 0.09374 0.10334 Alpha virt. eigenvalues -- 0.11586 0.12230 0.13648 0.14245 0.14388 Alpha virt. eigenvalues -- 0.15654 0.16475 0.17090 0.17916 0.19426 Alpha virt. eigenvalues -- 0.20044 0.20913 0.21367 0.22863 0.23710 Alpha virt. eigenvalues -- 0.24504 0.26015 0.26091 0.26505 0.27390 Alpha virt. eigenvalues -- 0.28787 0.29698 0.30587 0.31161 0.31403 Alpha virt. eigenvalues -- 0.31990 0.32460 0.33540 0.35800 0.38219 Alpha virt. eigenvalues -- 0.39904 0.40586 0.44007 0.45528 0.46093 Alpha virt. eigenvalues -- 0.48565 0.51418 0.52990 0.55653 0.55894 Alpha virt. eigenvalues -- 0.57481 0.59406 0.60884 0.61239 0.63275 Alpha virt. eigenvalues -- 0.63951 0.65206 0.66268 0.67355 0.69770 Alpha virt. eigenvalues -- 0.71335 0.72192 0.72343 0.75629 0.77416 Alpha virt. eigenvalues -- 0.79131 0.80816 0.83171 0.83829 0.84988 Alpha virt. eigenvalues -- 0.86415 0.91519 0.93093 0.95088 0.96212 Alpha virt. eigenvalues -- 1.00292 1.01771 1.02257 1.06696 1.07201 Alpha virt. eigenvalues -- 1.10633 1.10813 1.11400 1.12440 1.14843 Alpha virt. eigenvalues -- 1.15500 1.15740 1.19107 1.22069 1.23540 Alpha virt. eigenvalues -- 1.24646 1.27219 1.30475 1.31523 1.34603 Alpha virt. eigenvalues -- 1.36563 1.37942 1.40461 1.42471 1.45896 Alpha virt. eigenvalues -- 1.47504 1.50732 1.53907 1.59633 1.61875 Alpha virt. eigenvalues -- 1.65415 1.66921 1.71201 1.73152 1.74023 Alpha virt. eigenvalues -- 1.76873 1.81587 1.84310 1.85470 1.87509 Alpha virt. eigenvalues -- 1.89972 1.91812 1.93330 1.97162 1.99475 Alpha virt. eigenvalues -- 2.04068 2.09629 2.13576 2.17905 2.21274 Alpha virt. eigenvalues -- 2.23029 2.25704 2.27870 2.34557 2.37249 Alpha virt. eigenvalues -- 2.42047 2.44990 2.45526 2.55577 2.58815 Alpha virt. eigenvalues -- 2.61745 2.63308 2.65865 2.68535 2.72578 Alpha virt. eigenvalues -- 2.76433 2.79326 2.82923 2.85361 2.89172 Alpha virt. eigenvalues -- 2.91599 2.93874 3.06646 3.14701 3.22198 Alpha virt. eigenvalues -- 3.26174 3.26759 3.30975 3.32515 3.33242 Alpha virt. eigenvalues -- 3.39275 3.41910 3.43976 3.47544 3.49403 Alpha virt. eigenvalues -- 3.50916 3.52238 3.53356 3.57883 3.59029 Alpha virt. eigenvalues -- 3.63164 3.64189 3.66794 3.71331 3.75116 Alpha virt. eigenvalues -- 3.83092 3.89086 3.91951 3.99133 4.10326 Alpha virt. eigenvalues -- 4.21069 4.22783 4.26871 4.43914 4.85085 Alpha virt. eigenvalues -- 4.93283 4.93591 4.96536 4.98558 5.02213 Alpha virt. eigenvalues -- 5.02925 5.06419 5.08168 5.09480 5.12000 Alpha virt. eigenvalues -- 5.14664 5.28081 5.34998 5.38027 5.58239 Alpha virt. eigenvalues -- 5.65324 5.72504 6.08913 6.19037 6.81034 Alpha virt. eigenvalues -- 6.83454 6.84855 6.87335 7.06726 7.08411 Alpha virt. eigenvalues -- 7.22191 7.23211 7.28315 7.29809 23.89463 Alpha virt. eigenvalues -- 23.97674 24.02386 24.19613 35.58624 35.68003 Alpha virt. eigenvalues -- 50.02664 50.06853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347831 -0.114855 0.012784 -0.104470 0.020463 0.283254 2 C -0.114855 5.167336 0.340556 -0.035189 -0.003514 0.006990 3 N 0.012784 0.340556 6.412161 0.355299 -0.030717 -0.049828 4 C -0.104470 -0.035189 0.355299 4.535413 0.338641 0.435083 5 O 0.020463 -0.003514 -0.030717 0.338641 8.209709 -0.057182 6 N 0.283254 0.006990 -0.049828 0.435083 -0.057182 6.480406 7 H -0.065460 0.026779 0.003026 -0.041375 0.009415 0.396169 8 H 0.002168 -0.033423 0.381829 -0.039786 0.007229 0.009879 9 O 0.049878 0.307082 -0.051825 0.005361 0.000665 -0.000130 10 C 0.035134 0.039563 -0.012821 -0.022875 0.004102 -0.049136 11 H -0.017582 -0.013611 -0.000536 0.001499 0.000021 0.006439 12 H -0.053240 0.014871 -0.000498 -0.001793 0.000034 -0.003965 13 H -0.026136 -0.006914 0.000760 -0.002133 -0.000153 -0.001341 14 H 0.483451 -0.070917 0.007384 0.000616 0.001516 -0.069713 7 8 9 10 11 12 1 C -0.065460 0.002168 0.049878 0.035134 -0.017582 -0.053240 2 C 0.026779 -0.033423 0.307082 0.039563 -0.013611 0.014871 3 N 0.003026 0.381829 -0.051825 -0.012821 -0.000536 -0.000498 4 C -0.041375 -0.039786 0.005361 -0.022875 0.001499 -0.001793 5 O 0.009415 0.007229 0.000665 0.004102 0.000021 0.000034 6 N 0.396169 0.009879 -0.000130 -0.049136 0.006439 -0.003965 7 H 0.419202 0.000060 -0.000331 0.002302 -0.000167 0.001903 8 H 0.000060 0.394127 0.010380 0.003508 -0.000051 0.000037 9 O -0.000331 0.010380 8.185650 -0.040546 0.001333 -0.000188 10 C 0.002302 0.003508 -0.040546 5.292673 0.404938 0.414763 11 H -0.000167 -0.000051 0.001333 0.404938 0.515006 -0.026387 12 H 0.001903 0.000037 -0.000188 0.414763 -0.026387 0.567244 13 H 0.000203 -0.000104 0.000165 0.410233 -0.024479 -0.029354 14 H -0.003342 -0.000282 -0.005001 -0.051191 -0.002792 -0.006584 13 14 1 C -0.026136 0.483451 2 C -0.006914 -0.070917 3 N 0.000760 0.007384 4 C -0.002133 0.000616 5 O -0.000153 0.001516 6 N -0.001341 -0.069713 7 H 0.000203 -0.003342 8 H -0.000104 -0.000282 9 O 0.000165 -0.005001 10 C 0.410233 -0.051191 11 H -0.024479 -0.002792 12 H -0.029354 -0.006584 13 H 0.536207 0.006520 14 H 0.006520 0.592297 Mulliken charges: 1 1 C 0.146781 2 C 0.375245 3 N -0.367575 4 C 0.575708 5 O -0.500231 6 N -0.386924 7 H 0.251617 8 H 0.264431 9 O -0.462494 10 C -0.430647 11 H 0.156369 12 H 0.123157 13 H 0.136525 14 H 0.118037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264818 2 C 0.375245 3 N -0.103144 4 C 0.575708 5 O -0.500231 6 N -0.135307 9 O -0.462494 10 C -0.014596 APT charges: 1 1 C 0.243926 2 C 1.067314 3 N -0.809049 4 C 1.406941 5 O -0.886722 6 N -0.697079 7 H 0.212820 8 H 0.232861 9 O -0.795139 10 C 0.043201 11 H 0.017317 12 H -0.007666 13 H 0.003967 14 H -0.032694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211233 2 C 1.067314 3 N -0.576188 4 C 1.406941 5 O -0.886722 6 N -0.484259 9 O -0.795139 10 C 0.056820 Electronic spatial extent (au): = 892.9427 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4810 Y= -2.2804 Z= 0.7923 Tot= 2.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1240 YY= -43.5780 ZZ= -45.2189 XY= -7.5371 XZ= -0.6924 YZ= -2.6815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4837 YY= 6.0623 ZZ= 4.4214 XY= -7.5371 XZ= -0.6924 YZ= -2.6815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.1018 YYY= -6.2356 ZZZ= 1.0739 XYY= -17.8396 XXY= -5.4552 XXZ= 2.0677 XZZ= -0.4165 YZZ= 0.7015 YYZ= 1.5684 XYZ= 2.1479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.2929 YYYY= -346.9911 ZZZZ= -78.2725 XXXY= -17.0898 XXXZ= -5.7887 YYYX= -16.8844 YYYZ= -16.1436 ZZZX= 2.2768 ZZZY= -2.1150 XXYY= -181.1917 XXZZ= -126.2390 YYZZ= -74.7817 XXYZ= -4.2926 YYXZ= 0.3833 ZZXY= 1.9161 N-N= 3.774767985296D+02 E-N=-1.728452352657D+03 KE= 4.146281148264D+02 Exact polarizability: 85.796 0.738 68.749 2.225 -1.815 47.527 Approx polarizability: 124.167 6.168 96.926 5.446 -3.691 70.904 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 0.000336909 0.000279818 -0.000079426 2 6 -0.003677611 -0.003486219 0.000165919 3 7 0.001132966 0.000414764 0.000087815 4 6 -0.003895223 0.000322006 -0.000496216 5 8 0.002888313 0.000072623 0.000313334 6 7 0.000913514 -0.000178774 0.000189997 7 1 -0.000167289 0.000051613 -0.000039692 8 1 -0.000356892 -0.000177677 -0.000020151 9 8 0.002953496 0.002835705 -0.000150782 10 6 -0.000123870 -0.000004217 0.000048411 11 1 -0.000003029 -0.000030795 0.000012960 12 1 0.000058361 -0.000007068 -0.000044632 13 1 0.000009651 -0.000024905 0.000000718 14 1 -0.000069296 -0.000066875 0.000011744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895223 RMS 0.001284075 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5135831662 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000023 0.000004 -0.000002 Rot= 1.000000 -0.000001 0.000002 0.000002 Ang= -0.00 deg. 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) = -416.170204798 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55399538D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.33D+01 4.95D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.62D+01 8.93D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.91D-01 7.60D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.41D-03 8.09D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.55D-06 3.59D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.67D-08 1.57D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.91D-11 5.16D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.56D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.32 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 -- -19.12625 -19.11370 -14.37633 -14.36131 -10.32452 Alpha occ. eigenvalues -- -10.30666 -10.25058 -10.18927 -1.09447 -1.06949 Alpha occ. eigenvalues -- -0.99568 -0.92308 -0.79479 -0.69492 -0.66532 Alpha occ. eigenvalues -- -0.62754 -0.54475 -0.52520 -0.51324 -0.47499 Alpha occ. eigenvalues -- -0.46460 -0.45164 -0.42437 -0.42046 -0.40485 Alpha occ. eigenvalues -- -0.39867 -0.31089 -0.30838 -0.28779 -0.28205 Alpha virt. eigenvalues -- -0.03200 -0.00853 0.00973 0.01675 0.02341 Alpha virt. eigenvalues -- 0.03162 0.04755 0.05070 0.05740 0.06168 Alpha virt. eigenvalues -- 0.06964 0.08608 0.09121 0.09371 0.10336 Alpha virt. eigenvalues -- 0.11595 0.12246 0.13658 0.14268 0.14395 Alpha virt. eigenvalues -- 0.15664 0.16488 0.17095 0.17926 0.19445 Alpha virt. eigenvalues -- 0.20057 0.20925 0.21374 0.22890 0.23716 Alpha virt. eigenvalues -- 0.24514 0.25997 0.26087 0.26502 0.27401 Alpha virt. eigenvalues -- 0.28795 0.29713 0.30584 0.31156 0.31407 Alpha virt. eigenvalues -- 0.31969 0.32446 0.33520 0.35806 0.38224 Alpha virt. eigenvalues -- 0.39926 0.40588 0.44018 0.45564 0.46128 Alpha virt. eigenvalues -- 0.48656 0.51471 0.53014 0.55653 0.55925 Alpha virt. eigenvalues -- 0.57494 0.59430 0.60928 0.61288 0.63280 Alpha virt. eigenvalues -- 0.63980 0.65256 0.66340 0.67371 0.69821 Alpha virt. eigenvalues -- 0.71347 0.72227 0.72293 0.75648 0.77475 Alpha virt. eigenvalues -- 0.79131 0.80850 0.83163 0.83846 0.85002 Alpha virt. eigenvalues -- 0.86450 0.91589 0.93119 0.95115 0.96231 Alpha virt. eigenvalues -- 1.00320 1.01776 1.02284 1.06698 1.07203 Alpha virt. eigenvalues -- 1.10633 1.10764 1.11360 1.12438 1.14767 Alpha virt. eigenvalues -- 1.15455 1.15741 1.19116 1.22060 1.23568 Alpha virt. eigenvalues -- 1.24664 1.27232 1.30437 1.31513 1.34632 Alpha virt. eigenvalues -- 1.36583 1.37933 1.40509 1.42507 1.45992 Alpha virt. eigenvalues -- 1.47593 1.50761 1.53955 1.59697 1.61868 Alpha virt. eigenvalues -- 1.65469 1.66868 1.71198 1.73183 1.74046 Alpha virt. eigenvalues -- 1.76913 1.81615 1.84322 1.85489 1.87548 Alpha virt. eigenvalues -- 1.90014 1.91900 1.93402 1.97211 1.99631 Alpha virt. eigenvalues -- 2.04096 2.09648 2.13620 2.17929 2.21333 Alpha virt. eigenvalues -- 2.23054 2.25742 2.27913 2.34588 2.37335 Alpha virt. eigenvalues -- 2.42036 2.45011 2.45599 2.55672 2.58872 Alpha virt. eigenvalues -- 2.61746 2.63358 2.65883 2.68543 2.72604 Alpha virt. eigenvalues -- 2.76420 2.79308 2.82863 2.85369 2.89260 Alpha virt. eigenvalues -- 2.91587 2.93892 3.06671 3.14727 3.22241 Alpha virt. eigenvalues -- 3.26250 3.26719 3.30872 3.32573 3.33287 Alpha virt. eigenvalues -- 3.39277 3.41935 3.44058 3.47520 3.49280 Alpha virt. eigenvalues -- 3.50786 3.52249 3.53329 3.57891 3.59093 Alpha virt. eigenvalues -- 3.63161 3.64200 3.66830 3.71285 3.75152 Alpha virt. eigenvalues -- 3.83324 3.89133 3.92003 3.99153 4.10433 Alpha virt. eigenvalues -- 4.21113 4.22816 4.26936 4.43990 4.85085 Alpha virt. eigenvalues -- 4.93365 4.93650 4.96509 4.98668 5.02178 Alpha virt. eigenvalues -- 5.02924 5.06242 5.08166 5.09585 5.12101 Alpha virt. eigenvalues -- 5.14738 5.28161 5.35041 5.38024 5.58053 Alpha virt. eigenvalues -- 5.65330 5.72567 6.09247 6.19327 6.81042 Alpha virt. eigenvalues -- 6.83435 6.84891 6.87303 7.06781 7.08447 Alpha virt. eigenvalues -- 7.22177 7.23190 7.28346 7.29895 23.89584 Alpha virt. eigenvalues -- 23.97762 24.02513 24.19740 35.58643 35.67982 Alpha virt. eigenvalues -- 50.02769 50.07001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343056 -0.112953 0.012448 -0.104350 0.020702 0.283384 2 C -0.112953 5.164944 0.341408 -0.035538 -0.003556 0.006597 3 N 0.012448 0.341408 6.413471 0.355976 -0.030716 -0.051083 4 C -0.104350 -0.035538 0.355976 4.535076 0.336922 0.435972 5 O 0.020702 -0.003556 -0.030716 0.336922 8.207044 -0.057460 6 N 0.283384 0.006597 -0.051083 0.435972 -0.057460 6.484433 7 H -0.065183 0.026773 0.003086 -0.041662 0.009569 0.395860 8 H 0.002187 -0.033335 0.381666 -0.039996 0.007289 0.009960 9 O 0.049648 0.307723 -0.051984 0.005303 0.000658 -0.000110 10 C 0.037246 0.039662 -0.012911 -0.022421 0.004150 -0.049636 11 H -0.017681 -0.013573 -0.000544 0.001471 0.000021 0.006474 12 H -0.053123 0.014817 -0.000497 -0.001797 0.000034 -0.003990 13 H -0.026409 -0.006951 0.000784 -0.002073 -0.000154 -0.001292 14 H 0.483137 -0.071059 0.007471 0.000651 0.001526 -0.069871 7 8 9 10 11 12 1 C -0.065183 0.002187 0.049648 0.037246 -0.017681 -0.053123 2 C 0.026773 -0.033335 0.307723 0.039662 -0.013573 0.014817 3 N 0.003086 0.381666 -0.051984 -0.012911 -0.000544 -0.000497 4 C -0.041662 -0.039996 0.005303 -0.022421 0.001471 -0.001797 5 O 0.009569 0.007289 0.000658 0.004150 0.000021 0.000034 6 N 0.395860 0.009960 -0.000110 -0.049636 0.006474 -0.003990 7 H 0.419904 0.000056 -0.000330 0.002298 -0.000167 0.001899 8 H 0.000056 0.394736 0.010368 0.003487 -0.000051 0.000037 9 O -0.000330 0.010368 8.186298 -0.040648 0.001323 -0.000184 10 C 0.002298 0.003487 -0.040648 5.290344 0.405016 0.414751 11 H -0.000167 -0.000051 0.001323 0.405016 0.515100 -0.026423 12 H 0.001899 0.000037 -0.000184 0.414751 -0.026423 0.567366 13 H 0.000200 -0.000104 0.000175 0.410388 -0.024481 -0.029372 14 H -0.003367 -0.000281 -0.004974 -0.050901 -0.002782 -0.006577 13 14 1 C -0.026409 0.483137 2 C -0.006951 -0.071059 3 N 0.000784 0.007471 4 C -0.002073 0.000651 5 O -0.000154 0.001526 6 N -0.001292 -0.069871 7 H 0.000200 -0.003367 8 H -0.000104 -0.000281 9 O 0.000175 -0.004974 10 C 0.410388 -0.050901 11 H -0.024481 -0.002782 12 H -0.029372 -0.006577 13 H 0.536388 0.006532 14 H 0.006532 0.592737 Mulliken charges: 1 1 C 0.147891 2 C 0.375040 3 N -0.368575 4 C 0.576467 5 O -0.496028 6 N -0.389237 7 H 0.251064 8 H 0.263982 9 O -0.463264 10 C -0.430826 11 H 0.156298 12 H 0.123059 13 H 0.136368 14 H 0.117760 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265651 2 C 0.375040 3 N -0.104593 4 C 0.576467 5 O -0.496028 6 N -0.138173 9 O -0.463264 10 C -0.015100 APT charges: 1 1 C 0.244524 2 C 1.066813 3 N -0.809779 4 C 1.412054 5 O -0.888197 6 N -0.697636 7 H 0.211678 8 H 0.231974 9 O -0.795171 10 C 0.043227 11 H 0.017215 12 H -0.007732 13 H 0.003889 14 H -0.032859 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211664 2 C 1.066813 3 N -0.577805 4 C 1.412054 5 O -0.888197 6 N -0.485958 9 O -0.795171 10 C 0.056599 Electronic spatial extent (au): = 892.7908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4175 Y= -2.2829 Z= 0.7863 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9663 YY= -43.6333 ZZ= -45.2193 XY= -7.5374 XZ= -0.6816 YZ= -2.6738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3600 YY= 5.9730 ZZ= 4.3870 XY= -7.5374 XZ= -0.6816 YZ= -2.6738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.5060 YYY= -6.2534 ZZZ= 1.0586 XYY= -17.8970 XXY= -5.4880 XXZ= 2.0426 XZZ= -0.4763 YZZ= 0.7058 YYZ= 1.5602 XYZ= 2.1414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.7167 YYYY= -347.4019 ZZZZ= -78.2845 XXXY= -17.0315 XXXZ= -5.7210 YYYX= -16.8843 YYYZ= -16.0990 ZZZX= 2.3088 ZZZY= -2.1036 XXYY= -181.0836 XXZZ= -126.1009 YYZZ= -74.8288 XXYZ= -4.2964 YYXZ= 0.3988 ZZXY= 1.9156 N-N= 3.775135831662D+02 E-N=-1.728538786993D+03 KE= 4.146380258773D+02 Exact polarizability: 85.680 0.739 68.739 2.214 -1.813 47.527 Approx polarizability: 123.946 6.172 96.879 5.421 -3.686 70.908 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 0.000073611 0.000154826 0.000052483 2 6 -0.003177046 -0.002878364 0.000119061 3 7 -0.000227971 0.000209329 -0.000064072 4 6 0.005417294 0.000158981 0.000587380 5 8 -0.004024574 -0.000246823 -0.000407864 6 7 -0.000905264 0.000309358 -0.000237181 7 1 0.000232499 -0.000049195 0.000063235 8 1 0.000047770 0.000041376 0.000001730 9 8 0.002505734 0.002338717 -0.000115260 10 6 -0.000018605 0.000016379 0.000034018 11 1 0.000007677 -0.000031578 -0.000000938 12 1 0.000033745 -0.000004067 -0.000027592 13 1 -0.000002970 -0.000013164 0.000005938 14 1 0.000038099 -0.000005774 -0.000010938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417294 RMS 0.001358139 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4194802853 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000023 -0.000004 0.000002 Rot= 1.000000 0.000001 -0.000002 -0.000002 Ang= 0.00 deg. 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) = -416.170205019 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55594047D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.40D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.68D+01 9.13D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.96D-01 7.91D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.45D-03 7.31D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.64D-06 2.98D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.72D-08 1.65D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 2.01D-11 5.60D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.71D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.67D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.41 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 -- -19.12613 -19.11303 -14.37753 -14.36230 -10.32500 Alpha occ. eigenvalues -- -10.30726 -10.25129 -10.18974 -1.09328 -1.06656 Alpha occ. eigenvalues -- -0.99532 -0.92443 -0.79553 -0.69580 -0.66661 Alpha occ. eigenvalues -- -0.62832 -0.54530 -0.52658 -0.51386 -0.47521 Alpha occ. eigenvalues -- -0.46378 -0.45065 -0.42377 -0.42030 -0.40458 Alpha occ. eigenvalues -- -0.39899 -0.30982 -0.30798 -0.28816 -0.28195 Alpha virt. eigenvalues -- -0.03312 -0.00898 0.00950 0.01651 0.02322 Alpha virt. eigenvalues -- 0.03086 0.04720 0.05058 0.05730 0.06155 Alpha virt. eigenvalues -- 0.06951 0.08582 0.09114 0.09369 0.10326 Alpha virt. eigenvalues -- 0.11589 0.12234 0.13637 0.14222 0.14380 Alpha virt. eigenvalues -- 0.15645 0.16479 0.17083 0.17905 0.19419 Alpha virt. eigenvalues -- 0.20037 0.20899 0.21351 0.22849 0.23695 Alpha virt. eigenvalues -- 0.24506 0.26020 0.26094 0.26499 0.27387 Alpha virt. eigenvalues -- 0.28797 0.29693 0.30588 0.31149 0.31408 Alpha virt. eigenvalues -- 0.31989 0.32461 0.33553 0.35814 0.38222 Alpha virt. eigenvalues -- 0.39869 0.40580 0.43984 0.45466 0.46073 Alpha virt. eigenvalues -- 0.48492 0.51412 0.52964 0.55557 0.55880 Alpha virt. eigenvalues -- 0.57450 0.59372 0.60871 0.61237 0.63248 Alpha virt. eigenvalues -- 0.63928 0.65205 0.66244 0.67328 0.69745 Alpha virt. eigenvalues -- 0.71293 0.72162 0.72188 0.75608 0.77378 Alpha virt. eigenvalues -- 0.79129 0.80812 0.83150 0.83846 0.84957 Alpha virt. eigenvalues -- 0.86398 0.91517 0.93078 0.95057 0.96162 Alpha virt. eigenvalues -- 1.00270 1.01778 1.02240 1.06684 1.07205 Alpha virt. eigenvalues -- 1.10619 1.10827 1.11439 1.12517 1.14843 Alpha virt. eigenvalues -- 1.15506 1.15749 1.19190 1.22105 1.23535 Alpha virt. eigenvalues -- 1.24623 1.27215 1.30501 1.31540 1.34591 Alpha virt. eigenvalues -- 1.36520 1.37949 1.40403 1.42435 1.45862 Alpha virt. eigenvalues -- 1.47459 1.50644 1.53857 1.59619 1.61795 Alpha virt. eigenvalues -- 1.65404 1.66887 1.71157 1.73095 1.73990 Alpha virt. eigenvalues -- 1.76823 1.81555 1.84236 1.85442 1.87446 Alpha virt. eigenvalues -- 1.89930 1.91766 1.93280 1.97127 1.99428 Alpha virt. eigenvalues -- 2.04021 2.09623 2.13509 2.17830 2.21222 Alpha virt. eigenvalues -- 2.22967 2.25661 2.27805 2.34548 2.37227 Alpha virt. eigenvalues -- 2.41961 2.45055 2.45494 2.55499 2.58681 Alpha virt. eigenvalues -- 2.61741 2.63268 2.65849 2.68526 2.72543 Alpha virt. eigenvalues -- 2.76414 2.79302 2.82933 2.85347 2.89175 Alpha virt. eigenvalues -- 2.91601 2.93884 3.06674 3.14723 3.22145 Alpha virt. eigenvalues -- 3.26111 3.26768 3.30954 3.32551 3.33166 Alpha virt. eigenvalues -- 3.39355 3.41892 3.43951 3.47522 3.49369 Alpha virt. eigenvalues -- 3.50917 3.52211 3.53329 3.57864 3.59030 Alpha virt. eigenvalues -- 3.63127 3.64115 3.66810 3.71345 3.75130 Alpha virt. eigenvalues -- 3.82985 3.89070 3.91848 3.99104 4.10203 Alpha virt. eigenvalues -- 4.21111 4.22787 4.26981 4.44006 4.85009 Alpha virt. eigenvalues -- 4.93228 4.93530 4.96547 4.98569 5.02196 Alpha virt. eigenvalues -- 5.02885 5.06386 5.08097 5.09474 5.11987 Alpha virt. eigenvalues -- 5.14633 5.28144 5.34787 5.38040 5.58223 Alpha virt. eigenvalues -- 5.65280 5.72421 6.08435 6.18630 6.81038 Alpha virt. eigenvalues -- 6.83428 6.84855 6.87297 7.06618 7.08350 Alpha virt. eigenvalues -- 7.22222 7.23197 7.28184 7.29765 23.89450 Alpha virt. eigenvalues -- 23.97558 24.02126 24.19349 35.58611 35.67973 Alpha virt. eigenvalues -- 50.02462 50.06734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353539 -0.117206 0.013418 -0.104414 0.020288 0.282747 2 C -0.117206 5.167112 0.341140 -0.035538 -0.003388 0.006441 3 N 0.013418 0.341140 6.408900 0.354623 -0.030585 -0.049502 4 C -0.104414 -0.035538 0.354623 4.536385 0.338806 0.434983 5 O 0.020288 -0.003388 -0.030585 0.338806 8.209497 -0.056988 6 N 0.282747 0.006441 -0.049502 0.434983 -0.056988 6.480040 7 H -0.065277 0.026685 0.003074 -0.041270 0.009378 0.396081 8 H 0.002149 -0.033421 0.381951 -0.039699 0.007226 0.009799 9 O 0.049491 0.309831 -0.051583 0.005309 0.000667 -0.000016 10 C 0.032429 0.039865 -0.012625 -0.022856 0.004126 -0.048948 11 H -0.017623 -0.013483 -0.000551 0.001495 0.000021 0.006427 12 H -0.052928 0.014678 -0.000467 -0.001780 0.000034 -0.004022 13 H -0.026175 -0.006915 0.000731 -0.002134 -0.000153 -0.001268 14 H 0.482888 -0.070954 0.007340 0.000589 0.001513 -0.069542 7 8 9 10 11 12 1 C -0.065277 0.002149 0.049491 0.032429 -0.017623 -0.052928 2 C 0.026685 -0.033421 0.309831 0.039865 -0.013483 0.014678 3 N 0.003074 0.381951 -0.051583 -0.012625 -0.000551 -0.000467 4 C -0.041270 -0.039699 0.005309 -0.022856 0.001495 -0.001780 5 O 0.009378 0.007226 0.000667 0.004126 0.000021 0.000034 6 N 0.396081 0.009799 -0.000016 -0.048948 0.006427 -0.004022 7 H 0.418968 0.000062 -0.000330 0.002267 -0.000167 0.001893 8 H 0.000062 0.393363 0.010290 0.003542 -0.000051 0.000036 9 O -0.000330 0.010290 8.187096 -0.040797 0.001311 -0.000160 10 C 0.002267 0.003542 -0.040797 5.294408 0.404987 0.414654 11 H -0.000167 -0.000051 0.001311 0.404987 0.514475 -0.026410 12 H 0.001893 0.000036 -0.000160 0.414654 -0.026410 0.567185 13 H 0.000206 -0.000103 0.000163 0.410221 -0.024399 -0.029368 14 H -0.003330 -0.000277 -0.005099 -0.050741 -0.002789 -0.006562 13 14 1 C -0.026175 0.482888 2 C -0.006915 -0.070954 3 N 0.000731 0.007340 4 C -0.002134 0.000589 5 O -0.000153 0.001513 6 N -0.001268 -0.069542 7 H 0.000206 -0.003330 8 H -0.000103 -0.000277 9 O 0.000163 -0.005099 10 C 0.410221 -0.050741 11 H -0.024399 -0.002789 12 H -0.029368 -0.006562 13 H 0.536097 0.006513 14 H 0.006513 0.591991 Mulliken charges: 1 1 C 0.146675 2 C 0.375152 3 N -0.365864 4 C 0.575501 5 O -0.500443 6 N -0.386231 7 H 0.251760 8 H 0.265133 9 O -0.466173 10 C -0.430530 11 H 0.156757 12 H 0.123217 13 H 0.136586 14 H 0.118461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265136 2 C 0.375152 3 N -0.100730 4 C 0.575501 5 O -0.500443 6 N -0.134472 9 O -0.466173 10 C -0.013971 APT charges: 1 1 C 0.244438 2 C 1.060921 3 N -0.807408 4 C 1.406110 5 O -0.886358 6 N -0.696843 7 H 0.213075 8 H 0.234011 9 O -0.793447 10 C 0.043334 11 H 0.017664 12 H -0.007501 13 H 0.004083 14 H -0.032079 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212359 2 C 1.060921 3 N -0.573396 4 C 1.406110 5 O -0.886358 6 N -0.483768 9 O -0.793447 10 C 0.057579 Electronic spatial extent (au): = 893.1133 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4516 Y= -2.3087 Z= 0.7922 Tot= 2.8398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1558 YY= -43.6154 ZZ= -45.2174 XY= -7.6182 XZ= -0.6913 YZ= -2.6889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4930 YY= 6.0475 ZZ= 4.4455 XY= -7.6182 XZ= -0.6913 YZ= -2.6889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0298 YYY= -6.3986 ZZZ= 1.0772 XYY= -17.9548 XXY= -5.5580 XXZ= 2.0574 XZZ= -0.4359 YZZ= 0.6673 YYZ= 1.5581 XYZ= 2.1520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.5120 YYYY= -347.3178 ZZZZ= -78.2429 XXXY= -17.4301 XXXZ= -5.8113 YYYX= -17.2368 YYYZ= -16.1596 ZZZX= 2.2797 ZZZY= -2.1355 XXYY= -181.2800 XXZZ= -126.2735 YYZZ= -74.8095 XXYZ= -4.2987 YYXZ= 0.3737 ZZXY= 1.8342 N-N= 3.774194802853D+02 E-N=-1.728322512802D+03 KE= 4.146138027856D+02 Exact polarizability: 85.902 0.785 68.788 2.230 -1.814 47.528 Approx polarizability: 124.462 6.278 97.010 5.462 -3.691 70.911 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 -0.000072075 -0.000156847 -0.000052725 2 6 0.003141105 0.002842843 -0.000115952 3 7 0.000226994 -0.000206013 0.000065024 4 6 -0.005343804 -0.000151126 -0.000579790 5 8 0.003940394 0.000241911 0.000401193 6 7 0.000909283 -0.000317747 0.000238870 7 1 -0.000231705 0.000049278 -0.000064107 8 1 -0.000047997 -0.000040774 0.000000785 9 8 -0.002464274 -0.002300456 0.000114449 10 6 0.000018484 -0.000016160 -0.000035488 11 1 -0.000007739 0.000031844 -0.000000679 12 1 -0.000033761 0.000004219 0.000025172 13 1 0.000002259 0.000014374 -0.000007255 14 1 -0.000037164 0.000004654 0.000010503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005343804 RMS 0.001337974 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4221577433 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000031 -0.000007 0.000129 Rot= 1.000000 0.000012 0.000008 -0.000001 Ang= 0.00 deg. 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) = -416.170167703 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55260885D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.38D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.84D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.27D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.96D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.53D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12617 -19.11342 -14.37695 -14.36192 -10.32481 Alpha occ. eigenvalues -- -10.30698 -10.25189 -10.18960 -1.09389 -1.06803 Alpha occ. eigenvalues -- -0.99558 -0.92379 -0.79492 -0.69533 -0.66598 Alpha occ. eigenvalues -- -0.62754 -0.54466 -0.52590 -0.51329 -0.47483 Alpha occ. eigenvalues -- -0.46421 -0.45114 -0.42412 -0.42046 -0.40481 Alpha occ. eigenvalues -- -0.39820 -0.31039 -0.30820 -0.28793 -0.28203 Alpha virt. eigenvalues -- -0.03289 -0.00868 0.00960 0.01648 0.02321 Alpha virt. eigenvalues -- 0.03122 0.04736 0.05061 0.05732 0.06160 Alpha virt. eigenvalues -- 0.06953 0.08585 0.09113 0.09367 0.10315 Alpha virt. eigenvalues -- 0.11592 0.12231 0.13643 0.14248 0.14374 Alpha virt. eigenvalues -- 0.15626 0.16487 0.17066 0.17888 0.19432 Alpha virt. eigenvalues -- 0.20049 0.20906 0.21340 0.22819 0.23694 Alpha virt. eigenvalues -- 0.24506 0.26004 0.26088 0.26499 0.27386 Alpha virt. eigenvalues -- 0.28790 0.29694 0.30587 0.31146 0.31404 Alpha virt. eigenvalues -- 0.31983 0.32452 0.33527 0.35813 0.38214 Alpha virt. eigenvalues -- 0.39879 0.40586 0.43998 0.45512 0.46087 Alpha virt. eigenvalues -- 0.48571 0.51427 0.52986 0.55583 0.55881 Alpha virt. eigenvalues -- 0.57464 0.59369 0.60896 0.61246 0.63243 Alpha virt. eigenvalues -- 0.63895 0.65216 0.66221 0.67270 0.69747 Alpha virt. eigenvalues -- 0.71306 0.72190 0.72205 0.75612 0.77420 Alpha virt. eigenvalues -- 0.79122 0.80811 0.83147 0.83837 0.84973 Alpha virt. eigenvalues -- 0.86456 0.91522 0.93081 0.95068 0.96203 Alpha virt. eigenvalues -- 1.00315 1.01761 1.02270 1.06706 1.07204 Alpha virt. eigenvalues -- 1.10637 1.10795 1.11397 1.12471 1.14799 Alpha virt. eigenvalues -- 1.15482 1.15743 1.19158 1.22059 1.23547 Alpha virt. eigenvalues -- 1.24627 1.27238 1.30452 1.31533 1.34601 Alpha virt. eigenvalues -- 1.36560 1.37940 1.40427 1.42451 1.45924 Alpha virt. eigenvalues -- 1.47528 1.50710 1.53915 1.59614 1.61817 Alpha virt. eigenvalues -- 1.65437 1.66879 1.71176 1.73136 1.73995 Alpha virt. eigenvalues -- 1.76865 1.81497 1.84186 1.85412 1.87487 Alpha virt. eigenvalues -- 1.89945 1.91822 1.93281 1.97095 1.99491 Alpha virt. eigenvalues -- 2.03922 2.09508 2.13246 2.17476 2.21156 Alpha virt. eigenvalues -- 2.22888 2.25555 2.27709 2.34511 2.37180 Alpha virt. eigenvalues -- 2.41915 2.44761 2.45310 2.55571 2.58776 Alpha virt. eigenvalues -- 2.61686 2.63313 2.65757 2.68509 2.72604 Alpha virt. eigenvalues -- 2.76366 2.79253 2.82778 2.85306 2.89212 Alpha virt. eigenvalues -- 2.91510 2.93880 3.06621 3.14770 3.22212 Alpha virt. eigenvalues -- 3.26133 3.26722 3.30896 3.32557 3.33259 Alpha virt. eigenvalues -- 3.39323 3.41914 3.44018 3.47553 3.49296 Alpha virt. eigenvalues -- 3.50830 3.52316 3.53389 3.57879 3.59059 Alpha virt. eigenvalues -- 3.63251 3.64127 3.66794 3.71324 3.75006 Alpha virt. eigenvalues -- 3.83130 3.89090 3.91916 3.99021 4.10292 Alpha virt. eigenvalues -- 4.20758 4.22763 4.26123 4.43936 4.85030 Alpha virt. eigenvalues -- 4.93299 4.93583 4.96519 4.98520 5.02188 Alpha virt. eigenvalues -- 5.02894 5.06312 5.08129 5.09532 5.12005 Alpha virt. eigenvalues -- 5.14672 5.28160 5.34921 5.38026 5.58128 Alpha virt. eigenvalues -- 5.65303 5.72493 6.08839 6.18984 6.81035 Alpha virt. eigenvalues -- 6.83422 6.84873 6.87294 7.06698 7.08391 Alpha virt. eigenvalues -- 7.22196 7.23189 7.28261 7.29827 23.88865 Alpha virt. eigenvalues -- 23.97577 24.02282 24.19358 35.58618 35.67980 Alpha virt. eigenvalues -- 50.02613 50.06863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356237 -0.116662 0.012992 -0.105254 0.020464 0.282543 2 C -0.116662 5.166644 0.341218 -0.035125 -0.003481 0.006516 3 N 0.012992 0.341218 6.411190 0.355308 -0.030660 -0.050234 4 C -0.105254 -0.035125 0.355308 4.535877 0.337842 0.435507 5 O 0.020464 -0.003481 -0.030660 0.337842 8.208160 -0.057138 6 N 0.282543 0.006516 -0.050234 0.435507 -0.057138 6.481880 7 H -0.065245 0.026742 0.003076 -0.041436 0.009474 0.395977 8 H 0.002190 -0.033381 0.381797 -0.039846 0.007261 0.009875 9 O 0.049048 0.308955 -0.051786 0.005309 0.000662 -0.000037 10 C 0.033562 0.040244 -0.012866 -0.022491 0.004148 -0.048968 11 H -0.017637 -0.013455 -0.000555 0.001478 0.000021 0.006436 12 H -0.053201 0.014754 -0.000485 -0.001776 0.000034 -0.003968 13 H -0.026220 -0.007000 0.000778 -0.002112 -0.000154 -0.001287 14 H 0.483067 -0.071725 0.007574 0.000478 0.001519 -0.070349 7 8 9 10 11 12 1 C -0.065245 0.002190 0.049048 0.033562 -0.017637 -0.053201 2 C 0.026742 -0.033381 0.308955 0.040244 -0.013455 0.014754 3 N 0.003076 0.381797 -0.051786 -0.012866 -0.000555 -0.000485 4 C -0.041436 -0.039846 0.005309 -0.022491 0.001478 -0.001776 5 O 0.009474 0.007261 0.000662 0.004148 0.000021 0.000034 6 N 0.395977 0.009875 -0.000037 -0.048968 0.006436 -0.003968 7 H 0.419349 0.000060 -0.000329 0.002294 -0.000166 0.001899 8 H 0.000060 0.394026 0.010333 0.003510 -0.000051 0.000036 9 O -0.000329 0.010333 8.186756 -0.040553 0.001311 -0.000169 10 C 0.002294 0.003510 -0.040553 5.293077 0.404998 0.414837 11 H -0.000166 -0.000051 0.001311 0.404998 0.514686 -0.026409 12 H 0.001899 0.000036 -0.000169 0.414837 -0.026409 0.567186 13 H 0.000199 -0.000104 0.000161 0.410089 -0.024459 -0.029382 14 H -0.003371 -0.000283 -0.005041 -0.051165 -0.002823 -0.006590 13 14 1 C -0.026220 0.483067 2 C -0.007000 -0.071725 3 N 0.000778 0.007574 4 C -0.002112 0.000478 5 O -0.000154 0.001519 6 N -0.001287 -0.070349 7 H 0.000199 -0.003371 8 H -0.000104 -0.000283 9 O 0.000161 -0.005041 10 C 0.410089 -0.051165 11 H -0.024459 -0.002823 12 H -0.029382 -0.006590 13 H 0.536476 0.006514 14 H 0.006514 0.593132 Mulliken charges: 1 1 C 0.144116 2 C 0.375757 3 N -0.367347 4 C 0.576240 5 O -0.498152 6 N -0.386754 7 H 0.251478 8 H 0.264576 9 O -0.464620 10 C -0.430715 11 H 0.156623 12 H 0.123235 13 H 0.136500 14 H 0.119063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263179 2 C 0.375757 3 N -0.102771 4 C 0.576240 5 O -0.498152 6 N -0.135276 9 O -0.464620 10 C -0.014357 APT charges: 1 1 C 0.248253 2 C 1.063421 3 N -0.808330 4 C 1.408935 5 O -0.887363 6 N -0.698163 7 H 0.212513 8 H 0.233026 9 O -0.793942 10 C 0.042589 11 H 0.017624 12 H -0.007365 13 H 0.003766 14 H -0.034964 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.213289 2 C 1.063421 3 N -0.575304 4 C 1.408935 5 O -0.887363 6 N -0.485650 9 O -0.793942 10 C 0.056614 Electronic spatial extent (au): = 893.0616 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4313 Y= -2.2975 Z= 0.7844 Tot= 2.8182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0619 YY= -43.6267 ZZ= -45.2297 XY= -7.5783 XZ= -0.6926 YZ= -2.6790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4225 YY= 6.0128 ZZ= 4.4097 XY= -7.5783 XZ= -0.6926 YZ= -2.6790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7444 YYY= -6.3183 ZZZ= 1.0330 XYY= -17.9327 XXY= -5.5305 XXZ= 2.0311 XZZ= -0.4698 YZZ= 0.6915 YYZ= 1.5435 XYZ= 2.1517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.5947 YYYY= -347.3486 ZZZZ= -78.4779 XXXY= -17.2459 XXXZ= -5.8357 YYYX= -17.0509 YYYZ= -16.0950 ZZZX= 2.2510 ZZZY= -2.1003 XXYY= -181.1660 XXZZ= -126.2383 YYZZ= -74.8664 XXYZ= -4.2865 YYXZ= 0.3615 ZZXY= 1.8822 N-N= 3.774221577433D+02 E-N=-1.728331662810D+03 KE= 4.146128448381D+02 Exact polarizability: 85.852 0.753 68.782 2.284 -1.834 47.714 Approx polarizability: 124.315 6.223 96.982 5.538 -3.720 71.202 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 0.001426972 -0.000514724 0.005756335 2 6 0.000040081 -0.000006661 0.000074840 3 7 -0.000048758 -0.000022181 0.000007546 4 6 -0.000042649 0.000089038 -0.000016065 5 8 0.000019311 -0.000013502 0.000014818 6 7 0.000112638 0.000035415 -0.000032797 7 1 0.000029364 -0.000013075 -0.000004726 8 1 -0.000004328 0.000007045 0.000008381 9 8 -0.000006492 -0.000011043 -0.000016800 10 6 -0.000261432 0.000159667 -0.000582729 11 1 0.000091644 0.000077022 0.000013569 12 1 0.000002497 -0.000221238 0.000043858 13 1 0.000156795 -0.000038858 0.000558235 14 1 -0.001515643 0.000473094 -0.005824466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824466 RMS 0.001316164 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5110191821 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000031 0.000007 -0.000129 Rot= 1.000000 -0.000012 -0.000008 0.000001 Ang= -0.00 deg. 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) = -416.170165227 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55739543D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.35D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.90D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.35D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12621 -19.11331 -14.37692 -14.36170 -10.32471 Alpha occ. eigenvalues -- -10.30694 -10.24998 -10.18941 -1.09383 -1.06801 Alpha occ. eigenvalues -- -0.99547 -0.92374 -0.79542 -0.69539 -0.66595 Alpha occ. eigenvalues -- -0.62833 -0.54541 -0.52587 -0.51380 -0.47535 Alpha occ. eigenvalues -- -0.46416 -0.45115 -0.42399 -0.42032 -0.40463 Alpha occ. eigenvalues -- -0.39945 -0.31032 -0.30817 -0.28803 -0.28198 Alpha virt. eigenvalues -- -0.03225 -0.00884 0.00963 0.01677 0.02342 Alpha virt. eigenvalues -- 0.03126 0.04740 0.05067 0.05738 0.06163 Alpha virt. eigenvalues -- 0.06962 0.08604 0.09122 0.09373 0.10346 Alpha virt. eigenvalues -- 0.11593 0.12250 0.13652 0.14242 0.14400 Alpha virt. eigenvalues -- 0.15681 0.16479 0.17110 0.17944 0.19432 Alpha virt. eigenvalues -- 0.20045 0.20916 0.21385 0.22921 0.23719 Alpha virt. eigenvalues -- 0.24515 0.26018 0.26089 0.26502 0.27402 Alpha virt. eigenvalues -- 0.28802 0.29712 0.30586 0.31158 0.31410 Alpha virt. eigenvalues -- 0.31976 0.32453 0.33546 0.35807 0.38233 Alpha virt. eigenvalues -- 0.39918 0.40582 0.44006 0.45517 0.46113 Alpha virt. eigenvalues -- 0.48578 0.51454 0.52993 0.55625 0.55923 Alpha virt. eigenvalues -- 0.57480 0.59430 0.60903 0.61278 0.63278 Alpha virt. eigenvalues -- 0.64011 0.65247 0.66356 0.67445 0.69825 Alpha virt. eigenvalues -- 0.71336 0.72218 0.72260 0.75645 0.77432 Alpha virt. eigenvalues -- 0.79137 0.80851 0.83167 0.83855 0.84985 Alpha virt. eigenvalues -- 0.86391 0.91583 0.93115 0.95105 0.96189 Alpha virt. eigenvalues -- 1.00276 1.01793 1.02254 1.06675 1.07204 Alpha virt. eigenvalues -- 1.10620 1.10792 1.11401 1.12484 1.14811 Alpha virt. eigenvalues -- 1.15478 1.15746 1.19148 1.22104 1.23555 Alpha virt. eigenvalues -- 1.24661 1.27209 1.30485 1.31520 1.34621 Alpha virt. eigenvalues -- 1.36543 1.37941 1.40485 1.42492 1.45931 Alpha virt. eigenvalues -- 1.47523 1.50695 1.53896 1.59701 1.61845 Alpha virt. eigenvalues -- 1.65435 1.66876 1.71179 1.73142 1.74040 Alpha virt. eigenvalues -- 1.76869 1.81670 1.84362 1.85523 1.87508 Alpha virt. eigenvalues -- 1.89999 1.91843 1.93399 1.97243 1.99564 Alpha virt. eigenvalues -- 2.04192 2.09759 2.13877 2.18242 2.21404 Alpha virt. eigenvalues -- 2.23143 2.25860 2.28025 2.34624 2.37387 Alpha virt. eigenvalues -- 2.42089 2.45311 2.45813 2.55604 2.58779 Alpha virt. eigenvalues -- 2.61806 2.63313 2.65984 2.68562 2.72536 Alpha virt. eigenvalues -- 2.76456 2.79353 2.83000 2.85405 2.89220 Alpha virt. eigenvalues -- 2.91690 2.93891 3.06726 3.14676 3.22168 Alpha virt. eigenvalues -- 3.26236 3.26774 3.30932 3.32568 3.33195 Alpha virt. eigenvalues -- 3.39306 3.41912 3.43994 3.47488 3.49354 Alpha virt. eigenvalues -- 3.50873 3.52142 3.53264 3.57874 3.59063 Alpha virt. eigenvalues -- 3.63035 3.64189 3.66841 3.71306 3.75274 Alpha virt. eigenvalues -- 3.83173 3.89112 3.91923 3.99235 4.10339 Alpha virt. eigenvalues -- 4.21363 4.22878 4.27889 4.44076 4.85063 Alpha virt. eigenvalues -- 4.93294 4.93597 4.96537 4.98721 5.02186 Alpha virt. eigenvalues -- 5.02914 5.06318 5.08132 5.09526 5.12083 Alpha virt. eigenvalues -- 5.14700 5.28145 5.34908 5.38037 5.58146 Alpha virt. eigenvalues -- 5.65305 5.72495 6.08847 6.18976 6.81045 Alpha virt. eigenvalues -- 6.83441 6.84873 6.87305 7.06701 7.08407 Alpha virt. eigenvalues -- 7.22197 7.23192 7.28269 7.29833 23.90163 Alpha virt. eigenvalues -- 23.97758 24.02352 24.19740 35.58635 35.67974 Alpha virt. eigenvalues -- 50.02614 50.06868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340110 -0.113407 0.012866 -0.103505 0.020521 0.283588 2 C -0.113407 5.165265 0.341352 -0.035935 -0.003461 0.006515 3 N 0.012866 0.341352 6.411150 0.355297 -0.030638 -0.050342 4 C -0.103505 -0.035935 0.355297 4.535489 0.337910 0.435469 5 O 0.020521 -0.003461 -0.030638 0.337910 8.208360 -0.057303 6 N 0.283588 0.006515 -0.050342 0.435469 -0.057303 6.482551 7 H -0.065217 0.026716 0.003083 -0.041492 0.009473 0.395969 8 H 0.002147 -0.033376 0.381825 -0.039848 0.007254 0.009882 9 O 0.050109 0.308619 -0.051777 0.005304 0.000663 -0.000091 10 C 0.036207 0.039260 -0.012669 -0.022785 0.004130 -0.049622 11 H -0.017674 -0.013599 -0.000539 0.001487 0.000021 0.006465 12 H -0.052849 0.014739 -0.000479 -0.001800 0.000034 -0.004043 13 H -0.026358 -0.006864 0.000736 -0.002096 -0.000154 -0.001274 14 H 0.482833 -0.070218 0.007232 0.000771 0.001519 -0.069037 7 8 9 10 11 12 1 C -0.065217 0.002147 0.050109 0.036207 -0.017674 -0.052849 2 C 0.026716 -0.033376 0.308619 0.039260 -0.013599 0.014739 3 N 0.003083 0.381825 -0.051777 -0.012669 -0.000539 -0.000479 4 C -0.041492 -0.039848 0.005304 -0.022785 0.001487 -0.001800 5 O 0.009473 0.007254 0.000663 0.004130 0.000021 0.000034 6 N 0.395969 0.009882 -0.000091 -0.049622 0.006465 -0.004043 7 H 0.419518 0.000058 -0.000331 0.002270 -0.000168 0.001892 8 H 0.000058 0.394068 0.010324 0.003518 -0.000051 0.000036 9 O -0.000331 0.010324 8.186618 -0.040900 0.001323 -0.000176 10 C 0.002270 0.003518 -0.040900 5.291609 0.405007 0.414566 11 H -0.000168 -0.000051 0.001323 0.405007 0.514886 -0.026422 12 H 0.001892 0.000036 -0.000176 0.414566 -0.026422 0.567362 13 H 0.000207 -0.000103 0.000177 0.410518 -0.024422 -0.029357 14 H -0.003323 -0.000275 -0.005036 -0.050427 -0.002746 -0.006547 13 14 1 C -0.026358 0.482833 2 C -0.006864 -0.070218 3 N 0.000736 0.007232 4 C -0.002096 0.000771 5 O -0.000154 0.001519 6 N -0.001274 -0.069037 7 H 0.000207 -0.003323 8 H -0.000103 -0.000275 9 O 0.000177 -0.005036 10 C 0.410518 -0.050427 11 H -0.024422 -0.002746 12 H -0.029357 -0.006547 13 H 0.536004 0.006529 14 H 0.006529 0.591642 Mulliken charges: 1 1 C 0.150628 2 C 0.374396 3 N -0.367095 4 C 0.575735 5 O -0.498330 6 N -0.388728 7 H 0.251346 8 H 0.264541 9 O -0.464827 10 C -0.430681 11 H 0.156432 12 H 0.123043 13 H 0.136456 14 H 0.117083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267711 2 C 0.374396 3 N -0.102555 4 C 0.575735 5 O -0.498330 6 N -0.137381 9 O -0.464827 10 C -0.014750 APT charges: 1 1 C 0.240783 2 C 1.064296 3 N -0.808854 4 C 1.409229 5 O -0.887195 6 N -0.696336 7 H 0.212245 8 H 0.232966 9 O -0.794666 10 C 0.043950 11 H 0.017258 12 H -0.007863 13 H 0.004209 14 H -0.030021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210762 2 C 1.064296 3 N -0.575888 4 C 1.409229 5 O -0.887195 6 N -0.484091 9 O -0.794666 10 C 0.057553 Electronic spatial extent (au): = 892.8429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4377 Y= -2.2941 Z= 0.7939 Tot= 2.8213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0602 YY= -43.6217 ZZ= -45.2073 XY= -7.5773 XZ= -0.6807 YZ= -2.6834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4305 YY= 6.0080 ZZ= 4.4224 XY= -7.5773 XZ= -0.6807 YZ= -2.6834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7919 YYY= -6.3340 ZZZ= 1.1016 XYY= -17.9192 XXY= -5.5157 XXZ= 2.0683 XZZ= -0.4429 YZZ= 0.6818 YYZ= 1.5744 XYZ= 2.1421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6337 YYYY= -347.3692 ZZZZ= -78.0531 XXXY= -17.2163 XXXZ= -5.6983 YYYX= -17.0705 YYYZ= -16.1629 ZZZX= 2.3360 ZZZY= -2.1379 XXYY= -181.1969 XXZZ= -126.1368 YYZZ= -74.7725 XXYZ= -4.3081 YYXZ= 0.4104 ZZXY= 1.8679 N-N= 3.775110191821D+02 E-N=-1.728529710520D+03 KE= 4.146391303671D+02 Exact polarizability: 85.731 0.771 68.745 2.162 -1.793 47.346 Approx polarizability: 124.094 6.227 96.906 5.347 -3.658 70.626 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 -0.001530361 0.000536752 -0.006133114 2 6 -0.000039442 0.000007145 -0.000071625 3 7 0.000048152 0.000021472 -0.000005984 4 6 0.000041612 -0.000086582 0.000017562 5 8 -0.000018297 0.000013129 -0.000013188 6 7 -0.000106898 -0.000035145 0.000035459 7 1 -0.000028823 0.000012339 0.000003820 8 1 0.000004317 -0.000006867 -0.000005724 9 8 0.000006111 0.000010463 0.000017373 10 6 0.000262578 -0.000159263 0.000589161 11 1 -0.000091760 -0.000076694 -0.000015202 12 1 -0.000002590 0.000220948 -0.000046257 13 1 -0.000159007 0.000040671 -0.000562765 14 1 0.001614407 -0.000498367 0.006190483 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190483 RMS 0.001399896 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5308197536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000050 0.000052 0.000053 Rot= 1.000000 0.000009 0.000008 -0.000002 Ang= 0.00 deg. 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) = -416.170164635 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55514958D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.35D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.01D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.92D-01 7.77D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 7.91D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.47D-06 3.38D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.68D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.94D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12615 -19.11333 -14.37689 -14.36177 -10.32472 Alpha occ. eigenvalues -- -10.30691 -10.25086 -10.18777 -1.09382 -1.06798 Alpha occ. eigenvalues -- -0.99548 -0.92372 -0.79549 -0.69601 -0.66600 Alpha occ. eigenvalues -- -0.62814 -0.54503 -0.52591 -0.51362 -0.47522 Alpha occ. eigenvalues -- -0.46427 -0.45125 -0.42407 -0.42079 -0.40531 Alpha occ. eigenvalues -- -0.39950 -0.31033 -0.30815 -0.28792 -0.28197 Alpha virt. eigenvalues -- -0.03248 -0.00872 0.00967 0.01676 0.02335 Alpha virt. eigenvalues -- 0.03128 0.04738 0.05075 0.05740 0.06175 Alpha virt. eigenvalues -- 0.06964 0.08620 0.09137 0.09377 0.10360 Alpha virt. eigenvalues -- 0.11600 0.12256 0.13666 0.14266 0.14397 Alpha virt. eigenvalues -- 0.15676 0.16523 0.17109 0.17966 0.19444 Alpha virt. eigenvalues -- 0.20088 0.20920 0.21370 0.22862 0.23733 Alpha virt. eigenvalues -- 0.24557 0.26021 0.26095 0.26503 0.27400 Alpha virt. eigenvalues -- 0.28807 0.29719 0.30588 0.31165 0.31410 Alpha virt. eigenvalues -- 0.31982 0.32455 0.33542 0.35815 0.38206 Alpha virt. eigenvalues -- 0.39890 0.40578 0.43997 0.45516 0.46131 Alpha virt. eigenvalues -- 0.48567 0.51453 0.53027 0.55619 0.55963 Alpha virt. eigenvalues -- 0.57475 0.59540 0.60932 0.61322 0.63305 Alpha virt. eigenvalues -- 0.64005 0.65246 0.66322 0.67361 0.69797 Alpha virt. eigenvalues -- 0.71328 0.72231 0.72436 0.75640 0.77440 Alpha virt. eigenvalues -- 0.79182 0.80867 0.83173 0.83841 0.84986 Alpha virt. eigenvalues -- 0.86428 0.91569 0.93128 0.95106 0.96210 Alpha virt. eigenvalues -- 1.00299 1.01781 1.02269 1.06700 1.07217 Alpha virt. eigenvalues -- 1.10639 1.10803 1.11408 1.12478 1.14811 Alpha virt. eigenvalues -- 1.15486 1.15760 1.19165 1.22084 1.23551 Alpha virt. eigenvalues -- 1.24639 1.27206 1.30477 1.31524 1.34624 Alpha virt. eigenvalues -- 1.36569 1.37966 1.40454 1.42613 1.46024 Alpha virt. eigenvalues -- 1.47648 1.50721 1.53923 1.59680 1.61868 Alpha virt. eigenvalues -- 1.65446 1.66888 1.71214 1.73213 1.74134 Alpha virt. eigenvalues -- 1.76984 1.81643 1.84410 1.85509 1.87608 Alpha virt. eigenvalues -- 1.90023 1.91896 1.93372 1.97342 1.99534 Alpha virt. eigenvalues -- 2.04175 2.09742 2.13712 2.18089 2.21421 Alpha virt. eigenvalues -- 2.23330 2.25982 2.28199 2.35507 2.37703 Alpha virt. eigenvalues -- 2.42404 2.45506 2.45803 2.55597 2.58784 Alpha virt. eigenvalues -- 2.61786 2.63300 2.65837 2.68466 2.72584 Alpha virt. eigenvalues -- 2.76418 2.79339 2.82933 2.85389 2.89231 Alpha virt. eigenvalues -- 2.91586 2.93910 3.06663 3.14705 3.22246 Alpha virt. eigenvalues -- 3.26167 3.26729 3.30905 3.32560 3.33160 Alpha virt. eigenvalues -- 3.39243 3.41902 3.44054 3.47422 3.49325 Alpha virt. eigenvalues -- 3.50829 3.52251 3.53278 3.57860 3.59082 Alpha virt. eigenvalues -- 3.63142 3.64159 3.66811 3.71340 3.75152 Alpha virt. eigenvalues -- 3.83174 3.89115 3.91968 3.99185 4.10372 Alpha virt. eigenvalues -- 4.22306 4.24166 4.27372 4.44188 4.85060 Alpha virt. eigenvalues -- 4.93307 4.93595 4.96532 4.98627 5.02199 Alpha virt. eigenvalues -- 5.02910 5.06319 5.08137 5.09535 5.12045 Alpha virt. eigenvalues -- 5.14696 5.28161 5.34920 5.38040 5.58145 Alpha virt. eigenvalues -- 5.65313 5.72499 6.08848 6.18982 6.81045 Alpha virt. eigenvalues -- 6.83435 6.84879 6.87304 7.06706 7.08403 Alpha virt. eigenvalues -- 7.22201 7.23195 7.28271 7.29834 23.89573 Alpha virt. eigenvalues -- 23.98613 24.02707 24.19538 35.58630 35.67983 Alpha virt. eigenvalues -- 50.02619 50.06870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346568 -0.114530 0.012712 -0.104771 0.020572 0.283079 2 C -0.114530 5.165288 0.341421 -0.035445 -0.003491 0.006473 3 N 0.012712 0.341421 6.411128 0.355328 -0.030651 -0.050308 4 C -0.104771 -0.035445 0.355328 4.535713 0.337835 0.435494 5 O 0.020572 -0.003491 -0.030651 0.337835 8.208325 -0.057233 6 N 0.283079 0.006473 -0.050308 0.435494 -0.057233 6.482107 7 H -0.065174 0.026702 0.003081 -0.041467 0.009477 0.395970 8 H 0.002196 -0.033405 0.381816 -0.039853 0.007257 0.009884 9 O 0.049342 0.308876 -0.051794 0.005320 0.000662 -0.000058 10 C 0.037447 0.039908 -0.012641 -0.022371 0.004118 -0.048930 11 H -0.017411 -0.013397 -0.000549 0.001467 0.000021 0.006431 12 H -0.052480 0.014639 -0.000482 -0.001786 0.000033 -0.003992 13 H -0.026398 -0.006873 0.000758 -0.002064 -0.000153 -0.001211 14 H 0.482904 -0.070992 0.007407 0.000634 0.001520 -0.069705 7 8 9 10 11 12 1 C -0.065174 0.002196 0.049342 0.037447 -0.017411 -0.052480 2 C 0.026702 -0.033405 0.308876 0.039908 -0.013397 0.014639 3 N 0.003081 0.381816 -0.051794 -0.012641 -0.000549 -0.000482 4 C -0.041467 -0.039853 0.005320 -0.022371 0.001467 -0.001786 5 O 0.009477 0.007257 0.000662 0.004118 0.000021 0.000033 6 N 0.395970 0.009884 -0.000058 -0.048930 0.006431 -0.003992 7 H 0.419489 0.000059 -0.000330 0.002247 -0.000168 0.001884 8 H 0.000059 0.394073 0.010333 0.003508 -0.000051 0.000036 9 O -0.000330 0.010333 8.186733 -0.040580 0.001329 -0.000170 10 C 0.002247 0.003508 -0.040580 5.281806 0.405692 0.415320 11 H -0.000168 -0.000051 0.001329 0.405692 0.514743 -0.026543 12 H 0.001884 0.000036 -0.000170 0.415320 -0.026543 0.567111 13 H 0.000199 -0.000102 0.000173 0.411329 -0.024490 -0.029481 14 H -0.003356 -0.000279 -0.005023 -0.050731 -0.002805 -0.006573 13 14 1 C -0.026398 0.482904 2 C -0.006873 -0.070992 3 N 0.000758 0.007407 4 C -0.002064 0.000634 5 O -0.000153 0.001520 6 N -0.001211 -0.069705 7 H 0.000199 -0.003356 8 H -0.000102 -0.000279 9 O 0.000173 -0.005023 10 C 0.411329 -0.050731 11 H -0.024490 -0.002805 12 H -0.029481 -0.006573 13 H 0.536183 0.006537 14 H 0.006537 0.592463 Mulliken charges: 1 1 C 0.145945 2 C 0.374825 3 N -0.367226 4 C 0.575965 5 O -0.498293 6 N -0.388000 7 H 0.251386 8 H 0.264528 9 O -0.464813 10 C -0.426122 11 H 0.155730 12 H 0.122483 13 H 0.135593 14 H 0.117997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263942 2 C 0.374825 3 N -0.102697 4 C 0.575965 5 O -0.498293 6 N -0.136614 9 O -0.464813 10 C -0.012315 APT charges: 1 1 C 0.245556 2 C 1.064121 3 N -0.808691 4 C 1.409082 5 O -0.887275 6 N -0.697334 7 H 0.212413 8 H 0.232985 9 O -0.794592 10 C 0.039038 11 H 0.018306 12 H -0.006161 13 H 0.005120 14 H -0.032569 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212987 2 C 1.064121 3 N -0.575705 4 C 1.409082 5 O -0.887275 6 N -0.484921 9 O -0.794592 10 C 0.056303 Electronic spatial extent (au): = 892.7455 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4376 Y= -2.3004 Z= 0.7870 Tot= 2.8245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0458 YY= -43.6050 ZZ= -45.2061 XY= -7.5897 XZ= -0.6921 YZ= -2.6764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4268 YY= 6.0140 ZZ= 4.4129 XY= -7.5897 XZ= -0.6921 YZ= -2.6764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8610 YYY= -6.4018 ZZZ= 1.0466 XYY= -17.8789 XXY= -5.5786 XXZ= 2.0259 XZZ= -0.4199 YZZ= 0.6610 YYZ= 1.5352 XYZ= 2.1567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.2332 YYYY= -347.0645 ZZZZ= -78.1610 XXXY= -17.4646 XXXZ= -5.8492 YYYX= -17.2028 YYYZ= -16.0562 ZZZX= 2.2553 ZZZY= -2.0975 XXYY= -180.9973 XXZZ= -126.0577 YYZZ= -74.7227 XXYZ= -4.2600 YYXZ= 0.3443 ZZXY= 1.8169 N-N= 3.775308197536D+02 E-N=-1.728575937725D+03 KE= 4.146480494021D+02 Exact polarizability: 85.674 0.782 68.628 2.218 -1.809 47.423 Approx polarizability: 124.044 6.207 96.746 5.413 -3.667 70.737 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 0.000085324 0.000005071 0.000096365 2 6 -0.000013718 -0.000092204 0.000023714 3 7 -0.000009236 0.000006298 -0.000002026 4 6 0.000008137 -0.000001872 0.000007004 5 8 -0.000014619 0.000000071 -0.000002695 6 7 0.000003414 -0.000002822 -0.000006346 7 1 -0.000011832 0.000002096 0.000002325 8 1 -0.000004956 0.000002987 0.000000562 9 8 0.000030181 0.000029952 -0.000008276 10 6 -0.002265605 0.002307391 0.002166107 11 1 0.002931678 0.001513501 0.000475684 12 1 0.000302008 -0.004051751 0.001144663 13 1 -0.000997908 0.000268152 -0.003761400 14 1 -0.000042869 0.000013131 -0.000135680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051751 RMS 0.001188673 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4023370158 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000050 -0.000052 -0.000053 Rot= 1.000000 -0.000009 -0.000008 0.000002 Ang= -0.00 deg. 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) = -416.170166014 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55480684D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.38D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.96D-01 7.74D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.82D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.72D-06 3.23D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.72D-08 1.60D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.98D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.67D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.06D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.48 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 -- -19.12624 -19.11340 -14.37697 -14.36184 -10.32480 Alpha occ. eigenvalues -- -10.30702 -10.25102 -10.19123 -1.09390 -1.06805 Alpha occ. eigenvalues -- -0.99556 -0.92380 -0.79485 -0.69471 -0.66593 Alpha occ. eigenvalues -- -0.62770 -0.54502 -0.52587 -0.51348 -0.47497 Alpha occ. eigenvalues -- -0.46411 -0.45104 -0.42404 -0.42001 -0.40412 Alpha occ. eigenvalues -- -0.39814 -0.31038 -0.30822 -0.28804 -0.28204 Alpha virt. eigenvalues -- -0.03265 -0.00880 0.00957 0.01650 0.02328 Alpha virt. eigenvalues -- 0.03120 0.04737 0.05053 0.05730 0.06147 Alpha virt. eigenvalues -- 0.06951 0.08569 0.09099 0.09363 0.10301 Alpha virt. eigenvalues -- 0.11584 0.12224 0.13628 0.14224 0.14378 Alpha virt. eigenvalues -- 0.15632 0.16444 0.17068 0.17866 0.19420 Alpha virt. eigenvalues -- 0.20007 0.20904 0.21354 0.22876 0.23676 Alpha virt. eigenvalues -- 0.24464 0.26001 0.26082 0.26498 0.27387 Alpha virt. eigenvalues -- 0.28784 0.29688 0.30584 0.31140 0.31404 Alpha virt. eigenvalues -- 0.31977 0.32451 0.33531 0.35804 0.38240 Alpha virt. eigenvalues -- 0.39906 0.40591 0.44007 0.45513 0.46069 Alpha virt. eigenvalues -- 0.48583 0.51429 0.52951 0.55586 0.55845 Alpha virt. eigenvalues -- 0.57469 0.59259 0.60866 0.61202 0.63224 Alpha virt. eigenvalues -- 0.63907 0.65216 0.66261 0.67338 0.69769 Alpha virt. eigenvalues -- 0.71305 0.71978 0.72229 0.75618 0.77412 Alpha virt. eigenvalues -- 0.79079 0.80797 0.83141 0.83853 0.84972 Alpha virt. eigenvalues -- 0.86420 0.91536 0.93069 0.95066 0.96183 Alpha virt. eigenvalues -- 1.00292 1.01772 1.02255 1.06682 1.07192 Alpha virt. eigenvalues -- 1.10617 1.10784 1.11391 1.12477 1.14800 Alpha virt. eigenvalues -- 1.15475 1.15728 1.19140 1.22079 1.23552 Alpha virt. eigenvalues -- 1.24647 1.27241 1.30460 1.31529 1.34598 Alpha virt. eigenvalues -- 1.36532 1.37915 1.40457 1.42320 1.45828 Alpha virt. eigenvalues -- 1.47420 1.50686 1.53889 1.59635 1.61793 Alpha virt. eigenvalues -- 1.65426 1.66867 1.71139 1.73057 1.73908 Alpha virt. eigenvalues -- 1.76751 1.81526 1.84147 1.85427 1.87387 Alpha virt. eigenvalues -- 1.89922 1.91775 1.93310 1.97000 1.99523 Alpha virt. eigenvalues -- 2.03937 2.09528 2.13403 2.17647 2.21129 Alpha virt. eigenvalues -- 2.22682 2.25434 2.27547 2.33609 2.36825 Alpha virt. eigenvalues -- 2.41625 2.44488 2.45398 2.55579 2.58772 Alpha virt. eigenvalues -- 2.61703 2.63323 2.65889 2.68595 2.72561 Alpha virt. eigenvalues -- 2.76416 2.79270 2.82865 2.85324 2.89204 Alpha virt. eigenvalues -- 2.91603 2.93860 3.06683 3.14745 3.22143 Alpha virt. eigenvalues -- 3.26198 3.26761 3.30921 3.32567 3.33293 Alpha virt. eigenvalues -- 3.39390 3.41925 3.43958 3.47618 3.49326 Alpha virt. eigenvalues -- 3.50875 3.52211 3.53381 3.57897 3.59040 Alpha virt. eigenvalues -- 3.63146 3.64157 3.66825 3.71289 3.75128 Alpha virt. eigenvalues -- 3.83134 3.89086 3.91878 3.99066 4.10248 Alpha virt. eigenvalues -- 4.19811 4.21465 4.26689 4.43810 4.85034 Alpha virt. eigenvalues -- 4.93287 4.93585 4.96524 4.98610 5.02176 Alpha virt. eigenvalues -- 5.02899 5.06311 5.08124 5.09523 5.12042 Alpha virt. eigenvalues -- 5.14675 5.28145 5.34910 5.38023 5.58129 Alpha virt. eigenvalues -- 5.65295 5.72489 6.08837 6.18978 6.81034 Alpha virt. eigenvalues -- 6.83428 6.84866 6.87296 7.06694 7.08395 Alpha virt. eigenvalues -- 7.22193 7.23187 7.28259 7.29826 23.89438 Alpha virt. eigenvalues -- 23.96609 24.02063 24.19548 35.58623 35.67971 Alpha virt. eigenvalues -- 50.02608 50.06861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350021 -0.115611 0.013152 -0.103992 0.020413 0.283064 2 C -0.115611 5.166680 0.341142 -0.035629 -0.003450 0.006552 3 N 0.013152 0.341142 6.411215 0.355276 -0.030647 -0.050265 4 C -0.103992 -0.035629 0.355276 4.535647 0.337921 0.435474 5 O 0.020413 -0.003450 -0.030647 0.337921 8.208200 -0.057209 6 N 0.283064 0.006552 -0.050265 0.435474 -0.057209 6.482345 7 H -0.065289 0.026758 0.003078 -0.041462 0.009469 0.395974 8 H 0.002137 -0.033349 0.381805 -0.039841 0.007258 0.009874 9 O 0.049814 0.308689 -0.051768 0.005293 0.000663 -0.000071 10 C 0.032163 0.039677 -0.012901 -0.022879 0.004158 -0.049649 11 H -0.017895 -0.013655 -0.000546 0.001499 0.000021 0.006471 12 H -0.053558 0.014861 -0.000483 -0.001790 0.000035 -0.004021 13 H -0.026186 -0.006988 0.000756 -0.002141 -0.000155 -0.001348 14 H 0.483130 -0.071022 0.007403 0.000603 0.001518 -0.069710 7 8 9 10 11 12 1 C -0.065289 0.002137 0.049814 0.032163 -0.017895 -0.053558 2 C 0.026758 -0.033349 0.308689 0.039677 -0.013655 0.014861 3 N 0.003078 0.381805 -0.051768 -0.012901 -0.000546 -0.000483 4 C -0.041462 -0.039841 0.005293 -0.022879 0.001499 -0.001790 5 O 0.009469 0.007258 0.000663 0.004158 0.000021 0.000035 6 N 0.395974 0.009874 -0.000071 -0.049649 0.006471 -0.004021 7 H 0.419380 0.000059 -0.000330 0.002318 -0.000166 0.001907 8 H 0.000059 0.394022 0.010324 0.003521 -0.000051 0.000036 9 O -0.000330 0.010324 8.186644 -0.040868 0.001304 -0.000175 10 C 0.002318 0.003521 -0.040868 5.302845 0.404310 0.414065 11 H -0.000166 -0.000051 0.001304 0.404310 0.514845 -0.026287 12 H 0.001907 0.000036 -0.000175 0.414065 -0.026287 0.567463 13 H 0.000207 -0.000105 0.000164 0.409274 -0.024385 -0.029254 14 H -0.003341 -0.000279 -0.005050 -0.050912 -0.002767 -0.006566 13 14 1 C -0.026186 0.483130 2 C -0.006988 -0.071022 3 N 0.000756 0.007403 4 C -0.002141 0.000603 5 O -0.000155 0.001518 6 N -0.001348 -0.069710 7 H 0.000207 -0.003341 8 H -0.000105 -0.000279 9 O 0.000164 -0.005050 10 C 0.409274 -0.050912 11 H -0.024385 -0.002767 12 H -0.029254 -0.006566 13 H 0.536323 0.006508 14 H 0.006508 0.592260 Mulliken charges: 1 1 C 0.148636 2 C 0.375346 3 N -0.367218 4 C 0.576020 5 O -0.498195 6 N -0.387481 7 H 0.251439 8 H 0.264588 9 O -0.464633 10 C -0.435123 11 H 0.157302 12 H 0.123765 13 H 0.137328 14 H 0.118225 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266862 2 C 0.375346 3 N -0.102629 4 C 0.576020 5 O -0.498195 6 N -0.136042 9 O -0.464633 10 C -0.016728 APT charges: 1 1 C 0.243389 2 C 1.063605 3 N -0.808497 4 C 1.409083 5 O -0.887285 6 N -0.697144 7 H 0.212342 8 H 0.233005 9 O -0.794022 10 C 0.047525 11 H 0.016578 12 H -0.009070 13 H 0.002855 14 H -0.032365 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211024 2 C 1.063605 3 N -0.575491 4 C 1.409083 5 O -0.887285 6 N -0.484802 9 O -0.794022 10 C 0.057888 Electronic spatial extent (au): = 893.1590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4315 Y= -2.2911 Z= 0.7916 Tot= 2.8152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0766 YY= -43.6437 ZZ= -45.2304 XY= -7.5659 XZ= -0.6808 YZ= -2.6863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4263 YY= 6.0065 ZZ= 4.4198 XY= -7.5659 XZ= -0.6808 YZ= -2.6863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6760 YYY= -6.2503 ZZZ= 1.0891 XYY= -17.9733 XXY= -5.4673 XXZ= 2.0743 XZZ= -0.4922 YZZ= 0.7120 YYZ= 1.5832 XYZ= 2.1367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9954 YYYY= -347.6550 ZZZZ= -78.3661 XXXY= -16.9970 XXXZ= -5.6834 YYYX= -16.9186 YYYZ= -16.2025 ZZZX= 2.3329 ZZZY= -2.1414 XXYY= -181.3668 XXZZ= -126.3167 YYZZ= -74.9157 XXYZ= -4.3351 YYXZ= 0.4282 ZZXY= 1.9328 N-N= 3.774023370158D+02 E-N=-1.728285460926D+03 KE= 4.146039089284D+02 Exact polarizability: 85.908 0.742 68.899 2.226 -1.818 47.634 Approx polarizability: 124.364 6.242 97.145 5.469 -3.711 71.084 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 -0.000085831 -0.000006176 -0.000097472 2 6 0.000013853 0.000092674 -0.000023256 3 7 0.000009241 -0.000006618 0.000003847 4 6 -0.000008389 0.000002117 -0.000006165 5 8 0.000014924 -0.000000065 0.000004466 6 7 -0.000003086 0.000002643 0.000006267 7 1 0.000012281 -0.000002548 -0.000003091 8 1 0.000004911 -0.000002801 0.000002070 9 8 -0.000030317 -0.000030133 0.000009442 10 6 0.002210129 -0.002214019 -0.002100646 11 1 -0.002852486 -0.001470671 -0.000463051 12 1 -0.000292401 0.003907601 -0.001105191 13 1 0.000963112 -0.000257550 0.003637622 14 1 0.000044058 -0.000014455 0.000135158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907601 RMS 0.001150208 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4650870531 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000001 0.000125 -0.000120 Rot= 1.000000 -0.000039 -0.000023 -0.000017 Ang= -0.01 deg. 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) = -416.170162316 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55556510D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.77D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.42D-03 7.76D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.54D-06 3.25D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.67D-08 1.65D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.89D-11 5.22D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.52D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.35 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 -- -19.12616 -19.11336 -14.37692 -14.36180 -10.32475 Alpha occ. eigenvalues -- -10.30694 -10.25086 -10.18956 -1.09384 -1.06799 Alpha occ. eigenvalues -- -0.99551 -0.92376 -0.79515 -0.69540 -0.66594 Alpha occ. eigenvalues -- -0.62788 -0.54501 -0.52594 -0.51370 -0.47490 Alpha occ. eigenvalues -- -0.46422 -0.45112 -0.42416 -0.42016 -0.40526 Alpha occ. eigenvalues -- -0.39823 -0.31035 -0.30817 -0.28798 -0.28199 Alpha virt. eigenvalues -- -0.03248 -0.00877 0.00965 0.01658 0.02332 Alpha virt. eigenvalues -- 0.03126 0.04736 0.05061 0.05735 0.06163 Alpha virt. eigenvalues -- 0.06958 0.08616 0.09111 0.09370 0.10303 Alpha virt. eigenvalues -- 0.11591 0.12244 0.13642 0.14265 0.14385 Alpha virt. eigenvalues -- 0.15631 0.16488 0.17072 0.17949 0.19424 Alpha virt. eigenvalues -- 0.20081 0.20921 0.21364 0.22874 0.23702 Alpha virt. eigenvalues -- 0.24485 0.26015 0.26087 0.26502 0.27399 Alpha virt. eigenvalues -- 0.28781 0.29693 0.30588 0.31137 0.31411 Alpha virt. eigenvalues -- 0.31980 0.32451 0.33536 0.35811 0.38239 Alpha virt. eigenvalues -- 0.39916 0.40571 0.44001 0.45522 0.46095 Alpha virt. eigenvalues -- 0.48567 0.51436 0.52988 0.55609 0.55943 Alpha virt. eigenvalues -- 0.57467 0.59427 0.60875 0.61301 0.63230 Alpha virt. eigenvalues -- 0.63998 0.65231 0.66278 0.67365 0.69786 Alpha virt. eigenvalues -- 0.71327 0.72152 0.72226 0.75617 0.77419 Alpha virt. eigenvalues -- 0.79101 0.80827 0.83145 0.83857 0.84977 Alpha virt. eigenvalues -- 0.86417 0.91552 0.93118 0.95076 0.96195 Alpha virt. eigenvalues -- 1.00294 1.01784 1.02277 1.06690 1.07204 Alpha virt. eigenvalues -- 1.10628 1.10792 1.11400 1.12480 1.14804 Alpha virt. eigenvalues -- 1.15480 1.15748 1.19152 1.22070 1.23568 Alpha virt. eigenvalues -- 1.24656 1.27231 1.30460 1.31532 1.34621 Alpha virt. eigenvalues -- 1.36536 1.37929 1.40456 1.42449 1.45903 Alpha virt. eigenvalues -- 1.47558 1.50714 1.53905 1.59651 1.61819 Alpha virt. eigenvalues -- 1.65445 1.66882 1.71192 1.73141 1.74068 Alpha virt. eigenvalues -- 1.76868 1.81554 1.84321 1.85475 1.87471 Alpha virt. eigenvalues -- 1.89980 1.91816 1.93350 1.97226 1.99527 Alpha virt. eigenvalues -- 2.04071 2.09620 2.13666 2.17813 2.21148 Alpha virt. eigenvalues -- 2.23132 2.25556 2.28024 2.34311 2.37193 Alpha virt. eigenvalues -- 2.42003 2.45113 2.45572 2.55587 2.58777 Alpha virt. eigenvalues -- 2.61766 2.63300 2.65920 2.68521 2.72540 Alpha virt. eigenvalues -- 2.76452 2.79312 2.82909 2.85323 2.89230 Alpha virt. eigenvalues -- 2.91590 2.93889 3.06717 3.14603 3.22222 Alpha virt. eigenvalues -- 3.26214 3.26788 3.30929 3.32615 3.33221 Alpha virt. eigenvalues -- 3.39338 3.41908 3.43975 3.47579 3.49308 Alpha virt. eigenvalues -- 3.50853 3.52196 3.53348 3.57871 3.59037 Alpha virt. eigenvalues -- 3.63157 3.64170 3.66819 3.71303 3.75144 Alpha virt. eigenvalues -- 3.83138 3.89110 3.91912 3.99110 4.10319 Alpha virt. eigenvalues -- 4.20858 4.22893 4.27052 4.44001 4.85047 Alpha virt. eigenvalues -- 4.93299 4.93591 4.96532 4.98628 5.02185 Alpha virt. eigenvalues -- 5.02906 5.06317 5.08135 5.09531 5.12047 Alpha virt. eigenvalues -- 5.14685 5.28149 5.34915 5.38030 5.58135 Alpha virt. eigenvalues -- 5.65301 5.72495 6.08844 6.18984 6.81043 Alpha virt. eigenvalues -- 6.83434 6.84878 6.87301 7.06703 7.08401 Alpha virt. eigenvalues -- 7.22199 7.23192 7.28267 7.29830 23.89561 Alpha virt. eigenvalues -- 23.97650 24.02286 24.19554 35.58627 35.67975 Alpha virt. eigenvalues -- 50.02616 50.06867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346965 -0.114472 0.012870 -0.104119 0.020459 0.283046 2 C -0.114472 5.166162 0.341337 -0.035555 -0.003484 0.006631 3 N 0.012870 0.341337 6.411064 0.355333 -0.030643 -0.050320 4 C -0.104119 -0.035555 0.355333 4.535513 0.337922 0.435470 5 O 0.020459 -0.003484 -0.030643 0.337922 8.208254 -0.057221 6 N 0.283046 0.006631 -0.050320 0.435470 -0.057221 6.482111 7 H -0.065243 0.026727 0.003084 -0.041438 0.009475 0.395979 8 H 0.002239 -0.033444 0.381843 -0.039854 0.007254 0.009882 9 O 0.049672 0.308770 -0.051753 0.005319 0.000663 -0.000088 10 C 0.035123 0.038649 -0.012709 -0.022685 0.004140 -0.049109 11 H -0.017779 -0.013529 -0.000547 0.001478 0.000022 0.006456 12 H -0.052261 0.014680 -0.000478 -0.001755 0.000033 -0.003951 13 H -0.026928 -0.006897 0.000760 -0.002107 -0.000155 -0.001322 14 H 0.482642 -0.070965 0.007409 0.000636 0.001519 -0.069633 7 8 9 10 11 12 1 C -0.065243 0.002239 0.049672 0.035123 -0.017779 -0.052261 2 C 0.026727 -0.033444 0.308770 0.038649 -0.013529 0.014680 3 N 0.003084 0.381843 -0.051753 -0.012709 -0.000547 -0.000478 4 C -0.041438 -0.039854 0.005319 -0.022685 0.001478 -0.001755 5 O 0.009475 0.007254 0.000663 0.004140 0.000022 0.000033 6 N 0.395979 0.009882 -0.000088 -0.049109 0.006456 -0.003951 7 H 0.419474 0.000059 -0.000330 0.002247 -0.000168 0.001880 8 H 0.000059 0.394035 0.010325 0.003495 -0.000051 0.000036 9 O -0.000330 0.010325 8.186678 -0.040831 0.001302 -0.000168 10 C 0.002247 0.003495 -0.040831 5.293921 0.404903 0.414470 11 H -0.000168 -0.000051 0.001302 0.404903 0.514947 -0.026558 12 H 0.001880 0.000036 -0.000168 0.414470 -0.026558 0.566737 13 H 0.000209 -0.000105 0.000180 0.410286 -0.024337 -0.029400 14 H -0.003344 -0.000279 -0.005022 -0.050525 -0.002777 -0.006557 13 14 1 C -0.026928 0.482642 2 C -0.006897 -0.070965 3 N 0.000760 0.007409 4 C -0.002107 0.000636 5 O -0.000155 0.001519 6 N -0.001322 -0.069633 7 H 0.000209 -0.003344 8 H -0.000105 -0.000279 9 O 0.000180 -0.005022 10 C 0.410286 -0.050525 11 H -0.024337 -0.002777 12 H -0.029400 -0.006557 13 H 0.536693 0.006510 14 H 0.006510 0.592386 Mulliken charges: 1 1 C 0.147786 2 C 0.375391 3 N -0.367250 4 C 0.575842 5 O -0.498239 6 N -0.387931 7 H 0.251388 8 H 0.264562 9 O -0.464719 10 C -0.431374 11 H 0.156639 12 H 0.123292 13 H 0.136611 14 H 0.118000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265786 2 C 0.375391 3 N -0.102688 4 C 0.575842 5 O -0.498239 6 N -0.136542 9 O -0.464719 10 C -0.014831 APT charges: 1 1 C 0.244272 2 C 1.063656 3 N -0.808439 4 C 1.409152 5 O -0.887292 6 N -0.697267 7 H 0.212380 8 H 0.232997 9 O -0.794132 10 C 0.043072 11 H 0.017195 12 H -0.006427 13 H 0.003330 14 H -0.032499 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211773 2 C 1.063656 3 N -0.575442 4 C 1.409152 5 O -0.887292 6 N -0.484887 9 O -0.794132 10 C 0.057171 Electronic spatial extent (au): = 892.9187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4350 Y= -2.3002 Z= 0.7934 Tot= 2.8248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0600 YY= -43.6125 ZZ= -45.2220 XY= -7.5873 XZ= -0.6766 YZ= -2.6848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4285 YY= 6.0190 ZZ= 4.4095 XY= -7.5873 XZ= -0.6766 YZ= -2.6848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7786 YYY= -6.3769 ZZZ= 1.0949 XYY= -17.9030 XXY= -5.5511 XXZ= 2.0819 XZZ= -0.4665 YZZ= 0.6784 YYZ= 1.5697 XYZ= 2.1391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6032 YYYY= -347.0840 ZZZZ= -78.3675 XXXY= -17.3450 XXXZ= -5.6693 YYYX= -17.1660 YYYZ= -16.1627 ZZZX= 2.3442 ZZZY= -2.1561 XXYY= -181.0952 XXZZ= -126.2453 YYZZ= -74.7941 XXYZ= -4.3283 YYXZ= 0.4025 ZZXY= 1.8576 N-N= 3.774650870531D+02 E-N=-1.728428330006D+03 KE= 4.146256554851D+02 Exact polarizability: 85.818 0.801 68.644 2.216 -1.783 47.597 Approx polarizability: 124.252 6.261 96.790 5.459 -3.652 71.017 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 -0.000117514 0.000095954 -0.000548275 2 6 0.000057416 -0.000006659 -0.000016457 3 7 -0.000000377 -0.000018486 0.000007203 4 6 0.000001505 0.000009308 -0.000005619 5 8 0.000000583 -0.000002351 0.000000405 6 7 -0.000007126 -0.000014978 0.000025262 7 1 -0.000016577 -0.000002769 0.000002980 8 1 -0.000000450 0.000003681 0.000000002 9 8 -0.000026796 -0.000014124 0.000009641 10 6 0.000027380 0.005626159 -0.004764325 11 1 -0.001429482 -0.000613983 -0.000303261 12 1 0.000389529 -0.004885861 0.001272043 13 1 0.001007923 -0.000134820 0.003804821 14 1 0.000113985 -0.000041072 0.000515579 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626159 RMS 0.001532414 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4680576856 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000001 -0.000125 0.000120 Rot= 1.000000 0.000039 0.000023 0.000017 Ang= 0.01 deg. 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) = -416.170162809 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55437503D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.74D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.93D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.53D-06 3.34D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.56D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.99D-11 5.46D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.69D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12622 -19.11337 -14.37695 -14.36181 -10.32477 Alpha occ. eigenvalues -- -10.30699 -10.25101 -10.18944 -1.09388 -1.06804 Alpha occ. eigenvalues -- -0.99554 -0.92376 -0.79519 -0.69534 -0.66600 Alpha occ. eigenvalues -- -0.62798 -0.54505 -0.52584 -0.51340 -0.47529 Alpha occ. eigenvalues -- -0.46416 -0.45117 -0.42396 -0.42062 -0.40418 Alpha occ. eigenvalues -- -0.39939 -0.31036 -0.30821 -0.28798 -0.28202 Alpha virt. eigenvalues -- -0.03265 -0.00874 0.00958 0.01667 0.02331 Alpha virt. eigenvalues -- 0.03122 0.04739 0.05067 0.05736 0.06160 Alpha virt. eigenvalues -- 0.06957 0.08572 0.09124 0.09370 0.10357 Alpha virt. eigenvalues -- 0.11593 0.12236 0.13653 0.14224 0.14389 Alpha virt. eigenvalues -- 0.15677 0.16477 0.17106 0.17882 0.19439 Alpha virt. eigenvalues -- 0.20014 0.20903 0.21361 0.22865 0.23709 Alpha virt. eigenvalues -- 0.24536 0.26006 0.26090 0.26499 0.27389 Alpha virt. eigenvalues -- 0.28811 0.29714 0.30584 0.31168 0.31404 Alpha virt. eigenvalues -- 0.31979 0.32455 0.33537 0.35809 0.38207 Alpha virt. eigenvalues -- 0.39881 0.40597 0.44003 0.45507 0.46105 Alpha virt. eigenvalues -- 0.48583 0.51446 0.52990 0.55601 0.55855 Alpha virt. eigenvalues -- 0.57477 0.59366 0.60922 0.61233 0.63299 Alpha virt. eigenvalues -- 0.63912 0.65232 0.66305 0.67335 0.69777 Alpha virt. eigenvalues -- 0.71315 0.72230 0.72270 0.75639 0.77432 Alpha virt. eigenvalues -- 0.79160 0.80835 0.83169 0.83835 0.84981 Alpha virt. eigenvalues -- 0.86431 0.91554 0.93080 0.95096 0.96198 Alpha virt. eigenvalues -- 1.00297 1.01769 1.02246 1.06690 1.07205 Alpha virt. eigenvalues -- 1.10628 1.10795 1.11399 1.12474 1.14806 Alpha virt. eigenvalues -- 1.15482 1.15740 1.19153 1.22094 1.23534 Alpha virt. eigenvalues -- 1.24630 1.27215 1.30477 1.31522 1.34601 Alpha virt. eigenvalues -- 1.36566 1.37952 1.40456 1.42493 1.45952 Alpha virt. eigenvalues -- 1.47493 1.50691 1.53907 1.59666 1.61843 Alpha virt. eigenvalues -- 1.65427 1.66873 1.71162 1.73136 1.73967 Alpha virt. eigenvalues -- 1.76867 1.81616 1.84236 1.85456 1.87524 Alpha virt. eigenvalues -- 1.89964 1.91849 1.93331 1.97111 1.99531 Alpha virt. eigenvalues -- 2.04045 2.09645 2.13450 2.17933 2.21397 Alpha virt. eigenvalues -- 2.22842 2.25855 2.27667 2.34923 2.37376 Alpha virt. eigenvalues -- 2.41979 2.44967 2.45552 2.55588 2.58779 Alpha virt. eigenvalues -- 2.61723 2.63322 2.65803 2.68539 2.72603 Alpha virt. eigenvalues -- 2.76382 2.79297 2.82888 2.85390 2.89204 Alpha virt. eigenvalues -- 2.91599 2.93881 3.06626 3.14841 3.22178 Alpha virt. eigenvalues -- 3.26149 3.26704 3.30898 3.32513 3.33230 Alpha virt. eigenvalues -- 3.39294 3.41918 3.44036 3.47462 3.49343 Alpha virt. eigenvalues -- 3.50849 3.52264 3.53308 3.57883 3.59085 Alpha virt. eigenvalues -- 3.63130 3.64144 3.66816 3.71326 3.75135 Alpha virt. eigenvalues -- 3.83169 3.89090 3.91935 3.99143 4.10310 Alpha virt. eigenvalues -- 4.20620 4.23350 4.27000 4.44017 4.85046 Alpha virt. eigenvalues -- 4.93295 4.93589 4.96524 4.98610 5.02190 Alpha virt. eigenvalues -- 5.02903 5.06313 5.08126 5.09528 5.12040 Alpha virt. eigenvalues -- 5.14686 5.28156 5.34915 5.38033 5.58139 Alpha virt. eigenvalues -- 5.65307 5.72492 6.08841 6.18976 6.81037 Alpha virt. eigenvalues -- 6.83429 6.84867 6.87299 7.06696 7.08397 Alpha virt. eigenvalues -- 7.22195 7.23189 7.28263 7.29829 23.89475 Alpha virt. eigenvalues -- 23.97695 24.02351 24.19532 35.58626 35.67980 Alpha virt. eigenvalues -- 50.02611 50.06865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349609 -0.115677 0.012994 -0.104649 0.020529 0.283093 2 C -0.115677 5.165824 0.341224 -0.035515 -0.003459 0.006397 3 N 0.012994 0.341224 6.411279 0.355271 -0.030655 -0.050254 4 C -0.104649 -0.035515 0.355271 4.535852 0.337832 0.435500 5 O 0.020529 -0.003459 -0.030655 0.337832 8.208271 -0.057222 6 N 0.283093 0.006397 -0.050254 0.435500 -0.057222 6.482338 7 H -0.065220 0.026733 0.003075 -0.041491 0.009471 0.395965 8 H 0.002095 -0.033310 0.381778 -0.039840 0.007260 0.009876 9 O 0.049479 0.308797 -0.051809 0.005294 0.000662 -0.000041 10 C 0.034537 0.040907 -0.012830 -0.022572 0.004137 -0.049468 11 H -0.017528 -0.013530 -0.000547 0.001487 0.000021 0.006445 12 H -0.053751 0.014817 -0.000486 -0.001822 0.000035 -0.004066 13 H -0.025671 -0.006962 0.000754 -0.002096 -0.000153 -0.001235 14 H 0.483386 -0.071047 0.007402 0.000603 0.001519 -0.069780 7 8 9 10 11 12 1 C -0.065220 0.002095 0.049479 0.034537 -0.017528 -0.053751 2 C 0.026733 -0.033310 0.308797 0.040907 -0.013530 0.014817 3 N 0.003075 0.381778 -0.051809 -0.012830 -0.000547 -0.000486 4 C -0.041491 -0.039840 0.005294 -0.022572 0.001487 -0.001822 5 O 0.009471 0.007260 0.000662 0.004137 0.000021 0.000035 6 N 0.395965 0.009876 -0.000041 -0.049468 0.006445 -0.004066 7 H 0.419395 0.000060 -0.000330 0.002317 -0.000166 0.001912 8 H 0.000060 0.394059 0.010332 0.003533 -0.000051 0.000036 9 O -0.000330 0.010332 8.186699 -0.040616 0.001332 -0.000177 10 C 0.002317 0.003533 -0.040616 5.290733 0.405116 0.414895 11 H -0.000166 -0.000051 0.001332 0.405116 0.514626 -0.026274 12 H 0.001912 0.000036 -0.000177 0.414895 -0.026274 0.567844 13 H 0.000197 -0.000103 0.000158 0.410327 -0.024543 -0.029336 14 H -0.003352 -0.000279 -0.005052 -0.051118 -0.002794 -0.006583 13 14 1 C -0.025671 0.483386 2 C -0.006962 -0.071047 3 N 0.000754 0.007402 4 C -0.002096 0.000603 5 O -0.000153 0.001519 6 N -0.001235 -0.069780 7 H 0.000197 -0.003352 8 H -0.000103 -0.000279 9 O 0.000158 -0.005052 10 C 0.410327 -0.051118 11 H -0.024543 -0.002794 12 H -0.029336 -0.006583 13 H 0.535815 0.006535 14 H 0.006535 0.592337 Mulliken charges: 1 1 C 0.146774 2 C 0.374800 3 N -0.367194 4 C 0.576146 5 O -0.498248 6 N -0.387547 7 H 0.251437 8 H 0.264555 9 O -0.464728 10 C -0.429897 11 H 0.156407 12 H 0.122956 13 H 0.136314 14 H 0.118224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264998 2 C 0.374800 3 N -0.102639 4 C 0.576146 5 O -0.498248 6 N -0.136110 9 O -0.464728 10 C -0.014220 APT charges: 1 1 C 0.244677 2 C 1.064076 3 N -0.808750 4 C 1.409013 5 O -0.887267 6 N -0.697211 7 H 0.212375 8 H 0.232994 9 O -0.794485 10 C 0.043529 11 H 0.017685 12 H -0.008831 13 H 0.004627 14 H -0.032433 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212244 2 C 1.064076 3 N -0.575757 4 C 1.409013 5 O -0.887267 6 N -0.484836 9 O -0.794485 10 C 0.057010 Electronic spatial extent (au): = 892.9862 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4341 Y= -2.2912 Z= 0.7852 Tot= 2.8148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0624 YY= -43.6365 ZZ= -45.2147 XY= -7.5681 XZ= -0.6962 YZ= -2.6780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4245 YY= 6.0013 ZZ= 4.4232 XY= -7.5681 XZ= -0.6962 YZ= -2.6780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7579 YYY= -6.2738 ZZZ= 1.0412 XYY= -17.9500 XXY= -5.4942 XXZ= 2.0184 XZZ= -0.4458 YZZ= 0.6950 YYZ= 1.5490 XYZ= 2.1541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.6271 YYYY= -347.6400 ZZZZ= -78.1604 XXXY= -17.1149 XXXZ= -5.8630 YYYX= -16.9526 YYYZ= -16.0969 ZZZX= 2.2446 ZZZY= -2.0833 XXYY= -181.2707 XXZZ= -126.1294 YYZZ= -74.8450 XXYZ= -4.2672 YYXZ= 0.3705 ZZXY= 1.8927 N-N= 3.774680576856D+02 E-N=-1.728432993193D+03 KE= 4.146263398155D+02 Exact polarizability: 85.763 0.722 68.884 2.228 -1.844 47.459 Approx polarizability: 124.155 6.188 97.102 5.423 -3.727 70.805 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 0.000117831 -0.000098979 0.000543389 2 6 -0.000057453 0.000007474 0.000016749 3 7 0.000000665 0.000018120 -0.000005311 4 6 -0.000001939 -0.000009319 0.000006559 5 8 -0.000000162 0.000002419 0.000001358 6 7 0.000007257 0.000014987 -0.000025228 7 1 0.000017055 0.000002280 -0.000003798 8 1 0.000000433 -0.000003478 0.000002643 9 8 0.000026777 0.000013824 -0.000008464 10 6 -0.000031183 -0.005407844 0.004849887 11 1 0.001449835 0.000620884 0.000307138 12 1 -0.000370257 0.004664169 -0.001221636 13 1 -0.001046609 0.000135701 -0.003949373 14 1 -0.000112249 0.000039762 -0.000513914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407844 RMS 0.001512235 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4734601653 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000126 -0.000071 -0.000092 Rot= 1.000000 -0.000017 -0.000023 0.000022 Ang= -0.00 deg. 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) = -416.170161438 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55563093D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.35D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.00D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.92D-01 7.76D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.41D-03 7.87D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.52D-06 3.30D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.68D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.93D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.40D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.34 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 -- -19.12621 -19.11335 -14.37693 -14.36178 -10.32474 Alpha occ. eigenvalues -- -10.30697 -10.25090 -10.18940 -1.09386 -1.06803 Alpha occ. eigenvalues -- -0.99551 -0.92374 -0.79526 -0.69540 -0.66598 Alpha occ. eigenvalues -- -0.62796 -0.54506 -0.52588 -0.51353 -0.47499 Alpha occ. eigenvalues -- -0.46428 -0.45107 -0.42403 -0.42114 -0.40488 Alpha occ. eigenvalues -- -0.39839 -0.31035 -0.30819 -0.28797 -0.28202 Alpha virt. eigenvalues -- -0.03255 -0.00873 0.00961 0.01658 0.02331 Alpha virt. eigenvalues -- 0.03124 0.04740 0.05063 0.05735 0.06168 Alpha virt. eigenvalues -- 0.06960 0.08586 0.09144 0.09370 0.10304 Alpha virt. eigenvalues -- 0.11597 0.12242 0.13662 0.14234 0.14404 Alpha virt. eigenvalues -- 0.15639 0.16509 0.17077 0.17903 0.19446 Alpha virt. eigenvalues -- 0.20057 0.20913 0.21358 0.22870 0.23706 Alpha virt. eigenvalues -- 0.24539 0.26008 0.26093 0.26497 0.27393 Alpha virt. eigenvalues -- 0.28794 0.29691 0.30587 0.31142 0.31406 Alpha virt. eigenvalues -- 0.31980 0.32453 0.33537 0.35827 0.38241 Alpha virt. eigenvalues -- 0.39894 0.40589 0.43986 0.45513 0.46094 Alpha virt. eigenvalues -- 0.48576 0.51459 0.52984 0.55612 0.55904 Alpha virt. eigenvalues -- 0.57476 0.59320 0.60956 0.61243 0.63264 Alpha virt. eigenvalues -- 0.63966 0.65245 0.66318 0.67356 0.69769 Alpha virt. eigenvalues -- 0.71316 0.72212 0.72285 0.75618 0.77423 Alpha virt. eigenvalues -- 0.79124 0.80831 0.83163 0.83847 0.84979 Alpha virt. eigenvalues -- 0.86417 0.91545 0.93109 0.95088 0.96205 Alpha virt. eigenvalues -- 1.00296 1.01775 1.02256 1.06702 1.07206 Alpha virt. eigenvalues -- 1.10627 1.10800 1.11401 1.12478 1.14802 Alpha virt. eigenvalues -- 1.15487 1.15735 1.19166 1.22073 1.23551 Alpha virt. eigenvalues -- 1.24664 1.27206 1.30470 1.31522 1.34603 Alpha virt. eigenvalues -- 1.36544 1.37948 1.40476 1.42471 1.45952 Alpha virt. eigenvalues -- 1.47531 1.50706 1.53912 1.59655 1.61846 Alpha virt. eigenvalues -- 1.65438 1.66877 1.71182 1.73135 1.74046 Alpha virt. eigenvalues -- 1.76853 1.81616 1.84281 1.85473 1.87546 Alpha virt. eigenvalues -- 1.89972 1.91851 1.93353 1.97105 1.99547 Alpha virt. eigenvalues -- 2.04084 2.09627 2.13652 2.17945 2.21251 Alpha virt. eigenvalues -- 2.23129 2.25676 2.27823 2.34744 2.37256 Alpha virt. eigenvalues -- 2.41852 2.45098 2.45681 2.55583 2.58780 Alpha virt. eigenvalues -- 2.61725 2.63315 2.65842 2.68527 2.72535 Alpha virt. eigenvalues -- 2.76428 2.79293 2.82906 2.85338 2.89235 Alpha virt. eigenvalues -- 2.91608 2.93881 3.06710 3.14795 3.22238 Alpha virt. eigenvalues -- 3.26096 3.26664 3.30913 3.32567 3.33229 Alpha virt. eigenvalues -- 3.39325 3.41922 3.44030 3.47496 3.49332 Alpha virt. eigenvalues -- 3.50845 3.52213 3.53296 3.57886 3.59087 Alpha virt. eigenvalues -- 3.63140 3.64160 3.66802 3.71349 3.75167 Alpha virt. eigenvalues -- 3.83150 3.89107 3.91945 3.99200 4.10293 Alpha virt. eigenvalues -- 4.20397 4.23804 4.26937 4.44017 4.85048 Alpha virt. eigenvalues -- 4.93295 4.93591 4.96531 4.98634 5.02187 Alpha virt. eigenvalues -- 5.02906 5.06316 5.08128 5.09529 5.12043 Alpha virt. eigenvalues -- 5.14691 5.28155 5.34918 5.38029 5.58141 Alpha virt. eigenvalues -- 5.65309 5.72494 6.08843 6.18977 6.81039 Alpha virt. eigenvalues -- 6.83433 6.84872 6.87302 7.06698 7.08399 Alpha virt. eigenvalues -- 7.22196 7.23190 7.28262 7.29831 23.89540 Alpha virt. eigenvalues -- 23.97762 24.02369 24.19552 35.58626 35.67980 Alpha virt. eigenvalues -- 50.02614 50.06866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348530 -0.115482 0.013022 -0.104347 0.020562 0.283277 2 C -0.115482 5.165740 0.341366 -0.035514 -0.003493 0.006767 3 N 0.013022 0.341366 6.411087 0.355235 -0.030635 -0.050318 4 C -0.104347 -0.035514 0.355235 4.535774 0.337854 0.435542 5 O 0.020562 -0.003493 -0.030635 0.337854 8.208270 -0.057253 6 N 0.283277 0.006767 -0.050318 0.435542 -0.057253 6.482167 7 H -0.065271 0.026722 0.003085 -0.041474 0.009474 0.395992 8 H 0.002139 -0.033365 0.381817 -0.039843 0.007259 0.009887 9 O 0.049604 0.308662 -0.051764 0.005308 0.000663 -0.000068 10 C 0.035498 0.040303 -0.012817 -0.022770 0.004132 -0.049995 11 H -0.016831 -0.013383 -0.000550 0.001470 0.000021 0.006424 12 H -0.053418 0.014788 -0.000485 -0.001782 0.000034 -0.003979 13 H -0.026628 -0.007073 0.000770 -0.002113 -0.000152 -0.001329 14 H 0.482948 -0.071096 0.007403 0.000586 0.001522 -0.069699 7 8 9 10 11 12 1 C -0.065271 0.002139 0.049604 0.035498 -0.016831 -0.053418 2 C 0.026722 -0.033365 0.308662 0.040303 -0.013383 0.014788 3 N 0.003085 0.381817 -0.051764 -0.012817 -0.000550 -0.000485 4 C -0.041474 -0.039843 0.005308 -0.022770 0.001470 -0.001782 5 O 0.009474 0.007259 0.000663 0.004132 0.000021 0.000034 6 N 0.395992 0.009887 -0.000068 -0.049995 0.006424 -0.003979 7 H 0.419438 0.000059 -0.000330 0.002329 -0.000169 0.001904 8 H 0.000059 0.394048 0.010326 0.003519 -0.000050 0.000036 9 O -0.000330 0.010326 8.186746 -0.040732 0.001346 -0.000170 10 C 0.002329 0.003519 -0.040732 5.290687 0.404934 0.414917 11 H -0.000169 -0.000050 0.001346 0.404934 0.514318 -0.026464 12 H 0.001904 0.000036 -0.000170 0.414917 -0.026464 0.567406 13 H 0.000201 -0.000105 0.000155 0.410317 -0.024474 -0.029275 14 H -0.003347 -0.000279 -0.005032 -0.050554 -0.002818 -0.006566 13 14 1 C -0.026628 0.482948 2 C -0.007073 -0.071096 3 N 0.000770 0.007403 4 C -0.002113 0.000586 5 O -0.000152 0.001522 6 N -0.001329 -0.069699 7 H 0.000201 -0.003347 8 H -0.000105 -0.000279 9 O 0.000155 -0.005032 10 C 0.410317 -0.050554 11 H -0.024474 -0.002818 12 H -0.029275 -0.006566 13 H 0.536610 0.006507 14 H 0.006507 0.592395 Mulliken charges: 1 1 C 0.146397 2 C 0.375059 3 N -0.367218 4 C 0.576073 5 O -0.498255 6 N -0.387414 7 H 0.251387 8 H 0.264551 9 O -0.464712 10 C -0.429766 11 H 0.156227 12 H 0.123055 13 H 0.136588 14 H 0.118029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264426 2 C 0.375059 3 N -0.102667 4 C 0.576073 5 O -0.498255 6 N -0.136027 9 O -0.464712 10 C -0.013896 APT charges: 1 1 C 0.243908 2 C 1.064278 3 N -0.808732 4 C 1.408979 5 O -0.887106 6 N -0.696540 7 H 0.212351 8 H 0.232990 9 O -0.794617 10 C 0.043208 11 H 0.018198 12 H -0.007881 13 H 0.003428 14 H -0.032464 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211444 2 C 1.064278 3 N -0.575742 4 C 1.408979 5 O -0.887106 6 N -0.484189 9 O -0.794617 10 C 0.056953 Electronic spatial extent (au): = 892.9088 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4379 Y= -2.2944 Z= 0.7923 Tot= 2.8213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0512 YY= -43.6282 ZZ= -45.2180 XY= -7.5823 XZ= -0.6815 YZ= -2.6872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4188 YY= 6.0043 ZZ= 4.4145 XY= -7.5823 XZ= -0.6815 YZ= -2.6872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8188 YYY= -6.2996 ZZZ= 1.0846 XYY= -17.9126 XXY= -5.5436 XXZ= 2.0636 XZZ= -0.4442 YZZ= 0.6946 YYZ= 1.5789 XYZ= 2.1373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.3064 YYYY= -347.4603 ZZZZ= -78.3471 XXXY= -17.3075 XXXZ= -5.7335 YYYX= -17.0410 YYYZ= -16.1833 ZZZX= 2.3168 ZZZY= -2.1426 XXYY= -181.1079 XXZZ= -126.1441 YYZZ= -74.8629 XXYZ= -4.3191 YYXZ= 0.4148 ZZXY= 1.8857 N-N= 3.774734601653D+02 E-N=-1.728445911319D+03 KE= 4.146284866220D+02 Exact polarizability: 85.664 0.729 68.779 2.215 -1.813 47.587 Approx polarizability: 124.036 6.154 96.944 5.443 -3.704 71.003 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 -0.000182534 -0.000005125 -0.000428155 2 6 -0.000043836 -0.000016635 0.000003768 3 7 0.000018192 0.000007375 0.000000104 4 6 0.000015773 -0.000024291 0.000010365 5 8 -0.000003293 0.000003146 -0.000001064 6 7 0.000037586 0.000008887 0.000020149 7 1 0.000000455 -0.000001143 -0.000005470 8 1 0.000001395 -0.000001288 -0.000000512 9 8 0.000033672 0.000004888 -0.000001467 10 6 -0.005633895 -0.003241686 -0.003676710 11 1 0.005039732 0.002514205 0.000725734 12 1 -0.000171073 0.001021609 -0.000359516 13 1 0.000799194 -0.000252023 0.003326221 14 1 0.000088633 -0.000017919 0.000386555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005633895 RMS 0.001553517 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4596759063 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000126 0.000071 0.000092 Rot= 1.000000 0.000017 0.000023 -0.000022 Ang= 0.00 deg. 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) = -416.170162559 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55428940D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.38D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.06D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.96D-01 7.75D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.45D-03 7.86D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.67D-06 3.31D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.71D-08 1.62D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 2.00D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.68D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.38 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 -- -19.12617 -19.11338 -14.37694 -14.36183 -10.32478 Alpha occ. eigenvalues -- -10.30695 -10.25098 -10.18960 -1.09386 -1.06801 Alpha occ. eigenvalues -- -0.99554 -0.92378 -0.79508 -0.69533 -0.66596 Alpha occ. eigenvalues -- -0.62790 -0.54498 -0.52590 -0.51357 -0.47522 Alpha occ. eigenvalues -- -0.46410 -0.45122 -0.42410 -0.41964 -0.40458 Alpha occ. eigenvalues -- -0.39921 -0.31036 -0.30819 -0.28799 -0.28199 Alpha virt. eigenvalues -- -0.03257 -0.00879 0.00962 0.01668 0.02332 Alpha virt. eigenvalues -- 0.03124 0.04736 0.05064 0.05735 0.06154 Alpha virt. eigenvalues -- 0.06955 0.08604 0.09090 0.09369 0.10357 Alpha virt. eigenvalues -- 0.11587 0.12238 0.13633 0.14256 0.14370 Alpha virt. eigenvalues -- 0.15669 0.16456 0.17102 0.17929 0.19417 Alpha virt. eigenvalues -- 0.20038 0.20911 0.21367 0.22868 0.23705 Alpha virt. eigenvalues -- 0.24483 0.26014 0.26085 0.26503 0.27395 Alpha virt. eigenvalues -- 0.28799 0.29715 0.30585 0.31163 0.31408 Alpha virt. eigenvalues -- 0.31979 0.32453 0.33536 0.35793 0.38205 Alpha virt. eigenvalues -- 0.39903 0.40580 0.44018 0.45516 0.46106 Alpha virt. eigenvalues -- 0.48573 0.51423 0.52994 0.55596 0.55899 Alpha virt. eigenvalues -- 0.57468 0.59479 0.60830 0.61290 0.63260 Alpha virt. eigenvalues -- 0.63947 0.65217 0.66264 0.67343 0.69797 Alpha virt. eigenvalues -- 0.71324 0.72137 0.72248 0.75639 0.77429 Alpha virt. eigenvalues -- 0.79137 0.80831 0.83151 0.83845 0.84979 Alpha virt. eigenvalues -- 0.86431 0.91560 0.93089 0.95085 0.96189 Alpha virt. eigenvalues -- 1.00295 1.01778 1.02268 1.06679 1.07203 Alpha virt. eigenvalues -- 1.10629 1.10787 1.11398 1.12477 1.14808 Alpha virt. eigenvalues -- 1.15474 1.15754 1.19140 1.22091 1.23552 Alpha virt. eigenvalues -- 1.24622 1.27240 1.30468 1.31531 1.34620 Alpha virt. eigenvalues -- 1.36558 1.37933 1.40436 1.42471 1.45902 Alpha virt. eigenvalues -- 1.47519 1.50699 1.53900 1.59661 1.61816 Alpha virt. eigenvalues -- 1.65434 1.66878 1.71173 1.73141 1.73991 Alpha virt. eigenvalues -- 1.76881 1.81555 1.84277 1.85458 1.87448 Alpha virt. eigenvalues -- 1.89971 1.91815 1.93329 1.97232 1.99511 Alpha virt. eigenvalues -- 2.04031 2.09638 2.13460 2.17802 2.21266 Alpha virt. eigenvalues -- 2.22881 2.25660 2.27942 2.34464 2.37331 Alpha virt. eigenvalues -- 2.42159 2.44901 2.45493 2.55593 2.58777 Alpha virt. eigenvalues -- 2.61763 2.63310 2.65877 2.68533 2.72612 Alpha virt. eigenvalues -- 2.76403 2.79314 2.82889 2.85376 2.89201 Alpha virt. eigenvalues -- 2.91580 2.93887 3.06632 3.14662 3.22154 Alpha virt. eigenvalues -- 3.26229 3.26867 3.30913 3.32559 3.33222 Alpha virt. eigenvalues -- 3.39309 3.41904 3.43982 3.47546 3.49318 Alpha virt. eigenvalues -- 3.50857 3.52245 3.53360 3.57867 3.59036 Alpha virt. eigenvalues -- 3.63148 3.64154 3.66833 3.71279 3.75113 Alpha virt. eigenvalues -- 3.83157 3.89095 3.91901 3.99052 4.10333 Alpha virt. eigenvalues -- 4.21387 4.22196 4.27048 4.44007 4.85046 Alpha virt. eigenvalues -- 4.93298 4.93589 4.96526 4.98604 5.02187 Alpha virt. eigenvalues -- 5.02902 5.06314 5.08133 5.09530 5.12044 Alpha virt. eigenvalues -- 5.14680 5.28151 5.34911 5.38034 5.58133 Alpha virt. eigenvalues -- 5.65300 5.72493 6.08843 6.18982 6.81040 Alpha virt. eigenvalues -- 6.83430 6.84874 6.87298 7.06701 7.08398 Alpha virt. eigenvalues -- 7.22198 7.23191 7.28268 7.29829 23.89497 Alpha virt. eigenvalues -- 23.97583 24.02269 24.19534 35.58627 35.67975 Alpha virt. eigenvalues -- 50.02614 50.06865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348043 -0.114638 0.012836 -0.104427 0.020425 0.282853 2 C -0.114638 5.166205 0.341202 -0.035552 -0.003449 0.006262 3 N 0.012836 0.341202 6.411253 0.355369 -0.030663 -0.050256 4 C -0.104427 -0.035552 0.355369 4.535591 0.337900 0.435431 5 O 0.020425 -0.003449 -0.030663 0.337900 8.208255 -0.057189 6 N 0.282853 0.006262 -0.050256 0.435431 -0.057189 6.482292 7 H -0.065191 0.026737 0.003074 -0.041455 0.009472 0.395951 8 H 0.002196 -0.033390 0.381804 -0.039852 0.007256 0.009870 9 O 0.049549 0.308907 -0.051798 0.005305 0.000662 -0.000062 10 C 0.034135 0.039270 -0.012722 -0.022489 0.004145 -0.048585 11 H -0.018475 -0.013655 -0.000545 0.001496 0.000022 0.006481 12 H -0.052633 0.014703 -0.000479 -0.001796 0.000034 -0.004034 13 H -0.025943 -0.006799 0.000744 -0.002092 -0.000155 -0.001233 14 H 0.483091 -0.070919 0.007408 0.000652 0.001517 -0.069718 7 8 9 10 11 12 1 C -0.065191 0.002196 0.049549 0.034135 -0.018475 -0.052633 2 C 0.026737 -0.033390 0.308907 0.039270 -0.013655 0.014703 3 N 0.003074 0.381804 -0.051798 -0.012722 -0.000545 -0.000479 4 C -0.041455 -0.039852 0.005305 -0.022489 0.001496 -0.001796 5 O 0.009472 0.007256 0.000662 0.004145 0.000022 0.000034 6 N 0.395951 0.009870 -0.000062 -0.048585 0.006481 -0.004034 7 H 0.419431 0.000059 -0.000330 0.002236 -0.000165 0.001888 8 H 0.000059 0.394047 0.010332 0.003510 -0.000051 0.000037 9 O -0.000330 0.010332 8.186630 -0.040719 0.001286 -0.000174 10 C 0.002236 0.003510 -0.040719 5.293972 0.405046 0.414503 11 H -0.000165 -0.000051 0.001286 0.405046 0.515297 -0.026367 12 H 0.001888 0.000037 -0.000174 0.414503 -0.026367 0.567140 13 H 0.000204 -0.000103 0.000183 0.410292 -0.024402 -0.029465 14 H -0.003350 -0.000280 -0.005041 -0.051091 -0.002754 -0.006573 13 14 1 C -0.025943 0.483091 2 C -0.006799 -0.070919 3 N 0.000744 0.007408 4 C -0.002092 0.000652 5 O -0.000155 0.001517 6 N -0.001233 -0.069718 7 H 0.000204 -0.003350 8 H -0.000103 -0.000280 9 O 0.000183 -0.005041 10 C 0.410292 -0.051091 11 H -0.024402 -0.002754 12 H -0.029465 -0.006573 13 H 0.535888 0.006537 14 H 0.006537 0.592327 Mulliken charges: 1 1 C 0.148178 2 C 0.375116 3 N -0.367226 4 C 0.575918 5 O -0.498231 6 N -0.388065 7 H 0.251438 8 H 0.264566 9 O -0.464730 10 C -0.431503 11 H 0.156786 12 H 0.123216 13 H 0.136343 14 H 0.118194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266371 2 C 0.375116 3 N -0.102660 4 C 0.575918 5 O -0.498231 6 N -0.136627 9 O -0.464730 10 C -0.015157 APT charges: 1 1 C 0.245050 2 C 1.063441 3 N -0.808454 4 C 1.409189 5 O -0.887455 6 N -0.697940 7 H 0.212404 8 H 0.233000 9 O -0.793993 10 C 0.043388 11 H 0.016655 12 H -0.007350 13 H 0.004534 14 H -0.032469 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212581 2 C 1.063441 3 N -0.575453 4 C 1.409189 5 O -0.887455 6 N -0.485537 9 O -0.793993 10 C 0.057227 Electronic spatial extent (au): = 892.9959 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4311 Y= -2.2972 Z= 0.7863 Tot= 2.8184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0716 YY= -43.6202 ZZ= -45.2187 XY= -7.5733 XZ= -0.6912 YZ= -2.6755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4348 YY= 6.0166 ZZ= 4.4182 XY= -7.5733 XZ= -0.6912 YZ= -2.6755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7160 YYY= -6.3532 ZZZ= 1.0514 XYY= -17.9393 XXY= -5.5020 XXZ= 2.0369 XZZ= -0.4682 YZZ= 0.6785 YYZ= 1.5395 XYZ= 2.1560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9307 YYYY= -347.2569 ZZZZ= -78.1806 XXXY= -17.1525 XXXZ= -5.7975 YYYX= -17.0813 YYYZ= -16.0754 ZZZX= 2.2720 ZZZY= -2.0966 XXYY= -181.2562 XXZZ= -126.2314 YYZZ= -74.7753 XXYZ= -4.2764 YYXZ= 0.3577 ZZXY= 1.8640 N-N= 3.774596759063D+02 E-N=-1.728415412450D+03 KE= 4.146235095323D+02 Exact polarizability: 85.919 0.795 68.747 2.229 -1.814 47.469 Approx polarizability: 124.374 6.297 96.945 5.440 -3.673 70.818 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 0.000184437 0.000005021 0.000425143 2 6 0.000044253 0.000017241 -0.000003061 3 7 -0.000018429 -0.000007775 0.000001705 4 6 -0.000016208 0.000025161 -0.000009712 5 8 0.000003768 -0.000003285 0.000002911 6 7 -0.000036937 -0.000009752 -0.000020521 7 1 -0.000000098 0.000000711 0.000004749 8 1 -0.000001461 0.000001456 0.000003141 9 8 -0.000034137 -0.000005146 0.000002661 10 6 0.005400060 0.003116932 0.003750064 11 1 -0.004791484 -0.002390719 -0.000695164 12 1 0.000174911 -0.001030287 0.000361131 13 1 -0.000821416 0.000263842 -0.003437090 14 1 -0.000087260 0.000016600 -0.000385956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400060 RMS 0.001513863 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4240701848 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000058 0.000137 -0.000038 Rot= 1.000000 0.000004 0.000002 0.000002 Ang= 0.00 deg. 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) = -416.170140303 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55345361D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.03D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.60D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.44D-03 7.27D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 2.97D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.70D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.60D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12606 -19.11329 -14.37761 -14.36170 -10.32467 Alpha occ. eigenvalues -- -10.30683 -10.25089 -10.18946 -1.09371 -1.06792 Alpha occ. eigenvalues -- -0.99542 -0.92306 -0.79512 -0.69478 -0.66527 Alpha occ. eigenvalues -- -0.62759 -0.54479 -0.52497 -0.51347 -0.47491 Alpha occ. eigenvalues -- -0.46410 -0.45108 -0.42397 -0.42032 -0.40462 Alpha occ. eigenvalues -- -0.39876 -0.31030 -0.30802 -0.28789 -0.28191 Alpha virt. eigenvalues -- -0.03248 -0.00882 0.00926 0.01667 0.02333 Alpha virt. eigenvalues -- 0.03128 0.04692 0.05066 0.05734 0.06163 Alpha virt. eigenvalues -- 0.06957 0.08563 0.09113 0.09371 0.10330 Alpha virt. eigenvalues -- 0.11590 0.12240 0.13606 0.14253 0.14366 Alpha virt. eigenvalues -- 0.15656 0.16486 0.17084 0.17919 0.19402 Alpha virt. eigenvalues -- 0.20042 0.20914 0.21349 0.22872 0.23698 Alpha virt. eigenvalues -- 0.24509 0.26013 0.26090 0.26493 0.27397 Alpha virt. eigenvalues -- 0.28794 0.29706 0.30574 0.31156 0.31373 Alpha virt. eigenvalues -- 0.31977 0.32450 0.33536 0.35799 0.38229 Alpha virt. eigenvalues -- 0.39903 0.40584 0.44017 0.45522 0.46131 Alpha virt. eigenvalues -- 0.48575 0.51445 0.53023 0.55594 0.55798 Alpha virt. eigenvalues -- 0.57479 0.59404 0.60861 0.61232 0.63244 Alpha virt. eigenvalues -- 0.63959 0.65170 0.66291 0.67349 0.69728 Alpha virt. eigenvalues -- 0.71213 0.72178 0.72221 0.75624 0.77429 Alpha virt. eigenvalues -- 0.79134 0.80826 0.83143 0.83859 0.84971 Alpha virt. eigenvalues -- 0.86437 0.91562 0.93115 0.95092 0.96204 Alpha virt. eigenvalues -- 1.00362 1.01809 1.02262 1.06706 1.07233 Alpha virt. eigenvalues -- 1.10639 1.10793 1.11388 1.12473 1.14812 Alpha virt. eigenvalues -- 1.15499 1.15763 1.19191 1.22110 1.23558 Alpha virt. eigenvalues -- 1.24658 1.27226 1.30379 1.31533 1.34633 Alpha virt. eigenvalues -- 1.36555 1.37941 1.40456 1.42422 1.45903 Alpha virt. eigenvalues -- 1.47503 1.50715 1.53919 1.59637 1.61862 Alpha virt. eigenvalues -- 1.65430 1.66839 1.71157 1.73139 1.74019 Alpha virt. eigenvalues -- 1.76716 1.81530 1.84044 1.85411 1.87508 Alpha virt. eigenvalues -- 1.89850 1.91879 1.93284 1.97169 1.99554 Alpha virt. eigenvalues -- 2.04011 2.09503 2.13549 2.17823 2.21274 Alpha virt. eigenvalues -- 2.22921 2.25613 2.27754 2.34543 2.37132 Alpha virt. eigenvalues -- 2.41801 2.45033 2.45431 2.55557 2.58460 Alpha virt. eigenvalues -- 2.61555 2.63322 2.65868 2.68557 2.72280 Alpha virt. eigenvalues -- 2.76480 2.79197 2.82865 2.85232 2.89196 Alpha virt. eigenvalues -- 2.91558 2.93648 3.06256 3.14632 3.22184 Alpha virt. eigenvalues -- 3.26165 3.26733 3.30874 3.32564 3.33207 Alpha virt. eigenvalues -- 3.39307 3.41903 3.43990 3.47531 3.49187 Alpha virt. eigenvalues -- 3.50869 3.52218 3.53279 3.57886 3.59060 Alpha virt. eigenvalues -- 3.63129 3.64098 3.66821 3.71329 3.74947 Alpha virt. eigenvalues -- 3.83141 3.89105 3.91913 3.99129 4.10304 Alpha virt. eigenvalues -- 4.21115 4.22804 4.26968 4.44005 4.84958 Alpha virt. eigenvalues -- 4.92190 4.93554 4.96659 4.98585 5.02188 Alpha virt. eigenvalues -- 5.02924 5.06072 5.08152 5.09522 5.12013 Alpha virt. eigenvalues -- 5.14634 5.28265 5.34764 5.38059 5.57818 Alpha virt. eigenvalues -- 5.65310 5.73074 6.08831 6.18960 6.81051 Alpha virt. eigenvalues -- 6.83444 6.84878 6.87299 7.06689 7.08408 Alpha virt. eigenvalues -- 7.22206 7.23198 7.28256 7.29803 23.89518 Alpha virt. eigenvalues -- 23.97675 24.02330 24.19452 35.58035 35.67855 Alpha virt. eigenvalues -- 50.02617 50.06869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347441 -0.114886 0.013174 -0.105106 0.020495 0.283396 2 C -0.114886 5.166594 0.340063 -0.035050 -0.003449 0.006262 3 N 0.013174 0.340063 6.418422 0.353622 -0.030247 -0.050042 4 C -0.105106 -0.035050 0.353622 4.537133 0.337588 0.434987 5 O 0.020495 -0.003449 -0.030247 0.337588 8.208387 -0.057152 6 N 0.283396 0.006262 -0.050042 0.434987 -0.057152 6.482562 7 H -0.065364 0.026755 0.003041 -0.041444 0.009469 0.396014 8 H 0.002351 -0.033553 0.380458 -0.040150 0.007229 0.009888 9 O 0.049676 0.308539 -0.051516 0.005378 0.000668 -0.000074 10 C 0.035204 0.039649 -0.012853 -0.022369 0.004136 -0.049386 11 H -0.017610 -0.013526 -0.000551 0.001483 0.000021 0.006449 12 H -0.053010 0.014732 -0.000476 -0.001796 0.000034 -0.004008 13 H -0.026319 -0.006921 0.000750 -0.002094 -0.000154 -0.001276 14 H 0.482959 -0.071010 0.007400 0.000670 0.001520 -0.069719 7 8 9 10 11 12 1 C -0.065364 0.002351 0.049676 0.035204 -0.017610 -0.053010 2 C 0.026755 -0.033553 0.308539 0.039649 -0.013526 0.014732 3 N 0.003041 0.380458 -0.051516 -0.012853 -0.000551 -0.000476 4 C -0.041444 -0.040150 0.005378 -0.022369 0.001483 -0.001796 5 O 0.009469 0.007229 0.000668 0.004136 0.000021 0.000034 6 N 0.396014 0.009888 -0.000074 -0.049386 0.006449 -0.004008 7 H 0.419539 0.000059 -0.000331 0.002324 -0.000167 0.001898 8 H 0.000059 0.393011 0.010359 0.003423 -0.000050 0.000036 9 O -0.000331 0.010359 8.186960 -0.040821 0.001313 -0.000172 10 C 0.002324 0.003423 -0.040821 5.292120 0.404967 0.414703 11 H -0.000167 -0.000050 0.001313 0.404967 0.514797 -0.026421 12 H 0.001898 0.000036 -0.000172 0.414703 -0.026421 0.567304 13 H 0.000203 -0.000103 0.000170 0.410320 -0.024444 -0.029373 14 H -0.003351 -0.000278 -0.005032 -0.050816 -0.002786 -0.006570 13 14 1 C -0.026319 0.482959 2 C -0.006921 -0.071010 3 N 0.000750 0.007400 4 C -0.002094 0.000670 5 O -0.000154 0.001520 6 N -0.001276 -0.069719 7 H 0.000203 -0.003351 8 H -0.000103 -0.000278 9 O 0.000170 -0.005032 10 C 0.410320 -0.050816 11 H -0.024444 -0.002786 12 H -0.029373 -0.006570 13 H 0.536260 0.006524 14 H 0.006524 0.592401 Mulliken charges: 1 1 C 0.147599 2 C 0.375800 3 N -0.371246 4 C 0.577148 5 O -0.498544 6 N -0.387904 7 H 0.251354 8 H 0.267322 9 O -0.465116 10 C -0.430600 11 H 0.156524 12 H 0.123118 13 H 0.136458 14 H 0.118088 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265687 2 C 0.375800 3 N -0.103924 4 C 0.577148 5 O -0.498544 6 N -0.136549 9 O -0.465116 10 C -0.014500 APT charges: 1 1 C 0.244400 2 C 1.062915 3 N -0.806688 4 C 1.408558 5 O -0.887027 6 N -0.697567 7 H 0.212288 8 H 0.232976 9 O -0.794234 10 C 0.043181 11 H 0.017442 12 H -0.007661 13 H 0.003985 14 H -0.032571 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211829 2 C 1.062915 3 N -0.573711 4 C 1.408558 5 O -0.887027 6 N -0.485278 9 O -0.794234 10 C 0.056948 Electronic spatial extent (au): = 893.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4282 Y= -2.2837 Z= 0.7859 Tot= 2.8058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0661 YY= -43.5913 ZZ= -45.2267 XY= -7.6069 XZ= -0.6802 YZ= -2.6928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4381 YY= 6.0368 ZZ= 4.4013 XY= -7.6069 XZ= -0.6802 YZ= -2.6928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7809 YYY= -6.2177 ZZZ= 1.0776 XYY= -18.0033 XXY= -5.5025 XXZ= 2.0449 XZZ= -0.4509 YZZ= 0.6755 YYZ= 1.5228 XYZ= 2.1648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7371 YYYY= -347.1960 ZZZZ= -78.2921 XXXY= -17.2359 XXXZ= -5.7678 YYYX= -17.2607 YYYZ= -16.2066 ZZZX= 2.2824 ZZZY= -2.0987 XXYY= -181.1351 XXZZ= -126.2063 YYZZ= -74.8503 XXYZ= -4.3172 YYXZ= 0.4397 ZZXY= 1.8832 N-N= 3.774240701848D+02 E-N=-1.728343391928D+03 KE= 4.146117181675D+02 Exact polarizability: 85.858 0.700 68.914 2.240 -1.845 47.549 Approx polarizability: 124.316 6.160 97.144 5.468 -3.733 70.943 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 0.000022086 -0.000049406 0.000013220 2 6 0.000151523 -0.000056009 0.000035148 3 7 -0.003645399 0.008133713 -0.002213802 4 6 -0.000057768 -0.000157280 0.000021822 5 8 -0.000016800 0.000017003 -0.000005980 6 7 0.000100776 0.000171553 -0.000089789 7 1 -0.000102806 -0.000288972 0.000106432 8 1 0.003528081 -0.007824088 0.002145271 9 8 0.000030453 0.000045405 -0.000004437 10 6 -0.000004262 0.000010372 -0.000002337 11 1 -0.000000710 0.000000933 -0.000000637 12 1 -0.000000878 -0.000007824 0.000001154 13 1 -0.000000471 0.000000656 -0.000000182 14 1 -0.000003822 0.000003945 -0.000005882 ------------------------------------------------------------------- Cartesian Forces: Max 0.008133713 RMS 0.001968979 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5093967020 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000058 -0.000137 0.000038 Rot= 1.000000 -0.000004 -0.000002 -0.000002 Ang= -0.00 deg. 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) = -416.170136463 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55661229D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.04D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.89D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 8.24D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.61D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.61D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12632 -19.11344 -14.37623 -14.36192 -10.32485 Alpha occ. eigenvalues -- -10.30710 -10.25099 -10.18956 -1.09401 -1.06812 Alpha occ. eigenvalues -- -0.99563 -0.92449 -0.79521 -0.69597 -0.66667 Alpha occ. eigenvalues -- -0.62825 -0.54527 -0.52678 -0.51362 -0.47527 Alpha occ. eigenvalues -- -0.46427 -0.45120 -0.42413 -0.42046 -0.40482 Alpha occ. eigenvalues -- -0.39890 -0.31041 -0.30835 -0.28806 -0.28209 Alpha virt. eigenvalues -- -0.03265 -0.00871 0.00994 0.01659 0.02330 Alpha virt. eigenvalues -- 0.03119 0.04783 0.05062 0.05736 0.06160 Alpha virt. eigenvalues -- 0.06958 0.08626 0.09123 0.09369 0.10331 Alpha virt. eigenvalues -- 0.11594 0.12240 0.13685 0.14236 0.14412 Alpha virt. eigenvalues -- 0.15653 0.16481 0.17094 0.17912 0.19462 Alpha virt. eigenvalues -- 0.20053 0.20910 0.21378 0.22867 0.23713 Alpha virt. eigenvalues -- 0.24511 0.26005 0.26092 0.26510 0.27390 Alpha virt. eigenvalues -- 0.28798 0.29700 0.30597 0.31147 0.31444 Alpha virt. eigenvalues -- 0.31982 0.32462 0.33537 0.35823 0.38217 Alpha virt. eigenvalues -- 0.39893 0.40584 0.43986 0.45503 0.46071 Alpha virt. eigenvalues -- 0.48574 0.51437 0.52955 0.55605 0.56006 Alpha virt. eigenvalues -- 0.57466 0.59397 0.60924 0.61300 0.63283 Alpha virt. eigenvalues -- 0.63949 0.65291 0.66291 0.67350 0.69831 Alpha virt. eigenvalues -- 0.71430 0.72189 0.72305 0.75635 0.77422 Alpha virt. eigenvalues -- 0.79126 0.80839 0.83173 0.83833 0.84988 Alpha virt. eigenvalues -- 0.86411 0.91543 0.93082 0.95080 0.96188 Alpha virt. eigenvalues -- 1.00221 1.01751 1.02263 1.06676 1.07175 Alpha virt. eigenvalues -- 1.10617 1.10794 1.11412 1.12482 1.14798 Alpha virt. eigenvalues -- 1.15461 1.15727 1.19114 1.22055 1.23545 Alpha virt. eigenvalues -- 1.24628 1.27220 1.30559 1.31520 1.34590 Alpha virt. eigenvalues -- 1.36548 1.37941 1.40456 1.42520 1.45952 Alpha virt. eigenvalues -- 1.47549 1.50690 1.53893 1.59676 1.61796 Alpha virt. eigenvalues -- 1.65443 1.66917 1.71199 1.73139 1.74016 Alpha virt. eigenvalues -- 1.77006 1.81635 1.84494 1.85542 1.87487 Alpha virt. eigenvalues -- 1.90086 1.91796 1.93402 1.97169 1.99505 Alpha virt. eigenvalues -- 2.04107 2.09766 2.13580 2.17935 2.21280 Alpha virt. eigenvalues -- 2.23102 2.25790 2.27972 2.34589 2.37424 Alpha virt. eigenvalues -- 2.42202 2.45030 2.45666 2.55618 2.59067 Alpha virt. eigenvalues -- 2.61946 2.63308 2.65864 2.68512 2.72859 Alpha virt. eigenvalues -- 2.76345 2.79440 2.82935 2.85498 2.89238 Alpha virt. eigenvalues -- 2.91636 2.94120 3.07101 3.14828 3.22205 Alpha virt. eigenvalues -- 3.26196 3.26756 3.30954 3.32562 3.33243 Alpha virt. eigenvalues -- 3.39326 3.41922 3.44020 3.47511 3.49463 Alpha virt. eigenvalues -- 3.50834 3.52242 3.53381 3.57871 3.59064 Alpha virt. eigenvalues -- 3.63158 3.64218 3.66813 3.71302 3.75342 Alpha virt. eigenvalues -- 3.83168 3.89101 3.91934 3.99128 4.10327 Alpha virt. eigenvalues -- 4.21109 4.22798 4.26948 4.43991 4.85082 Alpha virt. eigenvalues -- 4.93470 4.94489 4.96385 4.98673 5.02186 Alpha virt. eigenvalues -- 5.02888 5.06627 5.08110 5.09552 5.12091 Alpha virt. eigenvalues -- 5.14759 5.28035 5.35047 5.38002 5.58469 Alpha virt. eigenvalues -- 5.65296 5.71900 6.08855 6.19001 6.81029 Alpha virt. eigenvalues -- 6.83420 6.84868 6.87302 7.06710 7.08389 Alpha virt. eigenvalues -- 7.22188 7.23184 7.28274 7.29858 23.89515 Alpha virt. eigenvalues -- 23.97649 24.02300 24.19635 35.59229 35.68143 Alpha virt. eigenvalues -- 50.02609 50.06863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349111 -0.115186 0.012647 -0.103650 0.020492 0.282738 2 C -0.115186 5.165287 0.342554 -0.036061 -0.003494 0.006782 3 N 0.012647 0.342554 6.403707 0.357098 -0.031042 -0.050579 4 C -0.103650 -0.036061 0.357098 4.534123 0.338157 0.436027 5 O 0.020492 -0.003494 -0.031042 0.338157 8.208140 -0.057290 6 N 0.282738 0.006782 -0.050579 0.436027 -0.057290 6.481868 7 H -0.065099 0.026704 0.003118 -0.041484 0.009478 0.395927 8 H 0.001983 -0.033183 0.383111 -0.039519 0.007289 0.009864 9 O 0.049475 0.309020 -0.052027 0.005232 0.000657 -0.000054 10 C 0.034427 0.039881 -0.012683 -0.022889 0.004141 -0.049197 11 H -0.017693 -0.013530 -0.000543 0.001482 0.000021 0.006452 12 H -0.053040 0.014762 -0.000489 -0.001781 0.000034 -0.004004 13 H -0.026263 -0.006947 0.000765 -0.002114 -0.000153 -0.001283 14 H 0.483065 -0.071002 0.007412 0.000566 0.001518 -0.069693 7 8 9 10 11 12 1 C -0.065099 0.001983 0.049475 0.034427 -0.017693 -0.053040 2 C 0.026704 -0.033183 0.309020 0.039881 -0.013530 0.014762 3 N 0.003118 0.383111 -0.052027 -0.012683 -0.000543 -0.000489 4 C -0.041484 -0.039519 0.005232 -0.022889 0.001482 -0.001781 5 O 0.009478 0.007289 0.000657 0.004141 0.000021 0.000034 6 N 0.395927 0.009864 -0.000054 -0.049197 0.006452 -0.004004 7 H 0.419333 0.000059 -0.000329 0.002240 -0.000167 0.001893 8 H 0.000059 0.395237 0.010300 0.003606 -0.000052 0.000037 9 O -0.000329 0.010300 8.186422 -0.040628 0.001320 -0.000172 10 C 0.002240 0.003606 -0.040628 5.292666 0.405035 0.414702 11 H -0.000167 -0.000052 0.001320 0.405035 0.514776 -0.026411 12 H 0.001893 0.000037 -0.000172 0.414702 -0.026411 0.567246 13 H 0.000203 -0.000104 0.000168 0.410289 -0.024437 -0.029366 14 H -0.003346 -0.000280 -0.005042 -0.050824 -0.002786 -0.006569 13 14 1 C -0.026263 0.483065 2 C -0.006947 -0.071002 3 N 0.000765 0.007412 4 C -0.002114 0.000566 5 O -0.000153 0.001518 6 N -0.001283 -0.069693 7 H 0.000203 -0.003346 8 H -0.000104 -0.000280 9 O 0.000168 -0.005042 10 C 0.410289 -0.050824 11 H -0.024437 -0.002786 12 H -0.029366 -0.006569 13 H 0.536223 0.006521 14 H 0.006521 0.592323 Mulliken charges: 1 1 C 0.146993 2 C 0.374412 3 N -0.363050 4 C 0.574812 5 O -0.497948 6 N -0.387558 7 H 0.251469 8 H 0.261654 9 O -0.464342 10 C -0.430765 11 H 0.156532 12 H 0.123158 13 H 0.136497 14 H 0.118135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265128 2 C 0.374412 3 N -0.101396 4 C 0.574812 5 O -0.497948 6 N -0.136088 9 O -0.464342 10 C -0.014578 APT charges: 1 1 C 0.244570 2 C 1.064782 3 N -0.810449 4 C 1.409600 5 O -0.887522 6 N -0.696915 7 H 0.212466 8 H 0.232974 9 O -0.794368 10 C 0.043374 11 H 0.017438 12 H -0.007571 13 H 0.003988 14 H -0.032368 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212202 2 C 1.064782 3 N -0.577475 4 C 1.409600 5 O -0.887522 6 N -0.484448 9 O -0.794368 10 C 0.057229 Electronic spatial extent (au): = 892.8620 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4410 Y= -2.3079 Z= 0.7927 Tot= 2.8340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0560 YY= -43.6570 ZZ= -45.2098 XY= -7.5489 XZ= -0.6926 YZ= -2.6699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4151 YY= 5.9839 ZZ= 4.4312 XY= -7.5489 XZ= -0.6926 YZ= -2.6699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7554 YYY= -6.4330 ZZZ= 1.0583 XYY= -17.8493 XXY= -5.5433 XXZ= 2.0551 XZZ= -0.4612 YZZ= 0.6977 YYZ= 1.5951 XYZ= 2.1288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4923 YYYY= -347.5174 ZZZZ= -78.2348 XXXY= -17.2268 XXXZ= -5.7646 YYYX= -16.8637 YYYZ= -16.0533 ZZZX= 2.3061 ZZZY= -2.1403 XXYY= -181.2268 XXZZ= -126.1677 YYZZ= -74.7876 XXYZ= -4.2782 YYXZ= 0.3334 ZZXY= 1.8664 N-N= 3.775093967020D+02 E-N=-1.728518663549D+03 KE= 4.146404287531D+02 Exact polarizability: 85.724 0.822 68.616 2.204 -1.782 47.506 Approx polarizability: 124.092 6.287 96.749 5.415 -3.646 70.876 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 -0.000022278 0.000048344 -0.000014052 2 6 -0.000152050 0.000060576 -0.000035175 3 7 0.003885395 -0.008661791 0.002360890 4 6 0.000054558 0.000159128 -0.000021593 5 8 0.000017810 -0.000017390 0.000007894 6 7 -0.000100127 -0.000171137 0.000089241 7 1 0.000102724 0.000287943 -0.000106856 8 1 -0.003765301 0.008347648 -0.002286506 9 8 -0.000030470 -0.000046618 0.000005691 10 6 0.000004090 -0.000009798 0.000000729 11 1 0.000000562 -0.000000691 -0.000000968 12 1 0.000000734 0.000008015 -0.000003474 13 1 -0.000000228 0.000000536 -0.000001094 14 1 0.000004579 -0.000004766 0.000005274 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661791 RMS 0.002098762 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5130480311 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.60D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= 0.000051 0.000129 -0.000046 Rot= 1.000000 -0.000004 0.000002 0.000002 Ang= -0.00 deg. 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) = -416.170135833 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55280281D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.36D+01 4.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.65D+01 9.01D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.93D-01 7.69D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.91D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.59D-06 3.32D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.69D-08 1.65D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.95D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.63D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12624 -19.11348 -14.37697 -14.36107 -10.32487 Alpha occ. eigenvalues -- -10.30701 -10.25100 -10.18955 -1.09396 -1.06811 Alpha occ. eigenvalues -- -0.99568 -0.92444 -0.79544 -0.69565 -0.66692 Alpha occ. eigenvalues -- -0.62802 -0.54514 -0.52667 -0.51417 -0.47514 Alpha occ. eigenvalues -- -0.46431 -0.45121 -0.42412 -0.42044 -0.40477 Alpha occ. eigenvalues -- -0.39887 -0.31045 -0.30826 -0.28815 -0.28209 Alpha virt. eigenvalues -- -0.03260 -0.00848 0.00975 0.01672 0.02348 Alpha virt. eigenvalues -- 0.03112 0.04738 0.05063 0.05756 0.06172 Alpha virt. eigenvalues -- 0.06958 0.08610 0.09119 0.09371 0.10330 Alpha virt. eigenvalues -- 0.11592 0.12268 0.13694 0.14235 0.14398 Alpha virt. eigenvalues -- 0.15654 0.16486 0.17090 0.17920 0.19474 Alpha virt. eigenvalues -- 0.20055 0.20915 0.21366 0.22861 0.23699 Alpha virt. eigenvalues -- 0.24549 0.26007 0.26082 0.26500 0.27391 Alpha virt. eigenvalues -- 0.28811 0.29708 0.30594 0.31150 0.31434 Alpha virt. eigenvalues -- 0.31974 0.32441 0.33544 0.35824 0.38220 Alpha virt. eigenvalues -- 0.39913 0.40581 0.43981 0.45494 0.46090 Alpha virt. eigenvalues -- 0.48566 0.51445 0.53003 0.55683 0.55919 Alpha virt. eigenvalues -- 0.57468 0.59402 0.60911 0.61255 0.63249 Alpha virt. eigenvalues -- 0.64082 0.65271 0.66314 0.67347 0.69824 Alpha virt. eigenvalues -- 0.71357 0.72229 0.72282 0.75622 0.77446 Alpha virt. eigenvalues -- 0.79132 0.80843 0.83160 0.83858 0.84969 Alpha virt. eigenvalues -- 0.86433 0.91553 0.93067 0.95096 0.96143 Alpha virt. eigenvalues -- 1.00281 1.01729 1.02254 1.06714 1.07202 Alpha virt. eigenvalues -- 1.10585 1.10789 1.11402 1.12470 1.14807 Alpha virt. eigenvalues -- 1.15477 1.15741 1.19130 1.22097 1.23536 Alpha virt. eigenvalues -- 1.24631 1.27213 1.30467 1.31543 1.34637 Alpha virt. eigenvalues -- 1.36539 1.37956 1.40456 1.42467 1.45946 Alpha virt. eigenvalues -- 1.47499 1.50736 1.53970 1.59645 1.61858 Alpha virt. eigenvalues -- 1.65434 1.66915 1.71172 1.73131 1.74023 Alpha virt. eigenvalues -- 1.76888 1.81631 1.84290 1.85467 1.87506 Alpha virt. eigenvalues -- 1.89964 1.91845 1.93778 1.97164 1.99827 Alpha virt. eigenvalues -- 2.04081 2.09638 2.13545 2.17908 2.21436 Alpha virt. eigenvalues -- 2.23054 2.25880 2.27892 2.34567 2.37375 Alpha virt. eigenvalues -- 2.42067 2.45153 2.45814 2.55704 2.58786 Alpha virt. eigenvalues -- 2.61782 2.63374 2.65927 2.68670 2.72737 Alpha virt. eigenvalues -- 2.76884 2.79312 2.82894 2.85503 2.89227 Alpha virt. eigenvalues -- 2.91972 2.93908 3.06799 3.14732 3.22194 Alpha virt. eigenvalues -- 3.26174 3.26769 3.30940 3.32574 3.33250 Alpha virt. eigenvalues -- 3.39346 3.41913 3.44061 3.47523 3.49326 Alpha virt. eigenvalues -- 3.50936 3.52237 3.53327 3.57906 3.59076 Alpha virt. eigenvalues -- 3.63144 3.64198 3.66926 3.71337 3.75170 Alpha virt. eigenvalues -- 3.83149 3.89099 3.91930 3.99151 4.10333 Alpha virt. eigenvalues -- 4.21111 4.22801 4.26984 4.44032 4.85174 Alpha virt. eigenvalues -- 4.93301 4.93697 4.96520 4.99030 5.02105 Alpha virt. eigenvalues -- 5.03308 5.06431 5.08143 5.09514 5.11959 Alpha virt. eigenvalues -- 5.14841 5.28439 5.35039 5.38039 5.57963 Alpha virt. eigenvalues -- 5.65353 5.72382 6.08858 6.18975 6.81033 Alpha virt. eigenvalues -- 6.83421 6.84869 6.87309 7.06693 7.08394 Alpha virt. eigenvalues -- 7.22187 7.23186 7.28261 7.29844 23.89522 Alpha virt. eigenvalues -- 23.97653 24.02309 24.19572 35.59005 35.68430 Alpha virt. eigenvalues -- 50.02618 50.06862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350191 -0.115843 0.013026 -0.104632 0.020378 0.282496 2 C -0.115843 5.166449 0.340905 -0.035343 -0.003395 0.006666 3 N 0.013026 0.340905 6.410676 0.355866 -0.030792 -0.050349 4 C -0.104632 -0.035343 0.355866 4.534846 0.338119 0.436695 5 O 0.020378 -0.003395 -0.030792 0.338119 8.208018 -0.057408 6 N 0.282496 0.006666 -0.050349 0.436695 -0.057408 6.476403 7 H -0.065890 0.027124 0.002954 -0.041232 0.009463 0.397870 8 H 0.002179 -0.033409 0.381912 -0.039807 0.007262 0.009877 9 O 0.049815 0.308630 -0.051766 0.005329 0.000659 -0.000093 10 C 0.033518 0.040398 -0.012752 -0.022785 0.004156 -0.048703 11 H -0.017483 -0.013572 -0.000545 0.001486 0.000021 0.006444 12 H -0.052962 0.014734 -0.000491 -0.001785 0.000034 -0.004107 13 H -0.026154 -0.006953 0.000769 -0.002110 -0.000154 -0.001322 14 H 0.483301 -0.071032 0.007413 0.000589 0.001510 -0.069628 7 8 9 10 11 12 1 C -0.065890 0.002179 0.049815 0.033518 -0.017483 -0.052962 2 C 0.027124 -0.033409 0.308630 0.040398 -0.013572 0.014734 3 N 0.002954 0.381912 -0.051766 -0.012752 -0.000545 -0.000491 4 C -0.041232 -0.039807 0.005329 -0.022785 0.001486 -0.001785 5 O 0.009463 0.007262 0.000659 0.004156 0.000021 0.000034 6 N 0.397870 0.009877 -0.000093 -0.048703 0.006444 -0.004107 7 H 0.420051 0.000059 -0.000336 0.002464 -0.000168 0.001912 8 H 0.000059 0.394065 0.010324 0.003514 -0.000051 0.000036 9 O -0.000336 0.010324 8.186632 -0.040772 0.001320 -0.000172 10 C 0.002464 0.003514 -0.040772 5.293024 0.404874 0.414751 11 H -0.000168 -0.000051 0.001320 0.404874 0.514784 -0.026407 12 H 0.001912 0.000036 -0.000172 0.414751 -0.026407 0.567185 13 H 0.000206 -0.000103 0.000165 0.410211 -0.024442 -0.029370 14 H -0.003337 -0.000279 -0.005023 -0.051044 -0.002790 -0.006566 13 14 1 C -0.026154 0.483301 2 C -0.006953 -0.071032 3 N 0.000769 0.007413 4 C -0.002110 0.000589 5 O -0.000154 0.001510 6 N -0.001322 -0.069628 7 H 0.000206 -0.003337 8 H -0.000103 -0.000279 9 O 0.000165 -0.005023 10 C 0.410211 -0.051044 11 H -0.024442 -0.002790 12 H -0.029370 -0.006566 13 H 0.536252 0.006522 14 H 0.006522 0.592231 Mulliken charges: 1 1 C 0.148061 2 C 0.374643 3 N -0.366826 4 C 0.574764 5 O -0.497870 6 N -0.384841 7 H 0.248860 8 H 0.264422 9 O -0.464713 10 C -0.430854 11 H 0.156529 12 H 0.123209 13 H 0.136484 14 H 0.118132 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266193 2 C 0.374643 3 N -0.102404 4 C 0.574764 5 O -0.497870 6 N -0.135980 9 O -0.464713 10 C -0.014631 APT charges: 1 1 C 0.245127 2 C 1.064032 3 N -0.808746 4 C 1.409981 5 O -0.887493 6 N -0.699620 7 H 0.212925 8 H 0.233032 9 O -0.793932 10 C 0.043261 11 H 0.017461 12 H -0.007576 13 H 0.003993 14 H -0.032442 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212685 2 C 1.064032 3 N -0.575714 4 C 1.409981 5 O -0.887493 6 N -0.486696 9 O -0.793932 10 C 0.057138 Electronic spatial extent (au): = 892.8512 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4368 Y= -2.2857 Z= 0.7857 Tot= 2.8117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0497 YY= -43.6569 ZZ= -45.2109 XY= -7.5949 XZ= -0.6808 YZ= -2.6669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4106 YY= 5.9822 ZZ= 4.4283 XY= -7.5949 XZ= -0.6808 YZ= -2.6669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7353 YYY= -6.2394 ZZZ= 1.0796 XYY= -17.8693 XXY= -5.5194 XXZ= 2.0470 XZZ= -0.4613 YZZ= 0.6808 YYZ= 1.5194 XYZ= 2.1280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.4680 YYYY= -347.5055 ZZZZ= -78.2229 XXXY= -17.2061 XXXZ= -5.7712 YYYX= -17.1883 YYYZ= -16.0324 ZZZX= 2.2828 ZZZY= -2.1475 XXYY= -181.1907 XXZZ= -126.1664 YYZZ= -74.8002 XXYZ= -4.2861 YYXZ= 0.4342 ZZXY= 1.8785 N-N= 3.775130480311D+02 E-N=-1.728527539609D+03 KE= 4.146417652169D+02 Exact polarizability: 85.738 0.720 68.606 2.233 -1.771 47.501 Approx polarizability: 124.111 6.172 96.718 5.451 -3.629 70.868 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 -0.000140812 -0.000076214 -0.000034675 2 6 -0.000019932 -0.000075433 0.000007408 3 7 0.000076172 -0.000403021 0.000090497 4 6 0.000142555 -0.000036848 -0.000037311 5 8 0.000028266 0.000000199 0.000007455 6 7 0.003168246 0.008769488 -0.002985226 7 1 -0.003140032 -0.008450181 0.003024789 8 1 -0.000126029 0.000277238 -0.000068952 9 8 -0.000000086 -0.000002602 0.000001140 10 6 0.000005453 -0.000008360 0.000006751 11 1 0.000000319 0.000000361 -0.000003543 12 1 0.000002505 0.000009216 -0.000005440 13 1 0.000000279 0.000001184 -0.000004990 14 1 0.000003094 -0.000005026 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769488 RMS 0.002107804 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4204210555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 2.59D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Initial guess from the checkpoint file: "/scratch/webmo-5066/624959/Gau-174076.chk" B after Tr= -0.000051 -0.000129 0.000046 Rot= 1.000000 0.000004 -0.000002 -0.000002 Ang= 0.00 deg. 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) = -416.170139726 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 252 NOA= 30 NOB= 30 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.55667672D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=521315925. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.48D-14 2.22D-09 XBig12= 7.37D+01 4.96D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.48D-14 2.22D-09 XBig12= 2.66D+01 9.05D-01. 42 vectors produced by pass 2 Test12= 1.48D-14 2.22D-09 XBig12= 4.95D-01 7.82D-02. 42 vectors produced by pass 3 Test12= 1.48D-14 2.22D-09 XBig12= 2.43D-03 7.83D-03. 42 vectors produced by pass 4 Test12= 1.48D-14 2.22D-09 XBig12= 8.60D-06 3.29D-04. 36 vectors produced by pass 5 Test12= 1.48D-14 2.22D-09 XBig12= 1.71D-08 1.58D-05. 14 vectors produced by pass 6 Test12= 1.48D-14 2.22D-09 XBig12= 1.97D-11 5.43D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 2.22D-09 XBig12= 2.64D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 67.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12615 -19.11325 -14.37689 -14.36253 -10.32465 Alpha occ. eigenvalues -- -10.30691 -10.25087 -10.18947 -1.09376 -1.06792 Alpha occ. eigenvalues -- -0.99538 -0.92310 -0.79490 -0.69509 -0.66502 Alpha occ. eigenvalues -- -0.62783 -0.54491 -0.52516 -0.51285 -0.47505 Alpha occ. eigenvalues -- -0.46406 -0.45108 -0.42399 -0.42034 -0.40467 Alpha occ. eigenvalues -- -0.39879 -0.31026 -0.30811 -0.28780 -0.28192 Alpha virt. eigenvalues -- -0.03253 -0.00906 0.00947 0.01653 0.02315 Alpha virt. eigenvalues -- 0.03136 0.04738 0.05066 0.05713 0.06152 Alpha virt. eigenvalues -- 0.06957 0.08579 0.09116 0.09368 0.10332 Alpha virt. eigenvalues -- 0.11592 0.12210 0.13600 0.14255 0.14378 Alpha virt. eigenvalues -- 0.15655 0.16481 0.17088 0.17912 0.19388 Alpha virt. eigenvalues -- 0.20040 0.20909 0.21360 0.22878 0.23712 Alpha virt. eigenvalues -- 0.24473 0.26015 0.26095 0.26501 0.27396 Alpha virt. eigenvalues -- 0.28781 0.29699 0.30578 0.31153 0.31386 Alpha virt. eigenvalues -- 0.31985 0.32465 0.33530 0.35796 0.38227 Alpha virt. eigenvalues -- 0.39882 0.40587 0.44023 0.45533 0.46111 Alpha virt. eigenvalues -- 0.48582 0.51435 0.52975 0.55510 0.55894 Alpha virt. eigenvalues -- 0.57476 0.59399 0.60886 0.61268 0.63275 Alpha virt. eigenvalues -- 0.63821 0.65198 0.66272 0.67353 0.69742 Alpha virt. eigenvalues -- 0.71282 0.72140 0.72231 0.75635 0.77407 Alpha virt. eigenvalues -- 0.79127 0.80823 0.83155 0.83835 0.84989 Alpha virt. eigenvalues -- 0.86416 0.91552 0.93129 0.95076 0.96248 Alpha virt. eigenvalues -- 1.00309 1.01824 1.02273 1.06667 1.07207 Alpha virt. eigenvalues -- 1.10671 1.10801 1.11397 1.12484 1.14804 Alpha virt. eigenvalues -- 1.15485 1.15747 1.19175 1.22067 1.23567 Alpha virt. eigenvalues -- 1.24655 1.27234 1.30470 1.31512 1.34586 Alpha virt. eigenvalues -- 1.36564 1.37925 1.40455 1.42475 1.45908 Alpha virt. eigenvalues -- 1.47551 1.50669 1.53841 1.59669 1.61804 Alpha virt. eigenvalues -- 1.65435 1.66843 1.71182 1.73146 1.74013 Alpha virt. eigenvalues -- 1.76845 1.81535 1.84267 1.85459 1.87486 Alpha virt. eigenvalues -- 1.89978 1.91796 1.92930 1.97177 1.99231 Alpha virt. eigenvalues -- 2.04037 2.09631 2.13584 2.17850 2.21115 Alpha virt. eigenvalues -- 2.22968 2.25534 2.27826 2.34568 2.37181 Alpha virt. eigenvalues -- 2.41925 2.44854 2.45344 2.55455 2.58770 Alpha virt. eigenvalues -- 2.61706 2.63250 2.65793 2.68401 2.72383 Alpha virt. eigenvalues -- 2.75988 2.79299 2.82906 2.85218 2.89203 Alpha virt. eigenvalues -- 2.91266 2.93866 3.06553 3.14718 3.22193 Alpha virt. eigenvalues -- 3.26186 3.26718 3.30886 3.32551 3.33201 Alpha virt. eigenvalues -- 3.39284 3.41913 3.43949 3.47518 3.49325 Alpha virt. eigenvalues -- 3.50770 3.52223 3.53330 3.57853 3.59047 Alpha virt. eigenvalues -- 3.63144 3.64117 3.66713 3.71298 3.75111 Alpha virt. eigenvalues -- 3.83158 3.89103 3.91916 3.99105 4.10299 Alpha virt. eigenvalues -- 4.21114 4.22802 4.26934 4.43964 4.84872 Alpha virt. eigenvalues -- 4.93270 4.93465 4.96533 4.98062 5.02244 Alpha virt. eigenvalues -- 5.02645 5.06230 5.08126 5.09545 5.12126 Alpha virt. eigenvalues -- 5.14555 5.27914 5.34803 5.38018 5.58283 Alpha virt. eigenvalues -- 5.65280 5.72609 6.08828 6.18984 6.81047 Alpha virt. eigenvalues -- 6.83442 6.84877 6.87292 7.06706 7.08404 Alpha virt. eigenvalues -- 7.22206 7.23195 7.28269 7.29817 23.89512 Alpha virt. eigenvalues -- 23.97672 24.02321 24.19515 35.58233 35.67587 Alpha virt. eigenvalues -- 50.02610 50.06870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346293 -0.114243 0.012844 -0.104194 0.020611 0.283730 2 C -0.114243 5.165506 0.341645 -0.035680 -0.003549 0.006314 3 N 0.012844 0.341645 6.411652 0.354759 -0.030505 -0.050237 4 C -0.104194 -0.035680 0.354759 4.536442 0.337631 0.434352 5 O 0.020611 -0.003549 -0.030505 0.337631 8.208504 -0.057024 6 N 0.283730 0.006314 -0.050237 0.434352 -0.057024 6.487819 7 H -0.064545 0.026340 0.003192 -0.041680 0.009487 0.394016 8 H 0.002158 -0.033349 0.381708 -0.039886 0.007253 0.009881 9 O 0.049356 0.308920 -0.051792 0.005284 0.000666 -0.000039 10 C 0.036144 0.039133 -0.012782 -0.022487 0.004120 -0.049873 11 H -0.017817 -0.013484 -0.000550 0.001479 0.000021 0.006458 12 H -0.053079 0.014759 -0.000473 -0.001791 0.000034 -0.003908 13 H -0.026430 -0.006913 0.000745 -0.002097 -0.000153 -0.001238 14 H 0.482722 -0.070977 0.007399 0.000646 0.001528 -0.069776 7 8 9 10 11 12 1 C -0.064545 0.002158 0.049356 0.036144 -0.017817 -0.053079 2 C 0.026340 -0.033349 0.308920 0.039133 -0.013484 0.014759 3 N 0.003192 0.381708 -0.051792 -0.012782 -0.000550 -0.000473 4 C -0.041680 -0.039886 0.005284 -0.022487 0.001479 -0.001791 5 O 0.009487 0.007253 0.000666 0.004120 0.000021 0.000034 6 N 0.394016 0.009881 -0.000039 -0.049873 0.006458 -0.003908 7 H 0.418965 0.000059 -0.000324 0.002103 -0.000166 0.001880 8 H 0.000059 0.394032 0.010333 0.003515 -0.000051 0.000037 9 O -0.000324 0.010333 8.186746 -0.040681 0.001313 -0.000173 10 C 0.002103 0.003515 -0.040681 5.291733 0.405125 0.414648 11 H -0.000166 -0.000051 0.001313 0.405125 0.514791 -0.026425 12 H 0.001880 0.000037 -0.000173 0.414648 -0.026425 0.567363 13 H 0.000200 -0.000104 0.000173 0.410399 -0.024439 -0.029368 14 H -0.003361 -0.000280 -0.005050 -0.050602 -0.002782 -0.006573 13 14 1 C -0.026430 0.482722 2 C -0.006913 -0.070977 3 N 0.000745 0.007399 4 C -0.002097 0.000646 5 O -0.000153 0.001528 6 N -0.001238 -0.069776 7 H 0.000200 -0.003361 8 H -0.000104 -0.000280 9 O 0.000173 -0.005050 10 C 0.410399 -0.050602 11 H -0.024439 -0.002782 12 H -0.029368 -0.006573 13 H 0.536232 0.006523 14 H 0.006523 0.592493 Mulliken charges: 1 1 C 0.146449 2 C 0.375577 3 N -0.367605 4 C 0.577222 5 O -0.498625 6 N -0.390473 7 H 0.253832 8 H 0.264694 9 O -0.464730 10 C -0.430496 11 H 0.156526 12 H 0.123069 13 H 0.136470 14 H 0.118089 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264539 2 C 0.375577 3 N -0.102910 4 C 0.577222 5 O -0.498625 6 N -0.136641 9 O -0.464730 10 C -0.014431 APT charges: 1 1 C 0.243818 2 C 1.063701 3 N -0.808431 4 C 1.408160 5 O -0.887051 6 N -0.694794 7 H 0.211778 8 H 0.232959 9 O -0.794693 10 C 0.043300 11 H 0.017419 12 H -0.007654 13 H 0.003979 14 H -0.032490 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.211328 2 C 1.063701 3 N -0.575472 4 C 1.408160 5 O -0.887051 6 N -0.483016 9 O -0.794693 10 C 0.057044 Electronic spatial extent (au): = 893.0530 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4324 Y= -2.3058 Z= 0.7929 Tot= 2.8279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0724 YY= -43.5915 ZZ= -45.2256 XY= -7.5609 XZ= -0.6921 YZ= -2.6958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4426 YY= 6.0383 ZZ= 4.4042 XY= -7.5609 XZ= -0.6921 YZ= -2.6958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8010 YYY= -6.4137 ZZZ= 1.0563 XYY= -17.9830 XXY= -5.5270 XXZ= 2.0531 XZZ= -0.4509 YZZ= 0.6921 YYZ= 1.5992 XYZ= 2.1656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7614 YYYY= -347.2095 ZZZZ= -78.3040 XXXY= -17.2558 XXXZ= -5.7613 YYYX= -16.9315 YYYZ= -16.2275 ZZZX= 2.3058 ZZZY= -2.0915 XXYY= -181.1719 XXZZ= -126.2076 YYZZ= -74.8376 XXYZ= -4.3092 YYXZ= 0.3376 ZZXY= 1.8713 N-N= 3.774204210555D+02 E-N=-1.728334501903D+03 KE= 4.146103877254D+02 Exact polarizability: 85.844 0.806 68.924 2.211 -1.857 47.555 Approx polarizability: 124.296 6.280 97.177 5.430 -3.750 70.952 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 0.000140304 0.000072320 0.000034746 2 6 0.000018867 0.000076346 -0.000006732 3 7 -0.000074838 0.000402467 -0.000088422 4 6 -0.000145851 0.000033783 0.000039032 5 8 -0.000027244 0.000000545 -0.000005670 6 7 -0.002959867 -0.008234957 0.002791095 7 1 0.002935705 0.007920465 -0.002833034 8 1 0.000125368 -0.000276360 0.000071253 9 8 -0.000000271 0.000001809 -0.000000036 10 6 -0.000005564 0.000008570 -0.000008274 11 1 -0.000000466 -0.000000061 0.000001932 12 1 -0.000002707 -0.000008904 0.000003082 13 1 -0.000000978 -0.000000007 0.000003726 14 1 -0.000002457 0.000003983 -0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008234957 RMS 0.001976491 NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 33 Difference= 1.3283538146D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 13 Difference= 2.3255590900D-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 A A A Frequencies -- 93.9126 134.6935 221.2208 Red. masses -- 4.7652 9.0323 1.0428 Frc consts -- 0.0248 0.0965 0.0301 IR Inten -- 4.1162 0.8127 0.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.06 0.00 0.00 0.04 -0.01 -0.01 -0.01 2 6 0.02 0.02 0.04 -0.00 0.01 0.05 -0.00 -0.01 -0.00 3 7 0.04 -0.03 -0.08 -0.08 0.11 0.55 0.00 0.00 0.01 4 6 0.03 -0.03 0.01 -0.01 0.01 0.06 -0.01 0.00 -0.00 5 8 0.05 -0.07 -0.19 0.03 -0.07 -0.32 -0.01 0.02 -0.01 6 7 0.00 0.06 0.36 0.00 0.04 0.05 -0.01 -0.01 -0.01 7 1 0.05 -0.06 0.06 0.07 -0.19 -0.53 -0.02 -0.01 -0.02 8 1 0.04 -0.05 -0.17 -0.04 0.06 0.30 0.00 0.01 0.03 9 8 0.00 0.04 0.09 0.05 -0.07 -0.35 0.01 -0.02 0.02 10 6 -0.19 -0.00 -0.23 -0.01 0.00 0.04 0.02 0.02 -0.00 11 1 -0.13 -0.05 -0.46 -0.01 0.01 0.03 -0.12 0.42 -0.40 12 1 -0.16 -0.01 -0.27 0.00 0.00 0.04 0.46 0.15 0.36 13 1 -0.46 0.03 -0.16 -0.01 0.00 0.04 -0.26 -0.46 0.04 14 1 0.30 0.01 -0.01 0.01 -0.00 0.04 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 243.1597 365.3808 382.0774 Red. masses -- 2.8844 1.5058 7.5047 Frc consts -- 0.1005 0.1184 0.6455 IR Inten -- 5.3435 61.8787 16.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.09 -0.00 0.00 0.06 0.09 -0.17 -0.05 2 6 -0.01 -0.07 0.05 0.01 0.02 0.06 -0.01 -0.10 -0.01 3 7 0.02 -0.04 -0.05 0.01 -0.00 0.05 0.04 -0.18 0.06 4 6 -0.02 -0.01 -0.00 0.04 -0.00 -0.02 0.00 -0.04 0.06 5 8 -0.02 0.04 -0.01 0.04 0.00 -0.02 -0.01 0.39 -0.11 6 7 -0.05 -0.04 0.04 0.03 -0.07 -0.10 -0.05 -0.14 0.16 7 1 -0.11 0.06 0.26 -0.09 0.31 0.84 -0.03 -0.11 0.25 8 1 0.06 -0.06 -0.20 0.05 -0.05 -0.19 0.04 -0.18 0.07 9 8 0.07 -0.17 -0.07 -0.02 0.05 -0.03 -0.28 0.19 -0.06 10 6 0.05 0.28 -0.03 -0.08 -0.01 -0.01 0.23 -0.06 -0.05 11 1 -0.04 0.41 0.13 -0.04 -0.05 -0.16 0.14 0.05 0.15 12 1 0.21 0.22 -0.33 -0.10 -0.01 -0.02 0.33 -0.07 -0.13 13 1 0.09 0.55 -0.03 -0.23 -0.03 0.02 0.40 0.01 -0.09 14 1 -0.06 -0.11 0.08 -0.05 -0.06 0.06 0.17 -0.18 -0.07 7 8 9 A A A Frequencies -- 443.6165 552.7938 575.3783 Red. masses -- 2.2430 1.4541 2.0626 Frc consts -- 0.2601 0.2618 0.4023 IR Inten -- 21.5961 93.0815 63.9145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.16 -0.01 0.07 -0.02 -0.02 -0.12 0.05 2 6 -0.02 -0.00 -0.08 -0.02 0.02 -0.06 0.05 -0.04 0.08 3 7 -0.06 0.07 0.04 -0.02 -0.04 -0.03 0.07 0.04 -0.07 4 6 -0.05 0.04 0.03 0.02 -0.06 0.02 -0.01 0.10 -0.02 5 8 -0.04 -0.06 -0.05 0.02 0.06 -0.04 -0.00 -0.11 0.00 6 7 -0.04 0.04 0.08 0.03 -0.06 0.00 -0.07 0.07 0.00 7 1 -0.10 0.30 0.73 0.09 -0.02 0.18 -0.24 0.17 0.10 8 1 -0.04 0.07 -0.00 -0.28 0.09 0.88 0.12 0.29 0.77 9 8 0.05 -0.07 0.08 0.04 -0.04 0.01 -0.05 0.06 -0.06 10 6 0.13 -0.04 -0.03 -0.05 0.04 0.03 0.04 -0.03 -0.01 11 1 0.10 -0.02 0.16 -0.02 -0.02 0.00 -0.03 0.09 0.03 12 1 0.09 -0.02 0.06 -0.12 0.04 0.04 0.18 -0.04 -0.11 13 1 0.36 -0.11 -0.09 -0.07 0.03 0.03 0.04 0.05 -0.01 14 1 0.10 0.12 -0.17 -0.00 0.19 -0.01 -0.04 -0.24 0.05 10 11 12 A A A Frequencies -- 629.1281 665.1185 732.6426 Red. masses -- 9.9511 5.3867 4.5079 Frc consts -- 2.3206 1.4040 1.4256 IR Inten -- 13.7640 12.9126 5.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.10 -0.22 -0.11 -0.13 -0.10 -0.05 -0.08 2 6 0.32 0.19 -0.06 0.01 -0.04 -0.26 -0.12 0.25 0.28 3 7 0.18 -0.16 0.07 0.08 0.08 0.08 -0.11 0.08 -0.07 4 6 -0.21 -0.20 0.05 0.20 0.03 0.04 0.11 -0.09 -0.12 5 8 -0.26 -0.07 -0.03 0.27 -0.05 0.03 0.11 0.04 0.05 6 7 -0.22 -0.16 0.02 -0.11 -0.09 0.06 -0.07 -0.10 0.08 7 1 -0.02 -0.22 0.07 -0.30 -0.07 -0.10 -0.16 -0.11 -0.04 8 1 0.10 -0.22 -0.04 0.05 -0.00 -0.18 -0.49 -0.08 -0.04 9 8 0.33 0.34 0.00 -0.07 0.06 0.06 0.11 0.00 -0.08 10 6 -0.06 0.04 0.03 -0.16 0.08 0.07 0.04 -0.06 -0.06 11 1 -0.17 0.21 0.21 -0.34 0.35 0.38 -0.01 -0.02 0.16 12 1 0.10 0.06 0.03 0.10 0.08 0.01 0.03 -0.01 0.17 13 1 0.14 0.04 -0.02 0.14 0.13 -0.00 0.34 -0.25 -0.14 14 1 -0.19 -0.09 -0.08 -0.19 0.14 -0.13 0.00 -0.39 -0.13 13 14 15 A A A Frequencies -- 763.2262 808.6386 948.7913 Red. masses -- 9.5509 2.7995 2.1813 Frc consts -- 3.2779 1.0785 1.1569 IR Inten -- 13.5410 9.8762 11.4261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.04 -0.12 0.19 -0.00 -0.11 -0.02 2 6 -0.05 0.09 0.09 -0.01 0.09 -0.18 0.04 0.00 -0.01 3 7 -0.03 0.02 -0.23 -0.13 0.11 0.00 -0.10 -0.08 0.00 4 6 -0.05 0.14 0.75 0.00 -0.00 -0.01 0.00 0.00 -0.01 5 8 0.08 -0.04 -0.21 -0.00 0.01 0.00 -0.02 0.02 -0.00 6 7 0.01 -0.07 -0.17 -0.02 -0.07 -0.00 0.14 0.16 -0.01 7 1 0.10 -0.10 -0.14 -0.20 -0.03 -0.06 0.28 0.16 0.11 8 1 -0.18 -0.07 -0.30 -0.36 0.01 -0.02 -0.33 -0.19 -0.01 9 8 0.03 0.00 -0.02 0.07 0.04 0.04 0.03 0.02 0.00 10 6 0.02 -0.03 -0.02 0.10 -0.09 -0.01 -0.12 -0.05 0.03 11 1 -0.01 -0.00 0.05 0.09 0.00 -0.26 -0.37 0.37 0.36 12 1 0.04 -0.01 0.04 0.31 -0.19 -0.47 0.33 -0.04 -0.10 13 1 0.10 -0.09 -0.05 -0.28 0.27 0.10 0.16 0.13 -0.03 14 1 -0.04 -0.24 -0.03 -0.11 0.08 0.24 0.06 -0.28 -0.04 16 17 18 A A A Frequencies -- 989.0503 1048.7593 1115.4927 Red. masses -- 2.8728 1.6801 2.4781 Frc consts -- 1.6557 1.0888 1.8167 IR Inten -- 26.0830 26.0472 13.8647 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.01 0.12 -0.08 0.05 -0.12 0.10 0.23 2 6 -0.04 0.01 -0.00 0.05 -0.03 -0.07 -0.02 0.01 -0.08 3 7 0.05 0.23 -0.04 -0.07 0.01 -0.00 0.04 -0.01 0.02 4 6 -0.07 -0.05 -0.02 0.00 0.05 -0.01 -0.00 -0.04 0.00 5 8 -0.09 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 6 7 0.14 -0.16 0.04 -0.02 -0.04 -0.01 0.01 0.02 -0.04 7 1 0.41 -0.25 0.10 -0.29 0.04 -0.07 0.08 0.01 0.01 8 1 0.45 0.43 -0.01 -0.21 -0.05 0.00 0.12 0.03 0.06 9 8 -0.03 -0.00 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.01 10 6 -0.09 -0.00 0.03 -0.05 0.12 -0.01 0.00 -0.05 -0.19 11 1 -0.20 0.17 0.23 0.08 -0.17 0.11 -0.09 0.01 0.30 12 1 0.09 0.02 0.04 -0.37 0.20 0.43 0.14 0.07 0.24 13 1 0.10 0.03 -0.02 0.10 -0.26 -0.06 0.62 -0.34 -0.36 14 1 0.25 -0.10 -0.06 0.38 -0.41 -0.05 0.03 -0.03 0.18 19 20 21 A A A Frequencies -- 1126.7630 1191.2915 1292.0116 Red. masses -- 1.7370 2.3865 2.1415 Frc consts -- 1.2993 1.9955 2.1062 IR Inten -- 8.3047 62.9501 82.6730 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.07 0.01 -0.09 0.00 0.01 -0.07 -0.20 0.00 2 6 -0.05 0.03 0.04 0.15 -0.12 0.10 -0.10 0.11 0.00 3 7 0.01 -0.03 -0.00 -0.09 0.01 -0.02 0.03 -0.08 0.01 4 6 0.01 -0.00 0.01 -0.00 0.19 -0.04 -0.01 -0.01 0.01 5 8 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.04 0.01 -0.01 6 7 -0.08 -0.03 -0.05 0.04 -0.12 0.01 0.12 0.04 -0.00 7 1 -0.48 0.09 -0.11 0.18 -0.18 -0.03 -0.41 0.21 -0.08 8 1 0.08 -0.00 -0.01 -0.35 -0.11 -0.05 0.30 0.04 0.02 9 8 -0.00 -0.02 -0.00 0.00 0.04 -0.02 0.04 0.01 -0.00 10 6 -0.08 -0.07 0.01 0.00 -0.01 -0.04 0.01 0.06 -0.02 11 1 -0.26 0.26 0.23 -0.03 0.01 0.07 0.10 -0.15 0.04 12 1 0.29 -0.05 -0.08 0.03 0.01 0.01 -0.17 0.06 0.06 13 1 0.15 0.17 -0.03 0.09 -0.05 -0.06 -0.04 -0.20 -0.02 14 1 0.44 0.39 -0.04 0.24 0.77 -0.00 0.12 0.68 0.02 22 23 24 A A A Frequencies -- 1342.7521 1354.8664 1390.4176 Red. masses -- 1.6555 1.7319 2.6121 Frc consts -- 1.7586 1.8731 2.9753 IR Inten -- 50.6779 54.8443 93.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.01 -0.07 -0.01 0.02 0.12 -0.04 -0.00 2 6 -0.04 0.04 -0.03 -0.05 0.05 -0.03 -0.11 0.13 -0.04 3 7 -0.08 -0.10 0.01 0.19 0.03 0.02 0.06 -0.11 0.03 4 6 -0.01 0.10 -0.02 0.00 0.02 -0.01 -0.01 0.24 -0.05 5 8 0.04 -0.00 0.01 -0.05 -0.02 -0.00 -0.00 -0.04 0.01 6 7 0.01 -0.04 -0.00 -0.00 0.01 -0.02 -0.04 -0.07 0.02 7 1 0.09 -0.07 -0.01 0.11 -0.01 0.04 0.52 -0.25 0.11 8 1 0.51 0.17 0.05 -0.62 -0.35 -0.02 0.03 -0.13 0.03 9 8 0.04 0.02 0.01 -0.05 -0.04 0.00 0.01 -0.03 0.01 10 6 0.03 -0.02 0.05 0.02 -0.00 0.04 -0.08 0.04 0.01 11 1 0.03 0.04 -0.13 0.05 -0.02 -0.09 0.08 -0.25 -0.05 12 1 0.02 -0.08 -0.17 -0.00 -0.05 -0.12 0.29 0.05 -0.04 13 1 -0.08 0.06 0.08 -0.07 -0.00 0.06 0.26 -0.11 -0.09 14 1 0.64 -0.35 -0.21 0.59 -0.09 -0.16 -0.48 -0.01 0.16 25 26 27 A A A Frequencies -- 1412.2304 1422.8396 1494.2629 Red. masses -- 1.5253 1.6069 1.0578 Frc consts -- 1.7924 1.9167 1.3915 IR Inten -- 47.5795 20.6905 8.1522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.04 -0.09 0.03 -0.02 0.03 -0.02 2 6 -0.03 0.03 -0.02 -0.03 0.01 0.00 0.01 -0.00 0.00 3 7 0.04 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 4 6 0.01 0.10 -0.01 -0.02 -0.04 -0.01 0.00 -0.00 0.00 5 8 -0.04 -0.01 -0.00 0.07 0.00 0.01 -0.01 0.00 -0.00 6 7 0.07 -0.06 0.03 -0.14 0.07 -0.04 0.02 -0.01 0.01 7 1 -0.20 0.00 -0.06 0.63 -0.15 0.16 -0.09 0.02 -0.02 8 1 -0.05 -0.08 0.01 0.08 0.05 0.01 -0.00 -0.00 -0.00 9 8 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 10 6 0.08 -0.07 -0.07 0.06 0.00 -0.05 -0.01 0.02 -0.04 11 1 -0.24 0.43 0.33 -0.07 0.12 0.34 0.16 -0.47 0.46 12 1 -0.39 0.00 0.31 -0.22 0.04 0.20 0.54 0.09 0.12 13 1 -0.38 0.24 0.07 -0.37 0.02 0.07 -0.44 0.05 0.09 14 1 -0.25 -0.16 0.04 0.24 0.27 0.01 0.03 -0.08 -0.04 28 29 30 A A A Frequencies -- 1497.0863 1800.4950 1837.8202 Red. masses -- 1.0543 8.9408 11.4048 Frc consts -- 1.3923 17.0769 22.6958 IR Inten -- 1.5139 1012.7539 196.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 -0.04 -0.03 0.01 0.01 0.02 0.01 2 6 -0.01 0.00 -0.00 0.39 0.37 -0.02 -0.37 -0.33 0.01 3 7 0.00 -0.00 0.00 -0.10 -0.04 -0.01 -0.02 0.02 -0.01 4 6 -0.00 -0.01 0.00 0.42 -0.03 0.05 0.63 0.02 0.07 5 8 0.00 0.00 0.00 -0.23 -0.01 -0.03 -0.35 -0.02 -0.04 6 7 -0.00 0.01 -0.00 -0.08 0.02 -0.02 -0.09 0.03 -0.02 7 1 0.04 0.00 0.02 0.21 -0.07 0.05 0.32 -0.07 0.09 8 1 0.01 0.00 0.00 0.46 0.23 0.03 0.07 0.06 0.00 9 8 0.00 0.00 0.00 -0.24 -0.23 0.01 0.22 0.20 -0.01 10 6 -0.02 -0.04 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 11 1 0.08 -0.12 -0.34 0.00 0.04 -0.02 0.01 -0.04 -0.00 12 1 0.12 0.14 0.58 -0.07 0.01 0.06 0.05 -0.01 -0.04 13 1 0.17 0.67 -0.02 -0.01 0.03 -0.00 -0.00 -0.02 0.01 14 1 0.07 0.04 -0.02 0.09 0.08 -0.02 0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 3010.7378 3038.9279 3105.3688 Red. masses -- 1.0830 1.0344 1.1032 Frc consts -- 5.7842 5.6285 6.2678 IR Inten -- 14.9727 15.1897 15.6397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.01 0.03 -0.03 -0.03 -0.00 -0.07 0.06 11 1 -0.01 -0.01 -0.00 -0.44 -0.23 -0.07 0.22 0.09 0.05 12 1 -0.00 0.04 -0.01 -0.05 0.61 -0.17 -0.06 0.72 -0.19 13 1 -0.03 0.01 -0.09 0.15 -0.04 0.57 -0.16 0.02 -0.59 14 1 0.25 -0.08 0.96 0.01 -0.00 0.02 -0.02 0.01 -0.08 34 35 36 A A A Frequencies -- 3118.7415 3635.7811 3648.0227 Red. masses -- 1.1027 1.0799 1.0790 Frc consts -- 6.3191 8.4103 8.4603 IR Inten -- 9.3369 84.1221 50.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 0.03 -0.07 0.02 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.02 7 1 0.00 -0.00 -0.00 0.01 0.03 -0.01 0.33 0.89 -0.32 8 1 0.00 -0.00 -0.00 -0.40 0.88 -0.24 0.01 -0.03 0.01 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.07 -0.04 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.74 0.37 0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.03 0.15 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.12 -0.04 0.51 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.01 -0.00 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 114.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 500.676451 963.850215 1385.970090 X 0.996817 -0.079379 -0.007472 Y 0.079358 0.996842 -0.002961 Z 0.007683 0.002358 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17299 0.08986 0.06249 Rotational constants (GHZ): 3.60461 1.87243 1.30215 Zero-point vibrational energy 283715.3 (Joules/Mol) 67.80959 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.12 193.79 318.29 349.85 525.70 (Kelvin) 549.72 638.27 795.35 827.84 905.17 956.96 1054.11 1098.11 1163.45 1365.10 1423.02 1508.93 1604.95 1621.16 1714.00 1858.92 1931.92 1949.35 2000.50 2031.88 2047.15 2149.91 2153.97 2590.51 2644.21 4331.78 4372.34 4467.93 4487.17 5231.08 5248.69 Zero-point correction= 0.108061 (Hartree/Particle) Thermal correction to Energy= 0.115417 Thermal correction to Enthalpy= 0.116361 Thermal correction to Gibbs Free Energy= 0.076294 Sum of electronic and zero-point Energies= -416.062166 Sum of electronic and thermal Energies= -416.054811 Sum of electronic and thermal Enthalpies= -416.053866 Sum of electronic and thermal Free Energies= -416.093934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.425 26.849 84.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 27.994 Vibrational 70.648 20.887 16.225 Vibration 1 0.603 1.954 3.577 Vibration 2 0.613 1.919 2.878 Vibration 3 0.648 1.809 1.949 Vibration 4 0.659 1.774 1.780 Vibration 5 0.739 1.543 1.099 Vibration 6 0.752 1.508 1.031 Vibration 7 0.803 1.375 0.815 Vibration 8 0.908 1.134 0.538 Vibration 9 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.807512D-35 -35.092851 -80.804275 Total V=0 0.409191D+15 14.611926 33.645202 Vib (Bot) 0.576218D-48 -48.239413 -111.075354 Vib (Bot) 1 0.218780D+01 0.340007 0.782895 Vib (Bot) 2 0.151174D+01 0.179476 0.413259 Vib (Bot) 3 0.893687D+00 -0.048815 -0.112400 Vib (Bot) 4 0.805219D+00 -0.094086 -0.216641 Vib (Bot) 5 0.499836D+00 -0.301173 -0.693476 Vib (Bot) 6 0.472528D+00 -0.325572 -0.749658 Vib (Bot) 7 0.388561D+00 -0.410540 -0.945304 Vib (Bot) 8 0.283127D+00 -0.548018 -1.261858 Vib (Bot) 9 0.266063D+00 -0.575016 -1.324024 Vib (V=0) 0.291987D+02 1.465363 3.374124 Vib (V=0) 1 0.274421D+01 0.438417 1.009491 Vib (V=0) 2 0.209228D+01 0.320619 0.738253 Vib (V=0) 3 0.152405D+01 0.182999 0.421370 Vib (V=0) 4 0.144783D+01 0.160717 0.370064 Vib (V=0) 5 0.120699D+01 0.081704 0.188130 Vib (V=0) 6 0.118796D+01 0.074800 0.172234 Vib (V=0) 7 0.113323D+01 0.054318 0.125072 Vib (V=0) 8 0.107460D+01 0.031245 0.071945 Vib (V=0) 9 0.106638D+01 0.027913 0.064272 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478692D+08 7.680056 17.683983 Rotational 0.292756D+06 5.466506 12.587095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000061 -0.000000445 -0.000000072 2 6 0.000000113 0.000000463 -0.000000213 3 7 -0.000000064 0.000000832 -0.000000229 4 6 0.000000016 0.000000500 -0.000000052 5 8 -0.000000162 0.000000829 -0.000000173 6 7 -0.000000027 -0.000000078 -0.000000040 7 1 -0.000000101 -0.000000420 -0.000000123 8 1 -0.000000106 0.000001296 -0.000000201 9 8 -0.000000105 0.000000492 -0.000000104 10 6 0.000000158 -0.000000665 0.000000292 11 1 0.000000144 -0.000000745 0.000000310 12 1 0.000000145 -0.000001148 0.000000360 13 1 0.000000349 -0.000000462 0.000000755 14 1 -0.000000298 -0.000000450 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000452 ********************************************************************** 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 -0.8108650571184 0.7334190060628 0.4274003207006 C -0.7881052942417 -0.7661131623578 0.0895907735468 N 0.5296022234145 -1.0794307083144 -0.1473811340618 C 1.3958799061464 0.0245474164302 -0.0249826422153 O 2.5977983771147 -0.0053574993922 -0.1361661642191 N 0.5868830396415 1.0998066966953 0.2298519532965 H 0.9977550799352 1.9591750255946 0.5568676434116 H 0.8630544277585 -1.9997242353865 -0.3919592678097 O -1.7357181027755 -1.5110671211444 0.0416234943601 C -1.7977842589584 1.5110257244200 -0.4370686427348 H -2.8013942620930 1.1070474998028 -0.2995610872116 H -1.8061491102318 2.5658407287440 -0.1559015889035 H -1.5295457544707 1.4354239510244 -1.4920619309198 H -1.0943249198999 0.8213624811997 1.4830396665588 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.504634 Inertia moments : X= 500.67645 , Y= 963.85022 , Z= 1385.97009 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 0.4274003207006 -0.8108650571184 0.7334190060628 C 0.0895907735468 -0.7881052942417 -0.7661131623578 N -0.1473811340618 0.5296022234145 -1.0794307083144 C -0.0249826422153 1.3958799061464 0.0245474164302 O -0.1361661642191 2.5977983771147 -0.0053574993922 N 0.2298519532965 0.5868830396415 1.0998066966953 H 0.5568676434116 0.9977550799352 1.9591750255946 H -0.3919592678097 0.8630544277585 -1.9997242353865 O 0.0416234943601 -1.7357181027755 -1.5110671211444 C -0.4370686427348 -1.7977842589584 1.5110257244200 H -0.2995610872116 -2.8013942620930 1.1070474998028 H -0.1559015889035 -1.8061491102318 2.5658407287440 H -1.4920619309198 -1.5295457544707 1.4354239510244 H 1.4830396665588 -1.0943249198999 0.8213624811997 ---------------------------------------------------------------- Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Y 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 36 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 25 26 27 28 29 30 31 32 33 34 35 36 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 21,j= 15,k= 35 - Fjik is NULL while Fijk = 0.80546998 cm^-1 WARNING: Unreliable CUBIC force constant i= 20,j= 20,k= 35 - Fjik is NULL while Fijk = 0.88771279 cm^-1 WARNING: Unreliable CUBIC force constant i= 19,j= 5,k= 35 - Fjik is NULL while Fijk = -0.50388139 cm^-1 WARNING: Unreliable CUBIC force constant i= 18,j= 2,k= 26 - Fjik = 0.20638655 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 5,k= 34 - Fjik is NULL while Fijk = -0.34903122 cm^-1 WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 35,l= 35 - Fjjii = 0.65172646 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 29,l= 29 - Fjjii is NULL while Fiijj = 0.15924134 cm^-1 WARNING: Unreliable CUBIC force constant i= 5,j= 11,k= 34 - Fjik = -0.34817286 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 2,j= 18,k= 26 - Fjik = 0.20607994 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 2,j= 2,k= 29 - Fjik and Fijk differ by 15.2% Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 24,j= 32 - Pji(Y) is NULL while Pij(Y) = -0.00371318 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 4,j= 21 - Pji(Z) is NULL while Pij(Z) = 0.00371362 ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== 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) | 36| 35| 34| 33| 32| 31| 30| 29| 28| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 27| 26| 25| 24| 23| 22| 21| 20| 19| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 18| 17| 16| 15| 14| 13| 12| 11| 10| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 9| 8| 7| 6| 5| 4| 3| 2| 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" ================================================== 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 -0.217440D-02 0.000000D+00 -0.304413D-01 0.000000D+00 5 -0.188743D-02 0.000000D+00 -0.229326D-01 0.155254D-01 0.000000D+00 6 0.362413D-02 0.000000D+00 0.171403D-02 0.000000D+00 0.104650D-02 7 0.114335D+00 0.315056D-01 -0.124490D-01 0.106491D-01 0.148329D-02 8 0.896498D-01 0.204479D+00 0.161202D-01 -0.196840D-01 -0.111793D-01 9 -0.380627D-01 -0.585390D-02 0.237512D-01 -0.241327D+00 0.803815D-01 10 -0.104118D+00 -0.488609D-02 -0.488207D+00 0.483749D+00 0.905911D-01 11 0.577255D+00 0.974798D-01 0.126224D+00 -0.177119D+00 -0.609020D-01 12 0.199598D+00 0.828156D-01 -0.447969D+00 0.338292D+00 0.102869D-01 13 0.337321D+00 -0.989709D-02 -0.200573D+00 0.193295D+00 0.416701D-01 14 -0.104888D+00 0.638949D+00 0.163668D-01 0.101332D-01 0.234667D-01 15 0.429081D-01 0.474199D+00 0.387919D-01 -0.118438D-01 0.920883D-02 16 0.355763D+00 -0.173199D+00 0.117450D+00 0.670332D-01 0.128456D+00 17 -0.999168D-01 0.175126D+00 -0.203120D-01 -0.169721D-01 -0.239852D-01 18 -0.283981D+00 0.381271D-01 0.210556D+00 0.167946D+00 0.274878D+00 19 0.338537D-01 0.513061D-01 0.240684D-01 0.326946D-01 0.103854D+00 20 0.191097D+00 0.111068D+00 0.192256D+00 0.157663D+00 0.225184D+00 21 0.141181D+00 0.248217D+00 0.834411D-01 0.546597D-01 0.115754D+00 22 -0.817748D-01 0.158864D+00 -0.236310D+00 -0.154860D+00 -0.319688D+00 23 -0.933864D-01 -0.142857D+00 0.436276D-01 0.101007D+00 0.711312D-01 24 -0.301760D-01 0.532164D-01 -0.505724D-02 0.000000D+00 -0.113533D-01 25 0.291276D-01 0.179999D+00 -0.118556D-01 0.178016D-01 -0.214889D-01 26 0.694172D-01 0.259858D-01 -0.105246D+00 -0.519061D-01 -0.126656D+00 27 0.645543D-01 -0.266064D-01 0.442410D-01 0.228598D-01 0.618773D-01 28 0.124625D+00 -0.909390D-01 -0.679940D-01 -0.521321D-01 -0.981164D-01 29 -0.349085D-01 0.132830D+00 0.377112D-01 0.257645D-01 0.620469D-01 30 0.875191D-01 -0.577553D-02 -0.212872D-01 0.256657D-01 0.557046D-02 31 -0.270842D-02 -0.172242D-02 -0.402654D-01 -0.200106D-01 -0.414799D-01 32 0.175221D+00 -0.455669D-02 0.370904D-01 0.805999D-02 0.231545D-01 33 0.446043D-01 -0.132256D-01 -0.806505D-01 -0.627730D-01 -0.721466D-01 34 -0.498993D-02 0.214618D-02 0.191755D+00 0.140194D+00 0.551981D+00 35 -0.422268D-01 -0.661932D-02 0.000000D+00 -0.201579D-02 -0.252976D-02 36 -0.347623D-01 0.326735D-02 0.272336D-01 -0.153821D-01 0.537618D-02 6 7 8 9 10 6 0.000000D+00 7 -0.218413D-02 0.000000D+00 8 -0.141546D-01 -0.435565D-01 0.000000D+00 9 0.301865D-02 0.250142D-01 0.967872D-02 0.000000D+00 10 0.304153D-01 0.148082D-01 -0.327022D-01 -0.176355D+00 0.000000D+00 11 -0.833027D-01 -0.123289D+00 -0.230115D-02 -0.287038D+00 0.482387D-01 12 -0.543418D-01 -0.120137D+00 -0.264191D+00 0.314302D+00 0.991363D-01 13 0.246843D-01 0.160841D+00 0.595759D+00 0.149750D+00 -0.585887D-02 14 0.201759D-01 0.470577D-01 -0.136895D+00 -0.143791D-02 -0.540277D-01 15 0.358363D-01 0.100676D+00 0.233204D+00 0.308375D-01 0.124336D-01 16 0.167913D+00 0.223547D+00 -0.262903D+00 0.419203D-01 -0.185715D+00 17 0.141431D+00 -0.561016D+00 0.620678D-01 -0.462989D-01 -0.466536D-01 18 -0.548891D-01 -0.760520D-01 0.139512D+00 0.653862D-01 -0.174979D+00 19 0.151254D-01 -0.840981D-01 -0.459665D-01 0.346787D+00 0.763448D-01 20 -0.299952D-01 -0.182972D+00 0.180274D-01 -0.495377D-01 -0.188300D+00 21 -0.237275D-02 -0.111531D+00 -0.416035D-01 0.734685D-01 -0.298543D-01 22 -0.487335D-01 0.365182D-01 0.645080D-01 -0.147006D+00 0.920057D-01 23 -0.145497D-01 -0.100719D+00 0.106723D+00 -0.179006D+00 -0.111013D+00 24 -0.157222D-01 -0.623038D-01 -0.176787D+00 -0.376938D-01 -0.155672D-01 25 -0.341700D-01 0.367925D+00 -0.234755D+00 -0.137873D+00 -0.586398D-01 26 0.225878D-01 -0.170531D+00 0.317563D-01 -0.760453D-01 0.147439D-01 27 0.135112D-01 -0.329669D-01 -0.119256D+00 0.545169D-01 -0.134161D-01 28 -0.303938D-01 -0.425741D+00 -0.487174D-01 0.662866D-02 0.204674D-01 29 0.291153D-01 0.262839D+00 -0.389218D-01 0.175073D-01 0.117027D-01 30 0.202780D-01 -0.609907D-01 -0.190209D+00 -0.122935D+00 -0.193944D-01 31 -0.317904D-02 0.421470D-01 0.413708D+00 -0.173096D-01 0.487352D-01 32 -0.122095D-01 -0.871064D-01 0.306844D-01 0.103753D+00 0.259778D-01 33 -0.204047D-01 0.136420D+00 -0.100598D+00 0.306598D-02 0.837366D-01 34 0.535647D-02 -0.375585D-01 0.146621D-01 -0.700523D-01 0.247055D+00 35 0.000000D+00 0.114363D-01 -0.649301D-01 -0.686761D-02 -0.131065D-01 36 0.715067D-02 -0.232492D-01 0.688667D-02 0.949780D-01 -0.472194D-02 11 12 13 14 15 11 0.000000D+00 12 0.545304D-01 0.000000D+00 13 0.108505D+00 0.993718D-01 0.000000D+00 14 0.180845D+00 0.165622D+00 -0.675497D-01 0.000000D+00 15 -0.225111D+00 -0.151080D+00 0.903942D-01 0.193466D+00 0.000000D+00 16 0.326844D-01 0.584043D-01 0.242629D+00 0.240214D+00 -0.517265D+00 17 -0.414218D-01 -0.979597D-01 0.253201D+00 0.210794D+00 -0.241143D+00 18 0.123070D+00 0.239273D+00 -0.629167D-02 -0.129811D+00 0.591733D-01 19 -0.117084D-01 -0.318116D-01 0.104619D+00 0.516424D-01 0.151356D-01 20 -0.548552D-01 0.480880D-01 0.791144D-01 -0.617047D-01 0.148839D+00 21 -0.242766D-01 -0.927855D-01 0.252016D+00 -0.203677D+00 0.974297D-01 22 0.241134D+00 0.294330D-02 0.464214D-01 -0.144042D+00 0.439826D-02 23 -0.683953D-02 0.104002D+00 -0.160544D+00 -0.128695D+00 -0.710248D-01 24 0.398164D-01 0.314614D-01 -0.253405D-01 -0.324583D-02 0.454100D-01 25 -0.127664D-01 -0.758371D-01 0.150636D+00 -0.322519D-01 0.202717D+00 26 -0.832939D-02 -0.103649D+00 0.195198D+00 0.121584D+00 -0.177769D-01 27 0.263125D-01 0.593416D-01 -0.372117D-01 0.170421D+00 0.578822D-01 28 0.149052D+00 0.750624D-01 0.218532D-02 -0.450065D-01 -0.752005D-01 29 -0.185107D+00 -0.123335D+00 0.143958D-01 -0.132575D+00 -0.948125D-01 30 -0.104368D-01 0.222770D-01 -0.809593D-01 0.209321D+00 0.330008D-01 31 -0.180476D+00 -0.132812D+00 0.505795D-01 -0.244953D+00 -0.202321D+00 32 -0.215479D+00 -0.751187D-01 -0.678735D-01 -0.296311D-01 0.486268D-01 33 0.600061D-02 -0.446223D-01 -0.245853D-01 0.788803D-01 -0.189903D-01 34 0.106116D+00 -0.123298D+00 -0.922684D-01 -0.762701D-01 0.109999D+00 35 0.830187D-01 0.437677D-01 0.118566D-01 0.101052D+00 0.773672D-01 36 0.731664D-01 0.411255D-01 0.153231D-01 -0.135703D-01 -0.246977D-02 16 17 18 19 20 16 0.000000D+00 17 -0.266825D+00 0.000000D+00 18 -0.115731D+00 0.258025D+00 0.000000D+00 19 0.974939D-01 0.428857D-01 0.115025D+00 0.000000D+00 20 0.436158D-02 -0.210342D+00 0.435371D+00 0.555291D-01 0.000000D+00 21 -0.175743D-01 0.881735D-01 -0.395719D-02 0.441413D-01 0.000000D+00 22 -0.479364D-01 0.251203D+00 0.378438D+00 -0.390320D-01 0.786479D-02 23 0.293854D-01 -0.358376D-01 0.166531D-01 0.892037D-01 0.142962D+00 24 -0.554780D-01 0.396141D-01 0.735806D-02 -0.527616D-02 -0.238711D-01 25 -0.166829D+00 -0.103583D+00 0.402744D-01 -0.593439D-01 -0.114281D+00 26 0.212127D-01 -0.132854D+00 -0.289337D-01 -0.162679D+00 -0.139838D+00 27 0.102941D+00 -0.201552D+00 0.837596D-02 -0.283663D-01 -0.937638D-01 28 0.206596D+00 -0.206811D-01 0.226981D+00 -0.134871D+00 -0.258471D+00 29 -0.128478D+00 -0.403981D-01 -0.184781D+00 0.625302D-01 0.147519D+00 30 -0.356618D-01 -0.445515D-01 0.417722D-01 -0.661275D-01 -0.747121D-01 31 -0.136410D-01 0.863153D-02 0.865428D-01 -0.625867D-01 -0.285811D-01 32 -0.126002D+00 0.385151D-01 0.432876D-01 0.701641D-01 0.230878D-02 33 -0.748835D-01 -0.385894D-01 0.720431D-01 -0.190912D+00 -0.220476D+00 34 0.515849D-01 0.602811D-01 -0.193144D-01 -0.232996D+00 0.250960D+00 35 0.228743D-01 -0.287016D-01 -0.118216D-01 -0.570530D-02 -0.146362D-01 36 0.222837D-01 -0.550620D-01 0.738837D-01 0.984809D-01 0.152938D+00 21 22 23 24 25 21 0.000000D+00 22 -0.382175D+00 0.000000D+00 23 0.151086D+00 0.744964D-01 0.000000D+00 24 0.461187D-01 -0.664373D-01 -0.595252D-02 0.000000D+00 25 0.254789D-01 -0.133300D+00 0.311359D-01 -0.252774D-01 0.000000D+00 26 0.261561D+00 -0.140960D+00 0.187167D+00 -0.771948D-01 -0.445712D-01 27 -0.381000D+00 -0.133062D+00 -0.537843D-01 0.406115D-01 0.181637D+00 28 0.889628D-01 0.174486D+00 0.161522D+00 -0.585692D-01 -0.128853D+00 29 -0.923215D-01 -0.205661D+00 -0.355589D-01 0.990540D-02 0.137459D-01 30 -0.217651D+00 0.625865D-01 0.845774D-01 -0.340631D-02 -0.710099D-01 31 0.298233D+00 0.106559D+00 -0.192452D+00 0.112486D+00 0.368797D+00 32 0.299216D-01 -0.135490D-01 0.316770D-02 -0.122328D-01 -0.212248D-01 33 0.253056D+00 -0.171660D+00 -0.201619D-01 0.244581D-01 0.760088D-01 34 -0.110749D+00 0.762098D-01 0.209144D+00 0.141218D-01 0.880820D-01 35 -0.101701D+00 -0.643604D-01 0.359732D-01 -0.141050D-01 -0.616423D-01 36 -0.515365D-01 0.120939D+00 0.147033D-01 -0.139493D-01 -0.650431D-01 26 27 28 29 30 26 0.000000D+00 27 0.263478D+00 0.000000D+00 28 -0.582369D-01 -0.134707D+00 0.000000D+00 29 0.154001D-01 0.763947D-01 0.405791D-01 0.000000D+00 30 -0.125866D+00 0.197705D+00 0.322071D-01 -0.788621D-01 0.000000D+00 31 0.296508D+00 -0.784160D-01 0.582968D-01 -0.129553D-01 -0.395860D-01 32 0.587502D-01 -0.228860D+00 -0.301507D-01 0.655433D-01 -0.315145D-01 33 -0.997238D-01 0.368964D+00 0.565288D-01 -0.134797D+00 0.302294D+00 34 0.353520D-01 -0.134290D+00 -0.431225D-01 0.230685D-01 0.692920D-01 35 -0.260264D-02 0.364648D-01 0.572839D-01 -0.454875D-01 0.687604D-02 36 -0.437694D-01 -0.954852D-01 0.590331D-02 0.144093D-01 -0.384112D-01 31 32 33 34 35 31 0.000000D+00 32 -0.118101D+00 0.000000D+00 33 0.345121D+00 -0.207401D+00 0.000000D+00 34 -0.325337D-01 -0.489347D-01 -0.605465D-02 0.000000D+00 35 -0.140655D-01 -0.891135D-02 0.136150D-01 -0.287539D-02 0.000000D+00 36 -0.641036D-01 -0.332432D-01 0.285502D+00 0.487692D-01 0.837865D-02 36 36 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 -0.102013D-02 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 -0.330108D-01 0.000000D+00 5 0.000000D+00 0.000000D+00 -0.206815D-02 -0.259041D-01 0.000000D+00 6 0.000000D+00 0.195254D-02 0.000000D+00 0.000000D+00 0.271068D-02 7 0.149504D-01 0.413235D-02 -0.235488D-02 -0.123840D-01 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-0.779308D-02 0.000000D+00 16 -0.588215D-01 -0.586840D-01 0.483006D-01 0.414342D-01 0.224616D-01 17 0.203479D-01 -0.237243D-01 0.225515D-01 0.222964D-01 -0.471156D-01 18 -0.395712D-01 0.700298D-01 -0.295536D-01 -0.107362D-01 0.211446D-01 19 0.838068D-01 0.160185D+00 0.224748D+00 0.330064D-01 -0.884188D-01 20 0.445174D-01 -0.417024D-01 -0.151746D+00 -0.735952D-02 -0.976888D-02 21 -0.131266D-01 0.717090D-01 -0.711863D-01 0.121345D-01 0.328614D-01 22 -0.703245D-01 -0.759060D-01 -0.177047D-01 0.991022D-01 -0.873621D-01 23 0.116057D+00 -0.106063D+00 0.118670D+00 -0.199491D-01 0.896067D-02 24 0.731777D-01 0.612226D-02 0.240671D-01 -0.636220D-01 0.452612D-01 25 0.997782D-01 -0.603451D-01 0.102297D+00 -0.121538D+00 0.278839D-01 26 0.411788D-01 0.673689D-01 -0.748749D-01 0.164385D+00 -0.571648D-01 27 -0.453186D-01 -0.320564D-01 0.172956D-01 -0.669191D-01 0.297599D-02 28 -0.846923D-01 -0.676774D-01 0.349977D-02 -0.373998D+00 -0.207917D+00 29 -0.106548D+00 -0.350678D-01 -0.579017D-01 -0.351454D+00 -0.368875D+00 30 -0.795276D-01 0.641679D-02 -0.147670D+00 0.104870D+00 -0.486949D-01 31 0.109399D+00 0.726178D-01 -0.210967D-01 0.557596D-01 0.468238D-01 32 -0.452769D+00 -0.152363D+00 -0.260545D+00 0.243934D+00 0.102245D+00 33 -0.696410D-01 0.682833D-02 -0.188624D-01 0.341523D-02 0.961130D-01 34 -0.862868D-01 0.117597D+00 0.442397D-01 -0.127779D-01 0.664932D-01 35 0.248636D+00 0.159281D+00 -0.139592D-01 0.444900D+00 0.265311D+00 36 0.299084D+00 0.147680D+00 0.634219D-01 -0.168611D-01 0.941663D-02 16 17 18 19 20 16 0.000000D+00 17 -0.477065D-01 0.000000D+00 18 0.741930D-01 -0.101089D-01 0.000000D+00 19 0.793139D-01 0.138802D+00 0.443265D+00 0.000000D+00 20 -0.107886D-01 -0.156518D+00 -0.922984D-01 0.164198D+00 0.000000D+00 21 -0.886221D-02 -0.312810D-01 0.000000D+00 -0.120492D+00 0.382543D-01 22 0.154450D-01 -0.618451D-01 0.573643D-02 0.208584D-01 -0.314258D-01 23 -0.610081D-01 0.187016D+00 0.246863D+00 -0.765063D-01 -0.106134D+00 24 -0.100321D+00 0.139873D+00 -0.562300D-01 0.302736D-01 0.124379D+00 25 -0.620021D-01 0.247291D+00 0.160311D+00 -0.936012D-01 -0.165489D-01 26 0.156773D+00 -0.763823D-01 0.140917D+00 -0.163673D+00 -0.926057D-01 27 -0.372146D-01 0.802679D-01 -0.130892D+00 0.101801D+00 0.257033D-01 28 -0.104875D-01 -0.480328D-01 0.587419D-02 -0.419714D-01 0.121188D-02 29 0.174078D+00 -0.176382D+00 0.892355D-02 -0.318542D-01 -0.152857D+00 30 0.970382D-01 0.727018D-01 0.437746D+00 -0.234561D+00 -0.328956D+00 31 0.823243D-01 0.289278D-01 0.147031D+00 -0.829844D-01 -0.974205D-01 32 -0.390263D+00 0.562987D-01 0.687122D-01 0.101644D+00 -0.356659D-01 33 -0.918876D-01 0.100448D+00 0.411228D-01 -0.175881D-01 0.954077D-01 34 0.635440D-01 -0.834744D-02 0.180439D+00 0.000000D+00 0.286091D+00 35 0.114981D+00 -0.161674D+00 -0.965385D-01 -0.513345D-01 -0.112590D+00 36 0.150201D+00 0.729027D-01 0.463978D-01 0.265975D+00 0.118514D+00 21 22 23 24 25 21 0.000000D+00 22 0.597143D-01 0.000000D+00 23 0.402102D-01 0.661898D-01 0.000000D+00 24 0.224092D+00 0.302218D-01 -0.116439D+00 0.000000D+00 25 0.122590D-01 0.133979D+00 0.128135D-01 -0.161883D+00 0.000000D+00 26 -0.306930D-01 -0.342489D-01 -0.164609D+00 -0.118527D+00 0.109056D+00 27 0.397150D-01 0.376698D-01 0.122262D+00 -0.878198D-01 0.579113D-01 28 -0.188171D+00 -0.607217D-01 0.730683D-02 -0.459186D-01 -0.225743D+00 29 -0.238655D+00 -0.131386D+00 0.188007D+00 -0.625721D-01 -0.121833D+00 30 -0.147134D+00 0.131933D+00 0.101824D+00 0.517402D-01 0.813898D-01 31 -0.114510D+00 0.517362D-01 0.557483D-01 -0.158813D-01 -0.901872D-01 32 -0.130189D+00 0.775283D-01 0.990033D-01 -0.380379D-01 -0.156383D+00 33 -0.318403D-01 0.641089D-01 -0.264677D-01 0.529111D-02 -0.257318D-01 34 0.633954D-01 -0.196287D+00 0.176455D+00 0.000000D+00 0.110108D-01 35 -0.214788D+00 -0.242226D+00 0.268802D+00 -0.100214D+00 -0.337193D+00 36 -0.325577D+00 0.483660D+00 0.977613D-01 -0.365382D-01 -0.157757D+00 26 27 28 29 30 26 0.000000D+00 27 -0.144197D+00 0.000000D+00 28 -0.308722D-01 0.541790D-01 0.000000D+00 29 -0.864761D-01 0.212538D-01 0.142383D+00 0.000000D+00 30 -0.455658D-01 -0.552877D-01 -0.853321D-01 0.472403D-01 0.000000D+00 31 -0.430781D-01 0.448086D-01 -0.780627D-01 -0.534017D-02 0.981519D-01 32 -0.562229D-01 -0.155245D+00 -0.593196D-01 0.506759D-01 -0.278477D-01 33 -0.173799D+00 0.127397D+00 -0.333183D-01 0.125292D-01 -0.628436D-01 34 -0.714003D-01 0.834429D-01 -0.107259D+00 0.517991D-01 0.117763D-01 35 -0.361621D-01 -0.604184D-01 0.240198D+00 -0.182348D+00 -0.934519D-01 36 -0.193016D+00 -0.550152D-01 -0.227435D+00 0.181326D+00 -0.103220D+00 31 32 33 34 35 31 0.000000D+00 32 0.221946D-01 0.000000D+00 33 0.685243D-01 0.718119D-01 0.000000D+00 34 -0.278611D-01 0.184514D-01 -0.186257D+00 0.000000D+00 35 0.219115D+00 0.150402D-01 -0.285220D-01 0.439351D-02 0.000000D+00 36 -0.277884D+00 0.395118D-01 -0.182968D+00 0.517133D-01 0.308602D-01 36 36 0.000000D+00 619 Coriolis couplings larger than .100D-02 along the X axis 615 Coriolis couplings larger than .100D-02 along the Y axis 612 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.416170D+03 : : (cm-1): -0.189621D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 4 1 -0.00217 x 4 3 -0.03044 x 5 1 -0.00189 x 5 3 -0.02293 x 5 4 0.01553 x 6 1 0.00362 x 6 3 0.00171 x 6 5 0.00105 x 7 1 0.11434 x 7 2 0.03151 x 7 3 -0.01245 x 7 4 0.01065 x 7 5 0.00148 x 7 6 -0.00218 x 8 1 0.08965 x 8 2 0.20448 x 8 3 0.01612 x 8 4 -0.01968 x 8 5 -0.01118 x 8 6 -0.01415 x 8 7 -0.04356 x 9 1 -0.03806 x 9 2 -0.00585 x 9 3 0.02375 x 9 4 -0.24133 x 9 5 0.08038 x 9 6 0.00302 x 9 7 0.02501 x 9 8 0.00968 x 10 1 -0.10412 x 10 2 -0.00489 x 10 3 -0.48821 x 10 4 0.48375 x 10 5 0.09059 x 10 6 0.03042 x 10 7 0.01481 x 10 8 -0.03270 x 10 9 -0.17635 x 11 1 0.57725 x 11 2 0.09748 x 11 3 0.12622 x 11 4 -0.17712 x 11 5 -0.06090 x 11 6 -0.08330 x 11 7 -0.12329 x 11 8 -0.00230 x 11 9 -0.28704 x 11 10 0.04824 x 12 1 0.19960 x 12 2 0.08282 x 12 3 -0.44797 x 12 4 0.33829 x 12 5 0.01029 x 12 6 -0.05434 x 12 7 -0.12014 x 12 8 -0.26419 x 12 9 0.31430 x 12 10 0.09914 x 12 11 0.05453 x 13 1 0.33732 x 13 2 -0.00990 x 13 3 -0.20057 x 13 4 0.19330 x 13 5 0.04167 x 13 6 0.02468 x 13 7 0.16084 x 13 8 0.59576 x 13 9 0.14975 x 13 10 -0.00586 x 13 11 0.10850 x 13 12 0.09937 x 14 1 -0.10489 x 14 2 0.63895 x 14 3 0.01637 x 14 4 0.01013 x 14 5 0.02347 x 14 6 0.02018 x 14 7 0.04706 x 14 8 -0.13689 x 14 9 -0.00144 x 14 10 -0.05403 x 14 11 0.18084 x 14 12 0.16562 x 14 13 -0.06755 x 15 1 0.04291 x 15 2 0.47420 x 15 3 0.03879 x 15 4 -0.01184 x 15 5 0.00921 x 15 6 0.03584 x 15 7 0.10068 x 15 8 0.23320 x 15 9 0.03084 x 15 10 0.01243 x 15 11 -0.22511 x 15 12 -0.15108 x 15 13 0.09039 x 15 14 0.19347 x 16 1 0.35576 x 16 2 -0.17320 x 16 3 0.11745 x 16 4 0.06703 x 16 5 0.12846 x 16 6 0.16791 x 16 7 0.22355 x 16 8 -0.26290 x 16 9 0.04192 x 16 10 -0.18571 x 16 11 0.03268 x 16 12 0.05840 x 16 13 0.24263 x 16 14 0.24021 x 16 15 -0.51727 x 17 1 -0.09992 x 17 2 0.17513 x 17 3 -0.02031 x 17 4 -0.01697 x 17 5 -0.02399 x 17 6 0.14143 x 17 7 -0.56102 x 17 8 0.06207 x 17 9 -0.04630 x 17 10 -0.04665 x 17 11 -0.04142 x 17 12 -0.09796 x 17 13 0.25320 x 17 14 0.21079 x 17 15 -0.24114 x 17 16 -0.26682 x 18 1 -0.28398 x 18 2 0.03813 x 18 3 0.21056 x 18 4 0.16795 x 18 5 0.27488 x 18 6 -0.05489 x 18 7 -0.07605 x 18 8 0.13951 x 18 9 0.06539 x 18 10 -0.17498 x 18 11 0.12307 x 18 12 0.23927 x 18 13 -0.00629 x 18 14 -0.12981 x 18 15 0.05917 x 18 16 -0.11573 x 18 17 0.25803 x 19 1 0.03385 x 19 2 0.05131 x 19 3 0.02407 x 19 4 0.03269 x 19 5 0.10385 x 19 6 0.01513 x 19 7 -0.08410 x 19 8 -0.04597 x 19 9 0.34679 x 19 10 0.07634 x 19 11 -0.01171 x 19 12 -0.03181 x 19 13 0.10462 x 19 14 0.05164 x 19 15 0.01514 x 19 16 0.09749 x 19 17 0.04289 x 19 18 0.11502 x 20 1 0.19110 x 20 2 0.11107 x 20 3 0.19226 x 20 4 0.15766 x 20 5 0.22518 x 20 6 -0.03000 x 20 7 -0.18297 x 20 8 0.01803 x 20 9 -0.04954 x 20 10 -0.18830 x 20 11 -0.05486 x 20 12 0.04809 x 20 13 0.07911 x 20 14 -0.06170 x 20 15 0.14884 x 20 16 0.00436 x 20 17 -0.21034 x 20 18 0.43537 x 20 19 0.05553 x 21 1 0.14118 x 21 2 0.24822 x 21 3 0.08344 x 21 4 0.05466 x 21 5 0.11575 x 21 6 -0.00237 x 21 7 -0.11153 x 21 8 -0.04160 x 21 9 0.07347 x 21 10 -0.02985 x 21 11 -0.02428 x 21 12 -0.09279 x 21 13 0.25202 x 21 14 -0.20368 x 21 15 0.09743 x 21 16 -0.01757 x 21 17 0.08817 x 21 18 -0.00396 x 21 19 0.04414 x 22 1 -0.08177 x 22 2 0.15886 x 22 3 -0.23631 x 22 4 -0.15486 x 22 5 -0.31969 x 22 6 -0.04873 x 22 7 0.03652 x 22 8 0.06451 x 22 9 -0.14701 x 22 10 0.09201 x 22 11 0.24113 x 22 12 0.00294 x 22 13 0.04642 x 22 14 -0.14404 x 22 15 0.00440 x 22 16 -0.04794 x 22 17 0.25120 x 22 18 0.37844 x 22 19 -0.03903 x 22 20 0.00786 x 22 21 -0.38217 x 23 1 -0.09339 x 23 2 -0.14286 x 23 3 0.04363 x 23 4 0.10101 x 23 5 0.07113 x 23 6 -0.01455 x 23 7 -0.10072 x 23 8 0.10672 x 23 9 -0.17901 x 23 10 -0.11101 x 23 11 -0.00684 x 23 12 0.10400 x 23 13 -0.16054 x 23 14 -0.12869 x 23 15 -0.07102 x 23 16 0.02939 x 23 17 -0.03584 x 23 18 0.01665 x 23 19 0.08920 x 23 20 0.14296 x 23 21 0.15109 x 23 22 0.07450 x 24 1 -0.03018 x 24 2 0.05322 x 24 3 -0.00506 x 24 5 -0.01135 x 24 6 -0.01572 x 24 7 -0.06230 x 24 8 -0.17679 x 24 9 -0.03769 x 24 10 -0.01557 x 24 11 0.03982 x 24 12 0.03146 x 24 13 -0.02534 x 24 14 -0.00325 x 24 15 0.04541 x 24 16 -0.05548 x 24 17 0.03961 x 24 18 0.00736 x 24 19 -0.00528 x 24 20 -0.02387 x 24 21 0.04612 x 24 22 -0.06644 x 24 23 -0.00595 x 25 1 0.02913 x 25 2 0.18000 x 25 3 -0.01186 x 25 4 0.01780 x 25 5 -0.02149 x 25 6 -0.03417 x 25 7 0.36792 x 25 8 -0.23475 x 25 9 -0.13787 x 25 10 -0.05864 x 25 11 -0.01277 x 25 12 -0.07584 x 25 13 0.15064 x 25 14 -0.03225 x 25 15 0.20272 x 25 16 -0.16683 x 25 17 -0.10358 x 25 18 0.04027 x 25 19 -0.05934 x 25 20 -0.11428 x 25 21 0.02548 x 25 22 -0.13330 x 25 23 0.03114 x 25 24 -0.02528 x 26 1 0.06942 x 26 2 0.02599 x 26 3 -0.10525 x 26 4 -0.05191 x 26 5 -0.12666 x 26 6 0.02259 x 26 7 -0.17053 x 26 8 0.03176 x 26 9 -0.07605 x 26 10 0.01474 x 26 11 -0.00833 x 26 12 -0.10365 x 26 13 0.19520 x 26 14 0.12158 x 26 15 -0.01778 x 26 16 0.02121 x 26 17 -0.13285 x 26 18 -0.02893 x 26 19 -0.16268 x 26 20 -0.13984 x 26 21 0.26156 x 26 22 -0.14096 x 26 23 0.18717 x 26 24 -0.07719 x 26 25 -0.04457 x 27 1 0.06455 x 27 2 -0.02661 x 27 3 0.04424 x 27 4 0.02286 x 27 5 0.06188 x 27 6 0.01351 x 27 7 -0.03297 x 27 8 -0.11926 x 27 9 0.05452 x 27 10 -0.01342 x 27 11 0.02631 x 27 12 0.05934 x 27 13 -0.03721 x 27 14 0.17042 x 27 15 0.05788 x 27 16 0.10294 x 27 17 -0.20155 x 27 18 0.00838 x 27 19 -0.02837 x 27 20 -0.09376 x 27 21 -0.38100 x 27 22 -0.13306 x 27 23 -0.05378 x 27 24 0.04061 x 27 25 0.18164 x 27 26 0.26348 x 28 1 0.12463 x 28 2 -0.09094 x 28 3 -0.06799 x 28 4 -0.05213 x 28 5 -0.09812 x 28 6 -0.03039 x 28 7 -0.42574 x 28 8 -0.04872 x 28 9 0.00663 x 28 10 0.02047 x 28 11 0.14905 x 28 12 0.07506 x 28 13 0.00219 x 28 14 -0.04501 x 28 15 -0.07520 x 28 16 0.20660 x 28 17 -0.02068 x 28 18 0.22698 x 28 19 -0.13487 x 28 20 -0.25847 x 28 21 0.08896 x 28 22 0.17449 x 28 23 0.16152 x 28 24 -0.05857 x 28 25 -0.12885 x 28 26 -0.05824 x 28 27 -0.13471 x 29 1 -0.03491 x 29 2 0.13283 x 29 3 0.03771 x 29 4 0.02576 x 29 5 0.06205 x 29 6 0.02912 x 29 7 0.26284 x 29 8 -0.03892 x 29 9 0.01751 x 29 10 0.01170 x 29 11 -0.18511 x 29 12 -0.12333 x 29 13 0.01440 x 29 14 -0.13258 x 29 15 -0.09481 x 29 16 -0.12848 x 29 17 -0.04040 x 29 18 -0.18478 x 29 19 0.06253 x 29 20 0.14752 x 29 21 -0.09232 x 29 22 -0.20566 x 29 23 -0.03556 x 29 24 0.00991 x 29 25 0.01375 x 29 26 0.01540 x 29 27 0.07639 x 29 28 0.04058 x 30 1 0.08752 x 30 2 -0.00578 x 30 3 -0.02129 x 30 4 0.02567 x 30 5 0.00557 x 30 6 0.02028 x 30 7 -0.06099 x 30 8 -0.19021 x 30 9 -0.12293 x 30 10 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23 15 0.00896 z 23 16 -0.06101 z 23 17 0.18702 z 23 18 0.24686 z 23 19 -0.07651 z 23 20 -0.10613 z 23 21 0.04021 z 23 22 0.06619 z 24 1 0.00907 z 24 2 -0.00413 z 24 3 -0.00485 z 24 4 0.02147 z 24 5 -0.02600 z 24 6 0.00731 z 24 7 -0.62691 z 24 8 -0.58821 z 24 9 -0.02699 z 24 10 -0.02699 z 24 11 0.07318 z 24 12 0.00612 z 24 13 0.02407 z 24 14 -0.06362 z 24 15 0.04526 z 24 16 -0.10032 z 24 17 0.13987 z 24 18 -0.05623 z 24 19 0.03027 z 24 20 0.12438 z 24 21 0.22409 z 24 22 0.03022 z 24 23 -0.11644 z 25 1 -0.03386 z 25 2 -0.05278 z 25 3 -0.00200 z 25 4 0.10536 z 25 5 -0.12755 z 25 6 -0.02958 z 25 7 0.40860 z 25 8 -0.13906 z 25 9 -0.00719 z 25 10 -0.10059 z 25 11 0.09978 z 25 12 -0.06035 z 25 13 0.10230 z 25 14 -0.12154 z 25 15 0.02788 z 25 16 -0.06200 z 25 17 0.24729 z 25 18 0.16031 z 25 19 -0.09360 z 25 20 -0.01655 z 25 21 0.01226 z 25 22 0.13398 z 25 23 0.01281 z 25 24 -0.16188 z 26 1 -0.05340 z 26 2 0.03236 z 26 3 -0.04315 z 26 4 0.13121 z 26 5 -0.12306 z 26 6 -0.01037 z 26 7 -0.17850 z 26 8 0.24525 z 26 9 -0.05599 z 26 10 -0.02073 z 26 11 0.04118 z 26 12 0.06737 z 26 13 -0.07487 z 26 14 0.16439 z 26 15 -0.05716 z 26 16 0.15677 z 26 17 -0.07638 z 26 18 0.14092 z 26 19 -0.16367 z 26 20 -0.09261 z 26 21 -0.03069 z 26 22 -0.03425 z 26 23 -0.16461 z 26 24 -0.11853 z 26 25 0.10906 z 27 1 -0.02437 z 27 2 -0.00612 z 27 3 0.01623 z 27 4 -0.05760 z 27 5 0.05420 z 27 6 -0.03679 z 27 7 0.06938 z 27 8 -0.00278 z 27 9 0.02972 z 27 10 0.02068 z 27 11 -0.04532 z 27 12 -0.03206 z 27 13 0.01730 z 27 14 -0.06692 z 27 15 0.00298 z 27 16 -0.03721 z 27 17 0.08027 z 27 18 -0.13089 z 27 19 0.10180 z 27 20 0.02570 z 27 21 0.03972 z 27 22 0.03767 z 27 23 0.12226 z 27 24 -0.08782 z 27 25 0.05791 z 27 26 -0.14420 z 28 1 -0.00233 z 28 2 -0.17774 z 28 3 -0.02815 z 28 4 0.02666 z 28 5 -0.00112 z 28 6 0.02259 z 28 7 0.14147 z 28 8 -0.23995 z 28 9 -0.08695 z 28 10 0.04482 z 28 11 -0.08469 z 28 12 -0.06768 z 28 13 0.00350 z 28 14 -0.37400 z 28 15 -0.20792 z 28 16 -0.01049 z 28 17 -0.04803 z 28 18 0.00587 z 28 19 -0.04197 z 28 20 0.00121 z 28 21 -0.18817 z 28 22 -0.06072 z 28 23 0.00731 z 28 24 -0.04592 z 28 25 -0.22574 z 28 26 -0.03087 z 28 27 0.05418 z 29 1 0.08194 z 29 2 -0.28488 z 29 3 0.01220 z 29 4 -0.02269 z 29 5 0.00976 z 29 6 -0.01292 z 29 7 -0.20265 z 29 8 -0.12189 z 29 9 0.06217 z 29 10 0.00380 z 29 11 -0.10655 z 29 12 -0.03507 z 29 13 -0.05790 z 29 14 -0.35145 z 29 15 -0.36888 z 29 16 0.17408 z 29 17 -0.17638 z 29 18 0.00892 z 29 19 -0.03185 z 29 20 -0.15286 z 29 21 -0.23865 z 29 22 -0.13139 z 29 23 0.18801 z 29 24 -0.06257 z 29 25 -0.12183 z 29 26 -0.08648 z 29 27 0.02125 z 29 28 0.14238 z 30 1 0.15634 z 30 2 0.01898 z 30 3 -0.01195 z 30 4 0.12163 z 30 5 -0.15413 z 30 6 -0.05463 z 30 7 -0.24603 z 30 8 0.08669 z 30 9 0.05786 z 30 10 -0.04009 z 30 11 -0.07953 z 30 12 0.00642 z 30 13 -0.14767 z 30 14 0.10487 z 30 15 -0.04869 z 30 16 0.09704 z 30 17 0.07270 z 30 18 0.43775 z 30 19 -0.23456 z 30 20 -0.32896 z 30 21 -0.14713 z 30 22 0.13193 z 30 23 0.10182 z 30 24 0.05174 z 30 25 0.08139 z 30 26 -0.04557 z 30 27 -0.05529 z 30 28 -0.08533 z 30 29 0.04724 z 31 1 0.01345 z 31 3 -0.02240 z 31 4 0.06583 z 31 5 -0.06781 z 31 6 -0.02378 z 31 7 -0.07141 z 31 8 -0.09398 z 31 9 -0.03647 z 31 10 -0.00978 z 31 11 0.10940 z 31 12 0.07262 z 31 13 -0.02110 z 31 14 0.05576 z 31 15 0.04682 z 31 16 0.08232 z 31 17 0.02893 z 31 18 0.14703 z 31 19 -0.08298 z 31 20 -0.09742 z 31 21 -0.11451 z 31 22 0.05174 z 31 23 0.05575 z 31 24 -0.01588 z 31 25 -0.09019 z 31 26 -0.04308 z 31 27 0.04481 z 31 28 -0.07806 z 31 29 -0.00534 z 31 30 0.09815 z 32 1 0.27627 z 32 2 0.07733 z 32 3 0.02422 z 32 4 -0.10744 z 32 5 0.12973 z 32 6 0.03038 z 32 7 0.00409 z 32 8 -0.14060 z 32 9 0.03139 z 32 10 0.10609 z 32 11 -0.45277 z 32 12 -0.15236 z 32 13 -0.26054 z 32 14 0.24393 z 32 15 0.10224 z 32 16 -0.39026 z 32 17 0.05630 z 32 18 0.06871 z 32 19 0.10164 z 32 20 -0.03567 z 32 21 -0.13019 z 32 22 0.07753 z 32 23 0.09900 z 32 24 -0.03804 z 32 25 -0.15638 z 32 26 -0.05622 z 32 27 -0.15524 z 32 28 -0.05932 z 32 29 0.05068 z 32 30 -0.02785 z 32 31 0.02219 z 33 1 0.04114 z 33 2 0.03555 z 33 3 -0.06519 z 33 4 0.05829 z 33 5 -0.05201 z 33 6 0.00351 z 33 7 0.06956 z 33 8 -0.09363 z 33 9 -0.10001 z 33 10 0.10238 z 33 11 -0.06964 z 33 12 0.00683 z 33 13 -0.01886 z 33 14 0.00342 z 33 15 0.09611 z 33 16 -0.09189 z 33 17 0.10045 z 33 18 0.04112 z 33 19 -0.01759 z 33 20 0.09541 z 33 21 -0.03184 z 33 22 0.06411 z 33 23 -0.02647 z 33 24 0.00529 z 33 25 -0.02573 z 33 26 -0.17380 z 33 27 0.12740 z 33 28 -0.03332 z 33 29 0.01253 z 33 30 -0.06284 z 33 31 0.06852 z 33 32 0.07181 z 34 1 0.00658 z 34 2 0.00676 z 34 3 -0.10530 z 34 4 0.18017 z 34 5 -0.42969 z 34 6 0.01923 z 34 7 0.03518 z 34 8 -0.03672 z 34 9 0.26496 z 34 10 0.13840 z 34 11 -0.08629 z 34 12 0.11760 z 34 13 0.04424 z 34 14 -0.01278 z 34 15 0.06649 z 34 16 0.06354 z 34 17 -0.00835 z 34 18 0.18044 z 34 20 0.28609 z 34 21 0.06340 z 34 22 -0.19629 z 34 23 0.17646 z 34 25 0.01101 z 34 26 -0.07140 z 34 27 0.08344 z 34 28 -0.10726 z 34 29 0.05180 z 34 30 0.01178 z 34 31 -0.02786 z 34 32 0.01845 z 34 33 -0.18626 z 35 1 -0.06897 z 35 2 0.02968 z 35 3 0.00168 z 35 4 -0.00101 z 35 5 0.00217 z 35 7 -0.03403 z 35 8 -0.25960 z 35 9 -0.02183 z 35 10 -0.04160 z 35 11 0.24864 z 35 12 0.15928 z 35 13 -0.01396 z 35 14 0.44490 z 35 15 0.26531 z 35 16 0.11498 z 35 17 -0.16167 z 35 18 -0.09654 z 35 19 -0.05133 z 35 20 -0.11259 z 35 21 -0.21479 z 35 22 -0.24223 z 35 23 0.26880 z 35 24 -0.10021 z 35 25 -0.33719 z 35 26 -0.03616 z 35 27 -0.06042 z 35 28 0.24020 z 35 29 -0.18235 z 35 30 -0.09345 z 35 31 0.21911 z 35 32 0.01504 z 35 33 -0.02852 z 35 34 0.00439 z 36 1 -0.04891 z 36 2 0.01002 z 36 3 0.02437 z 36 4 -0.08668 z 36 5 0.12203 z 36 6 -0.12804 z 36 7 -0.11771 z 36 8 -0.02786 z 36 9 -0.02818 z 36 10 -0.00836 z 36 11 0.29908 z 36 12 0.14768 z 36 13 0.06342 z 36 14 -0.01686 z 36 15 0.00942 z 36 16 0.15020 z 36 17 0.07290 z 36 18 0.04640 z 36 19 0.26598 z 36 20 0.11851 z 36 21 -0.32558 z 36 22 0.48366 z 36 23 0.09776 z 36 24 -0.03654 z 36 25 -0.15776 z 36 26 -0.19302 z 36 27 -0.05502 z 36 28 -0.22744 z 36 29 0.18133 z 36 30 -0.10322 z 36 31 -0.27788 z 36 32 0.03951 z 36 33 -0.18297 z 36 34 0.05171 z 36 35 0.03086 Num. of Coriolis couplings larger than 0.100D-02: 1846 over 1998 ........................................................ : 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 3648.02269 7.84089 0.50362 2 2 3635.78114 7.78835 0.50025 3 3 3118.74151 5.73072 0.36809 4 4 3105.36878 5.68168 0.36494 5 5 3038.92791 5.44115 0.34949 6 6 3010.73781 5.34067 0.34303 7 7 1837.82022 1.99001 0.12782 8 8 1800.49504 1.91000 0.12268 9 9 1497.08632 1.32052 0.08482 10 10 1494.26291 1.31554 0.08450 11 11 1422.83961 1.19278 0.07661 12 12 1412.23038 1.17506 0.07547 13 13 1390.41755 1.13904 0.07316 14 14 1354.86639 1.08154 0.06947 15 15 1342.75206 1.06229 0.06823 16 16 1292.01158 0.98352 0.06317 17 17 1191.29149 0.83615 0.05371 18 18 1126.76297 0.74802 0.04805 19 19 1115.49272 0.73313 0.04709 20 20 1048.75929 0.64804 0.04162 21 21 989.05035 0.57635 0.03702 22 22 948.79130 0.53039 0.03407 23 23 808.63864 0.38526 0.02475 24 24 763.22624 0.34321 0.02204 25 25 732.64257 0.31625 0.02031 26 26 665.11852 0.26064 0.01674 27 27 629.12809 0.23320 0.01498 28 28 575.37829 0.19506 0.01253 29 29 552.79379 0.18004 0.01156 30 30 443.61654 0.11595 0.00745 31 31 382.07742 0.08601 0.00552 32 32 365.38084 0.07866 0.00505 33 33 243.15969 0.03484 0.00224 34 34 221.22080 0.02883 0.00185 35 35 134.69350 0.01069 0.00069 36 36 93.91265 0.00520 0.00033 Num. of 2nd derivatives larger than 0.371D-04: 36 over 666 ........................................................ : 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 2278.43955 50.94021 1.73142 2 1 1 75.30766 1.68086 0.05713 2 2 1 81.01152 1.80514 0.06136 2 2 2 -2263.31467 -50.34757 -1.71128 3 1 1 0.21858 0.00452 0.00015 3 2 2 -0.49261 -0.01015 -0.00034 3 3 1 0.18618 0.00356 0.00012 3 3 2 -0.07470 -0.00143 -0.00005 3 3 3 839.71373 14.84012 0.50441 4 1 1 2.21616 0.04571 0.00155 4 2 2 1.92993 0.03968 0.00135 4 3 1 0.49820 0.00950 0.00032 4 3 2 -0.22695 -0.00432 -0.00015 4 3 3 -625.71684 -11.03445 -0.37505 4 4 1 -0.67057 -0.01276 -0.00043 4 4 2 0.75703 0.01438 0.00049 4 4 3 -485.37824 -8.54122 -0.29031 4 4 4 384.98098 6.75999 0.22977 5 1 1 0.72505 0.01480 0.00050 5 2 2 1.43796 0.02924 0.00099 5 3 1 -0.10765 -0.00203 -0.00007 5 3 2 -0.13577 -0.00256 -0.00009 5 3 3 1008.14101 17.58725 0.59778 5 4 1 -1.08746 -0.02047 -0.00070 5 4 2 0.75882 0.01426 0.00048 5 4 3 16.82628 0.29291 0.00996 5 4 4 1171.66098 20.35224 0.69176 5 5 1 -0.39903 -0.00743 -0.00025 5 5 2 0.52202 0.00971 0.00033 5 5 3 -85.07597 -1.46506 -0.04980 5 5 4 72.54497 1.24658 0.04237 5 5 5 1058.04189 17.98541 0.61131 6 1 1 2.66097 0.05405 0.00184 6 2 2 2.54080 0.05143 0.00175 6 3 1 -0.10521 -0.00198 -0.00007 6 3 2 0.06261 0.00117 0.00004 6 3 3 -28.72434 -0.49877 -0.01695 6 4 1 -0.26153 -0.00490 -0.00017 6 4 2 0.13802 0.00258 0.00009 6 4 3 -88.02358 -1.52517 -0.05184 6 4 4 -36.90945 -0.63815 -0.02169 6 5 3 68.51504 1.17438 0.03992 6 5 4 99.22379 1.69709 0.05768 6 5 5 -23.78317 -0.40241 -0.01368 6 6 1 2.78778 0.05144 0.00175 6 6 2 -1.47818 -0.02723 -0.00093 6 6 3 103.37220 1.76361 0.05994 6 6 4 142.16623 2.42026 0.08226 6 6 5 -30.24285 -0.50932 -0.01731 6 6 6 -1933.93692 -32.41818 -1.10187 7 1 1 -20.15680 -0.31987 -0.01087 7 2 1 0.16587 0.00263 0.00009 7 2 2 -11.60191 -0.18349 -0.00624 7 3 3 -7.76758 -0.10538 -0.00358 7 4 1 0.17480 0.00256 0.00009 7 4 3 -0.43495 -0.00589 -0.00020 7 4 4 -1.99492 -0.02695 -0.00092 7 5 1 0.08356 0.00121 0.00004 7 5 3 -2.01035 -0.02692 -0.00092 7 5 4 2.14939 0.02872 0.00098 7 5 5 -4.66244 -0.06163 -0.00209 7 6 1 -0.16872 -0.00243 -0.00008 7 6 2 0.09375 0.00135 0.00005 7 6 3 -0.11414 -0.00152 -0.00005 7 6 4 0.34908 0.00464 0.00016 7 6 5 -0.24242 -0.00319 -0.00011 7 6 6 -9.31189 -0.12195 -0.00415 7 7 1 -7.06491 -0.07957 -0.00270 7 7 2 -1.96492 -0.02209 -0.00075 7 7 3 0.79554 0.00829 0.00028 7 7 4 -0.22669 -0.00236 -0.00008 7 7 5 1.27267 0.01308 0.00044 7 7 6 -1.27297 -0.01303 -0.00044 7 7 7 359.18996 2.87155 0.09760 8 1 1 -10.22837 -0.16066 -0.00546 8 2 1 -0.15700 -0.00246 -0.00008 8 2 2 0.24495 0.00383 0.00013 8 3 2 -0.08940 -0.00130 -0.00004 8 3 3 5.86392 0.07874 0.00268 8 4 1 0.17210 0.00249 0.00008 8 4 3 0.85940 0.01152 0.00039 8 4 4 1.21851 0.01629 0.00055 8 5 1 0.09540 0.00137 0.00005 8 5 3 1.44148 0.01911 0.00065 8 5 4 -1.29876 -0.01718 -0.00058 8 5 5 5.13567 0.06720 0.00228 8 6 1 -0.17818 -0.00254 -0.00009 8 6 2 0.25112 0.00358 0.00012 8 6 3 0.36383 0.00480 0.00016 8 6 6 1.70275 0.02207 0.00075 8 7 1 -7.78923 -0.08684 -0.00295 8 7 2 1.94353 0.02163 0.00074 8 7 3 -0.50067 -0.00516 -0.00018 8 7 4 0.29597 0.00304 0.00010 8 7 5 -0.90308 -0.00919 -0.00031 8 7 7 17.99137 0.14236 0.00484 8 8 1 -7.41601 -0.08183 -0.00278 8 8 2 20.76422 0.22874 0.00777 8 8 3 0.80887 0.00825 0.00028 8 8 4 -0.66229 -0.00674 -0.00023 8 8 5 1.37818 0.01388 0.00047 8 8 6 0.96690 0.00969 0.00033 8 8 7 331.49788 2.59634 0.08825 8 8 8 -143.64517 -1.11357 -0.03785 9 1 1 3.62060 0.05186 0.00176 9 2 1 0.14872 0.00213 0.00007 9 3 3 -67.08795 -0.82146 -0.02792 9 4 3 23.45084 0.28653 0.00974 9 4 4 95.63583 1.16599 0.03963 9 5 3 11.48729 0.13884 0.00472 9 5 4 2.13420 0.02574 0.00087 9 6 3 -2.48595 -0.02991 -0.00102 9 6 4 8.82617 0.10596 0.00360 9 6 5 0.96690 0.01148 0.00039 9 6 6 -1.27133 -0.01503 -0.00051 9 7 1 3.01149 0.03061 0.00104 9 7 3 1.41526 0.01330 0.00045 9 7 4 -0.54838 -0.00514 -0.00017 9 7 5 -0.95109 -0.00882 -0.00030 9 7 6 0.12929 0.00119 0.00004 9 7 7 1.25443 0.00905 0.00031 9 8 1 2.35513 0.02370 0.00081 9 8 2 0.11836 0.00119 0.00004 9 8 3 -0.77079 -0.00717 -0.00024 9 8 4 1.07775 0.01001 0.00034 9 8 5 1.01486 0.00932 0.00032 9 8 6 -2.38862 -0.02183 -0.00074 9 8 7 14.52696 0.10375 0.00353 9 8 8 -5.34331 -0.03777 -0.00128 9 9 1 -0.75733 -0.00695 -0.00024 9 9 2 -0.35749 -0.00327 -0.00011 9 9 3 60.91132 0.51674 0.01756 9 9 4 14.09263 0.11930 0.00405 9 9 5 -122.53880 -1.02617 -0.03488 9 9 6 10.46242 0.08721 0.00296 9 9 7 0.56717 0.00369 0.00013 9 9 8 -1.23686 -0.00797 -0.00027 9 9 9 -63.86189 -0.37536 -0.01276 10 1 1 3.68979 0.05280 0.00179 10 2 1 0.19294 0.00276 0.00009 10 2 2 -0.74652 -0.01065 -0.00036 10 3 1 0.10756 0.00142 0.00005 10 3 3 -25.55802 -0.31265 -0.01063 10 4 3 -82.94583 -1.01249 -0.03441 10 4 4 20.19511 0.24599 0.00836 10 5 3 -3.96358 -0.04786 -0.00163 10 5 4 6.67127 0.08039 0.00273 10 5 5 1.83593 0.02188 0.00074 10 6 1 -0.10130 -0.00132 -0.00004 10 6 3 -7.37712 -0.08867 -0.00301 10 6 4 -2.50800 -0.03008 -0.00102 10 6 5 0.23345 0.00277 0.00009 10 6 6 -10.26507 -0.12122 -0.00412 10 7 1 8.03939 0.08165 0.00278 10 7 2 0.15363 0.00156 0.00005 10 7 3 -1.33856 -0.01257 -0.00043 10 7 5 -1.12680 -0.01044 -0.00036 10 7 6 1.06220 0.00980 0.00033 10 7 7 4.13055 0.02978 0.00101 10 8 1 6.89073 0.06927 0.00235 10 8 3 1.82162 0.01693 0.00058 10 8 4 1.65649 0.01536 0.00052 10 8 5 1.29568 0.01189 0.00040 10 8 6 -0.64743 -0.00591 -0.00020 10 8 7 15.92082 0.11360 0.00386 10 8 8 -3.59965 -0.02542 -0.00086 10 9 1 -2.83247 -0.02596 -0.00088 10 9 3 -24.69229 -0.20928 -0.00711 10 9 4 49.73576 0.42063 0.01430 10 9 5 6.94312 0.05809 0.00197 10 9 6 2.96671 0.02471 0.00084 10 9 8 -0.25518 -0.00164 -0.00006 10 9 9 45.31108 0.26607 0.00904 10 10 1 -6.93326 -0.06349 -0.00216 10 10 2 -0.53020 -0.00485 -0.00016 10 10 3 -66.96313 -0.56701 -0.01927 10 10 4 -4.27705 -0.03614 -0.00123 10 10 5 -109.73587 -0.91722 -0.03118 10 10 6 3.27814 0.02727 0.00093 10 10 8 0.76343 0.00491 0.00017 10 10 9 51.32631 0.30111 0.01023 10 10 10 -43.18467 -0.25311 -0.00860 11 1 1 -27.86559 -0.38908 -0.01322 11 2 1 -1.21881 -0.01699 -0.00058 11 2 2 1.90079 0.02645 0.00090 11 3 3 -46.43621 -0.55431 -0.01884 11 4 1 0.59081 0.00761 0.00026 11 4 3 -12.70596 -0.15135 -0.00514 11 4 4 -7.86497 -0.09348 -0.00318 11 5 1 0.15404 0.00196 0.00007 11 5 3 5.71465 0.06734 0.00229 11 5 4 6.75369 0.07941 0.00270 11 5 5 14.94616 0.17385 0.00591 11 6 1 0.28320 0.00359 0.00012 11 6 3 -4.48916 -0.05265 -0.00179 11 6 4 -2.40625 -0.02816 -0.00096 11 6 5 0.87541 0.01013 0.00034 11 6 6 9.83025 0.11328 0.00385 11 7 1 -47.47217 -0.47047 -0.01599 11 7 2 -0.31825 -0.00315 -0.00011 11 7 3 0.78012 0.00715 0.00024 11 7 4 0.73390 0.00671 0.00023 11 7 5 1.99332 0.01803 0.00061 11 7 6 -0.81438 -0.00733 -0.00025 11 7 7 -65.93695 -0.46382 -0.01576 11 8 1 -40.96116 -0.40180 -0.01366 11 8 2 6.27368 0.06144 0.00209 11 8 4 -1.52689 -0.01382 -0.00047 11 8 5 -3.11258 -0.02787 -0.00095 11 8 6 4.66529 0.04157 0.00141 11 8 7 -81.67538 -0.56866 -0.01933 11 8 8 -28.67881 -0.19764 -0.00672 11 9 1 16.22189 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36 36 3 -25.14094 -0.01338 -0.00045 36 36 4 109.14816 0.05796 0.00197 36 36 5 -151.49736 -0.07958 -0.00271 36 36 6 148.65413 0.07773 0.00264 36 36 7 -53.95678 -0.02204 -0.00075 36 36 8 -27.85941 -0.01126 -0.00038 36 36 9 -3.44079 -0.00127 -0.00004 36 36 10 -24.73844 -0.00911 -0.00031 36 36 11 31.90726 0.01147 0.00039 36 36 12 15.65902 0.00561 0.00019 36 36 13 12.45556 0.00443 0.00015 36 36 14 18.86600 0.00662 0.00022 36 36 15 8.54501 0.00298 0.00010 36 36 16 24.57322 0.00842 0.00029 36 36 17 37.17756 0.01223 0.00042 36 36 18 5.86076 0.00187 0.00006 36 36 19 -61.73153 -0.01965 -0.00067 36 36 21 -36.73427 -0.01101 -0.00037 36 36 22 -53.39827 -0.01567 -0.00053 36 36 23 -65.20147 -0.01767 -0.00060 36 36 24 20.54807 0.00541 0.00018 36 36 25 -7.25957 -0.00187 -0.00006 36 36 26 -83.36852 -0.02049 -0.00070 36 36 27 -7.55520 -0.00181 -0.00006 36 36 28 -6.83260 -0.00156 -0.00005 36 36 30 64.34185 0.01291 0.00044 36 36 31 30.99772 0.00577 0.00020 36 36 32 116.34688 0.02119 0.00072 36 36 33 35.02857 0.00521 0.00018 36 36 35 -44.14097 -0.00488 -0.00017 36 36 36 -94.64766 -0.00874 -0.00030 Num. of 3rd derivatives larger than 0.371D-04: 7609 over 8436 ........................................................ : : : 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 1287.54392 299.43380 5.38573 2 1 1 1 44.59176 10.35293 0.18621 2 2 1 1 2.97816 0.69028 0.01242 2 2 2 1 -42.97052 -9.94305 -0.17884 2 2 2 2 1249.05137 288.53565 5.18971 3 1 1 1 0.04016 0.00864 0.00016 3 2 2 2 0.23778 0.05087 0.00092 3 3 2 2 0.03293 0.00653 0.00012 3 3 3 1 -0.09414 -0.01731 -0.00031 3 3 3 3 632.98413 107.59084 1.93517 4 1 1 1 1.46142 0.31357 0.00564 4 2 1 1 0.04807 0.01030 0.00019 4 2 2 1 0.03015 0.00645 0.00012 4 2 2 2 -0.89728 -0.19156 -0.00345 4 3 3 1 -0.09319 -0.01710 -0.00031 4 3 3 2 0.02666 0.00488 0.00009 4 3 3 3 -58.53683 -9.92838 -0.17858 4 4 1 1 0.07709 0.01526 0.00027 4 4 2 2 0.04636 0.00915 0.00016 4 4 3 1 0.01429 0.00262 0.00005 4 4 3 2 -0.08287 -0.01514 -0.00027 4 4 3 3 181.48211 30.71497 0.55245 4 4 4 1 -0.59295 -0.10830 -0.00195 4 4 4 2 0.41553 0.07577 0.00136 4 4 4 3 40.32784 6.81064 0.12250 4 4 4 4 531.69541 89.60103 1.61160 5 1 1 1 0.64478 0.13686 0.00246 5 2 1 1 0.01878 0.00398 0.00007 5 2 2 1 0.02499 0.00529 0.00010 5 2 2 2 -0.79601 -0.16811 -0.00302 5 3 1 1 -0.01598 -0.00314 -0.00006 5 3 3 1 0.05068 0.00920 0.00017 5 3 3 3 215.86746 36.21931 0.65145 5 4 1 1 0.04273 0.00837 0.00015 5 4 3 3 -187.24617 -31.34966 -0.56387 5 4 4 1 -0.31264 -0.05649 -0.00102 5 4 4 2 0.32834 0.05923 0.00107 5 4 4 3 -170.18379 -28.43184 -0.51139 5 4 4 4 152.71787 25.45913 0.45792 5 5 1 1 0.05176 0.01003 0.00018 5 5 2 2 0.02812 0.00543 0.00010 5 5 3 1 -0.01668 -0.00299 -0.00005 5 5 3 2 -0.05334 -0.00954 -0.00017 5 5 3 3 295.55498 48.95102 0.88045 5 5 4 1 -0.42869 -0.07663 -0.00138 5 5 4 2 0.29015 0.05178 0.00093 5 5 4 3 10.84313 1.79203 0.03223 5 5 4 4 399.79140 65.93116 1.18586 5 5 5 1 -0.19029 -0.03365 -0.00061 5 5 5 2 0.21031 0.03712 0.00067 5 5 5 3 -51.56320 -8.43012 -0.15163 5 5 5 4 46.25425 7.54593 0.13572 5 5 5 5 338.90561 54.69445 0.98375 6 1 1 1 1.17008 0.24721 0.00445 6 2 1 1 0.04680 0.00987 0.00018 6 2 2 1 0.04345 0.00915 0.00016 6 2 2 2 -1.28974 -0.27112 -0.00488 6 3 1 1 -0.01551 -0.00303 -0.00005 6 3 3 1 -0.01278 -0.00231 -0.00004 6 3 3 3 29.10352 4.86043 0.08742 6 4 1 1 0.01166 0.00227 0.00004 6 4 3 3 15.14102 2.52320 0.04538 6 4 4 1 -0.03589 -0.00645 -0.00012 6 4 4 2 0.03078 0.00553 0.00010 6 4 4 3 17.83954 2.96652 0.05336 6 4 4 4 42.09422 6.98478 0.12563 6 5 1 1 0.02016 0.00389 0.00007 6 5 3 3 -8.47774 -1.39759 -0.02514 6 5 4 4 -6.60806 -1.08469 -0.01951 6 5 5 1 -0.02795 -0.00492 -0.00009 6 5 5 2 0.01693 0.00297 0.00005 6 5 5 3 20.14689 3.27852 0.05897 6 5 5 4 32.26219 5.23879 0.09423 6 5 5 5 -6.82707 -1.09667 -0.01973 6 6 1 1 0.21539 0.04134 0.00074 6 6 2 2 0.08306 0.01589 0.00029 6 6 3 1 0.02508 0.00445 0.00008 6 6 3 2 -0.04530 -0.00803 -0.00014 6 6 3 3 7.22250 1.18512 0.02132 6 6 4 1 0.04263 0.00755 0.00014 6 6 4 2 -0.06443 -0.01139 -0.00020 6 6 4 3 8.03192 1.31511 0.02365 6 6 4 4 11.75677 1.92087 0.03455 6 6 5 2 0.01320 0.00231 0.00004 6 6 5 3 -4.49563 -0.72818 -0.01310 6 6 5 4 -4.69831 -0.75937 -0.01366 6 6 5 5 4.73423 0.75695 0.01361 6 6 6 1 -0.48808 -0.08510 -0.00153 6 6 6 2 0.78060 0.13588 0.00244 6 6 6 3 -64.15443 -10.34307 -0.18603 6 6 6 4 -85.75642 -13.79610 -0.24814 6 6 6 5 23.86890 3.79862 0.06832 6 6 6 6 1098.80564 174.05659 3.13065 7 1 1 1 -10.13434 -1.67285 -0.03009 7 2 1 1 -0.40194 -0.06624 -0.00119 7 2 2 1 -0.12348 -0.02031 -0.00037 7 2 2 2 3.04955 0.50085 0.00901 7 3 1 1 0.01988 0.00303 0.00005 7 3 3 2 0.02031 0.00286 0.00005 7 3 3 3 -1.88447 -0.24589 -0.00442 7 4 1 1 0.08208 0.01250 0.00022 7 4 3 3 0.94605 0.12318 0.00222 7 4 4 1 -0.03211 -0.00451 -0.00008 7 4 4 2 0.02386 0.00335 0.00006 7 4 4 3 0.07369 0.00957 0.00017 7 4 4 4 1.10328 0.14303 0.00257 7 5 1 1 0.05603 0.00844 0.00015 7 5 2 2 -0.01548 -0.00232 -0.00004 7 5 3 3 -1.83725 -0.23664 -0.00426 7 5 4 4 -0.17764 -0.02278 -0.00041 7 5 5 3 -0.48077 -0.06113 -0.00110 7 5 5 4 0.74007 0.09389 0.00169 7 5 5 5 -1.08119 -0.13569 -0.00244 7 6 1 1 -0.18198 -0.02729 -0.00049 7 6 2 2 0.02471 0.00369 0.00007 7 6 3 3 0.06461 0.00828 0.00015 7 6 4 4 0.14738 0.01881 0.00034 7 6 5 5 0.07714 0.00964 0.00017 7 6 6 1 0.02070 0.00282 0.00005 7 6 6 2 0.03144 0.00428 0.00008 7 6 6 3 -0.17433 -0.02196 -0.00039 7 6 6 4 -0.20743 -0.02607 -0.00047 7 6 6 6 3.03195 0.37524 0.00675 7 7 1 1 -8.98793 -1.05304 -0.01894 7 7 2 1 -0.29115 -0.03405 -0.00061 7 7 2 2 -1.17224 -0.13688 -0.00246 7 7 3 3 -0.17175 -0.01720 -0.00031 7 7 4 3 0.04668 0.00467 0.00008 7 7 4 4 -0.19151 -0.01910 -0.00034 7 7 5 3 -0.02905 -0.00287 -0.00005 7 7 5 4 -0.07786 -0.00768 -0.00014 7 7 5 5 -0.17661 -0.01724 -0.00031 7 7 6 3 0.02180 0.00215 0.00004 7 7 6 4 0.03574 0.00351 0.00006 7 7 6 5 -0.03748 -0.00364 -0.00007 7 7 6 6 -0.57244 -0.05535 -0.00100 7 7 7 1 0.74481 0.06194 0.00111 7 7 7 2 -0.36780 -0.03053 -0.00055 7 7 7 3 0.13186 0.01014 0.00018 7 7 7 4 -0.04033 -0.00309 -0.00006 7 7 7 5 0.16925 0.01285 0.00023 7 7 7 6 -0.28433 -0.02148 -0.00039 7 7 7 7 87.50952 5.16518 0.09290 8 1 1 1 -6.16050 -1.00652 -0.01810 8 2 1 1 -0.17411 -0.02840 -0.00051 8 2 2 1 -0.09838 -0.01602 -0.00029 8 2 2 2 1.20196 0.19539 0.00351 8 3 3 3 1.64097 0.21193 0.00381 8 4 1 1 0.07016 0.01058 0.00019 8 4 2 2 -0.01838 -0.00276 -0.00005 8 4 3 3 -0.74053 -0.09543 -0.00172 8 4 4 2 -0.01856 -0.00258 -0.00005 8 4 4 4 -1.00840 -0.12940 -0.00233 8 5 1 1 0.04886 0.00729 0.00013 8 5 2 2 0.05033 0.00748 0.00013 8 5 3 3 1.55099 0.19773 0.00356 8 5 4 4 0.29301 0.03719 0.00067 8 5 5 3 0.26581 0.03345 0.00060 8 5 5 4 -0.47906 -0.06016 -0.00108 8 5 5 5 1.32975 0.16519 0.00297 8 6 1 1 -0.16581 -0.02461 -0.00044 8 6 2 2 -0.05250 -0.00777 -0.00014 8 6 3 3 -0.02928 -0.00372 -0.00007 8 6 4 4 -0.13559 -0.01713 -0.00031 8 6 5 5 -0.07553 -0.00934 -0.00017 8 6 6 2 0.03034 0.00408 0.00007 8 6 6 3 0.10554 0.01316 0.00024 8 6 6 4 0.15821 0.01968 0.00035 8 6 6 6 -1.78588 -0.21877 -0.00393 8 7 1 1 -7.12810 -0.82661 -0.01487 8 7 2 2 -2.91807 -0.33726 -0.00607 8 7 3 3 0.11294 0.01120 0.00020 8 7 4 4 0.24294 0.02398 0.00043 8 7 5 5 0.19625 0.01896 0.00034 8 7 6 6 0.10956 0.01049 0.00019 8 7 7 1 0.31004 0.02552 0.00046 8 7 7 2 0.08605 0.00707 0.00013 8 7 7 3 -0.06524 -0.00497 -0.00009 8 7 7 4 0.05962 0.00453 0.00008 8 7 7 5 -0.14624 -0.01099 -0.00020 8 7 7 6 -0.04153 -0.00311 -0.00006 8 7 7 7 13.80959 0.80678 0.01451 8 8 1 1 -6.07626 -0.69744 -0.01254 8 8 2 1 0.54281 0.06220 0.00112 8 8 2 2 -22.49460 -2.57331 -0.04628 8 8 3 3 -0.22492 -0.02207 -0.00040 8 8 4 3 0.08052 0.00788 0.00014 8 8 4 4 -0.46711 -0.04564 -0.00082 8 8 5 3 0.02842 0.00275 0.00005 8 8 5 4 -0.22967 -0.02220 -0.00040 8 8 5 5 -0.33680 -0.03220 -0.00058 8 8 6 2 0.03258 0.00339 0.00006 8 8 6 3 0.08343 0.00804 0.00014 8 8 6 4 0.09985 0.00961 0.00017 8 8 6 5 -0.05206 -0.00495 -0.00009 8 8 6 6 -1.46404 -0.13869 -0.00249 8 8 7 1 0.36228 0.02951 0.00053 8 8 7 2 -0.15745 -0.01281 -0.00023 8 8 7 3 0.13958 0.01051 0.00019 8 8 7 4 -0.07583 -0.00570 -0.00010 8 8 7 5 0.21372 0.01589 0.00029 8 8 7 6 -0.19830 -0.01468 -0.00026 8 8 7 7 75.66277 4.37523 0.07869 8 8 8 1 0.15758 0.01271 0.00023 8 8 8 2 0.25004 0.02013 0.00036 8 8 8 3 -0.12546 -0.00935 -0.00017 8 8 8 4 0.10573 0.00787 0.00014 8 8 8 5 -0.22393 -0.01648 -0.00030 8 8 8 6 0.02905 0.00213 0.00004 8 8 8 7 -23.35511 -1.33673 -0.02404 8 8 8 8 82.64435 4.68188 0.08421 9 1 1 1 3.14378 0.46837 0.00842 9 2 1 1 0.10381 0.01544 0.00028 9 2 2 1 0.01837 0.00273 0.00005 9 2 2 2 -0.30230 -0.04481 -0.00081 9 3 3 1 0.03281 0.00418 0.00008 9 3 3 3 -12.43061 -1.46389 -0.02633 9 4 1 1 -0.03194 -0.00439 -0.00008 9 4 3 3 1.12281 0.13194 0.00237 9 4 4 1 -0.03423 -0.00434 -0.00008 9 4 4 2 0.03943 0.00499 0.00009 9 4 4 3 -5.19649 -0.60934 -0.01096 9 4 4 4 5.27134 0.61679 0.01109 9 5 3 3 -15.62031 -1.81583 -0.03266 9 5 4 4 25.98087 3.00728 0.05409 9 5 5 3 5.90168 0.67722 0.01218 9 5 5 4 0.97357 0.11148 0.00201 9 5 5 5 0.42929 0.04863 0.00087 9 6 1 1 0.07598 0.01028 0.00018 9 6 3 3 -0.46498 -0.05380 -0.00097 9 6 4 4 -0.53473 -0.06161 -0.00111 9 6 5 5 0.35451 0.03997 0.00072 9 6 6 1 0.06427 0.00790 0.00014 9 6 6 3 -0.08700 -0.00989 -0.00018 9 6 6 4 -0.31705 -0.03597 -0.00065 9 6 6 5 0.09330 0.01047 0.00019 9 6 6 6 1.74872 0.19533 0.00351 9 7 1 1 3.11582 0.32948 0.00593 9 7 2 2 0.05118 0.00539 0.00010 9 7 3 3 -0.09865 -0.00892 -0.00016 9 7 4 4 -1.73092 -0.15581 -0.00280 9 7 5 5 -1.03547 -0.09121 -0.00164 9 7 6 6 0.04065 0.00355 0.00006 9 7 7 1 -0.04041 -0.00303 -0.00005 9 7 7 3 0.04209 0.00292 0.00005 9 7 7 4 -0.04401 -0.00305 -0.00005 9 7 7 5 -0.04193 -0.00287 -0.00005 9 7 7 7 0.31204 0.01662 0.00030 9 8 1 1 2.63230 0.27551 0.00496 9 8 2 2 0.56314 0.05874 0.00106 9 8 3 3 0.61987 0.05547 0.00100 9 8 4 4 2.88183 0.25676 0.00462 9 8 5 5 1.71034 0.14912 0.00268 9 8 6 6 2.55729 0.22090 0.00397 9 8 7 7 2.83639 0.14956 0.00269 9 8 8 1 -0.03480 -0.00256 -0.00005 9 8 8 3 0.04494 0.00306 0.00005 9 8 8 4 -0.06350 -0.00431 -0.00008 9 8 8 5 -0.05385 -0.00361 -0.00007 9 8 8 7 -1.15386 -0.06022 -0.00108 9 8 8 8 3.27749 0.16931 0.00305 9 9 1 1 -1.26216 -0.12046 -0.00217 9 9 2 1 -0.03769 -0.00359 -0.00006 9 9 2 2 -0.10107 -0.00961 -0.00017 9 9 3 1 0.03917 0.00346 0.00006 9 9 3 3 -102.99117 -8.40330 -0.15114 9 9 4 1 0.19961 0.01758 0.00032 9 9 4 2 -0.14306 -0.01258 -0.00023 9 9 4 3 -47.56459 -3.87258 -0.06965 9 9 4 4 -189.73341 -15.41443 -0.27725 9 9 5 1 0.05127 0.00447 0.00008 9 9 5 2 -0.08503 -0.00739 -0.00013 9 9 5 3 55.70309 4.48642 0.08069 9 9 5 4 4.31903 0.34711 0.00624 9 9 5 5 -124.34807 -9.88621 -0.17782 9 9 6 3 -10.88070 -0.87228 -0.01569 9 9 6 4 -17.75878 -1.42062 -0.02555 9 9 6 5 6.46614 0.51170 0.00920 9 9 6 6 -8.89518 -0.70064 -0.01260 9 9 7 3 -0.09783 -0.00613 -0.00011 9 9 7 4 -0.33661 -0.02104 -0.00038 9 9 7 5 0.20664 0.01278 0.00023 9 9 7 6 -0.12362 -0.00761 -0.00014 9 9 8 3 0.17745 0.01100 0.00020 9 9 8 4 0.28303 0.01751 0.00031 9 9 8 5 -0.24667 -0.01510 -0.00027 9 9 8 6 0.08736 0.00532 0.00010 9 9 8 8 0.07827 0.00369 0.00007 9 9 9 2 -0.05170 -0.00316 -0.00006 9 9 9 3 7.11672 0.40231 0.00724 9 9 9 4 -3.72656 -0.21021 -0.00378 9 9 9 5 -17.89244 -0.99844 -0.01796 9 9 9 6 0.63499 0.03527 0.00063 9 9 9 7 0.38034 0.01651 0.00030 9 9 9 8 -0.37560 -0.01613 -0.00029 9 9 9 9 5.73472 0.22461 0.00404 10 1 1 1 4.31263 0.64190 0.01155 10 2 1 1 0.14085 0.02093 0.00038 10 2 2 2 0.15733 0.02330 0.00042 10 3 1 1 -0.05074 -0.00698 -0.00013 10 3 3 3 3.58283 0.42153 0.00758 10 4 1 1 -0.09460 -0.01299 -0.00023 10 4 3 3 2.44697 0.28728 0.00517 10 4 4 1 -0.05371 -0.00680 -0.00012 10 4 4 2 0.02546 0.00322 0.00006 10 4 4 3 5.73107 0.67139 0.01208 10 4 4 4 12.38810 1.44814 0.02605 10 5 1 1 -0.07010 -0.00952 -0.00017 10 5 3 3 -7.53988 -0.87567 -0.01575 10 5 4 4 5.87398 0.67927 0.01222 10 5 5 3 -2.49639 -0.28619 -0.00515 10 5 5 4 2.50870 0.28699 0.00516 10 5 5 5 0.62741 0.07100 0.00128 10 6 1 1 0.18022 0.02437 0.00044 10 6 2 2 0.02260 0.00305 0.00005 10 6 3 3 0.92918 0.10741 0.00193 10 6 4 4 1.52876 0.17596 0.00316 10 6 5 5 0.34602 0.03898 0.00070 10 6 6 1 -0.09199 -0.01130 -0.00020 10 6 6 2 0.02703 0.00331 0.00006 10 6 6 3 -0.26491 -0.03009 -0.00054 10 6 6 4 -0.52624 -0.05964 -0.00107 10 6 6 5 0.40009 0.04486 0.00081 10 6 6 6 7.91746 0.88355 0.01589 10 7 1 1 8.13303 0.85921 0.01545 10 7 2 2 0.04932 0.00519 0.00009 10 7 3 3 -1.98398 -0.17919 -0.00322 10 7 4 4 -1.39103 -0.12509 -0.00225 10 7 5 5 -1.22444 -0.10776 -0.00194 10 7 6 6 -0.63167 -0.05507 -0.00099 10 7 7 1 -0.10604 -0.00795 -0.00014 10 7 7 6 0.03429 0.00234 0.00004 10 7 7 7 1.18233 0.06293 0.00113 10 8 1 1 6.74031 0.70481 0.01268 10 8 2 2 0.22819 0.02378 0.00043 10 8 3 3 2.29386 0.20506 0.00369 10 8 4 4 2.33085 0.20747 0.00373 10 8 5 5 1.80934 0.15761 0.00283 10 8 6 6 0.84422 0.07286 0.00131 10 8 7 7 3.30685 0.17420 0.00313 10 8 8 1 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-0.00024 36 36 25 20 11.20726 0.01612 0.00029 36 36 25 21 -6.15899 -0.00860 -0.00015 36 36 25 22 9.24185 0.01265 0.00023 36 36 25 23 12.72221 0.01607 0.00029 36 36 25 24 -5.37801 -0.00660 -0.00012 36 36 25 25 9.42492 0.01133 0.00020 36 36 26 1 -2.63049 -0.00672 -0.00012 36 36 26 9 -2.71202 -0.00444 -0.00008 36 36 26 10 1.74426 0.00285 0.00005 36 36 26 11 7.68737 0.01227 0.00022 36 36 26 12 7.04931 0.01121 0.00020 36 36 26 14 -2.25698 -0.00352 -0.00006 36 36 26 15 2.01502 0.00313 0.00006 36 36 26 16 4.36839 0.00665 0.00012 36 36 26 17 10.28256 0.01502 0.00027 36 36 26 18 -10.63560 -0.01511 -0.00027 36 36 26 19 -16.42705 -0.02322 -0.00042 36 36 26 20 2.40824 0.00330 0.00006 36 36 26 21 -4.67340 -0.00622 -0.00011 36 36 26 22 5.38399 0.00702 0.00013 36 36 26 23 2.37892 0.00286 0.00005 36 36 26 25 4.12224 0.00472 0.00008 36 36 26 26 3.81081 0.00416 0.00007 36 36 27 7 -2.41407 -0.00426 -0.00008 36 36 27 8 -2.39173 -0.00418 -0.00008 36 36 27 10 -2.37786 -0.00378 -0.00007 36 36 27 13 3.72964 0.00572 0.00010 36 36 27 14 1.59039 0.00241 0.00004 36 36 27 15 -1.61439 -0.00244 -0.00004 36 36 27 16 2.12801 0.00315 0.00006 36 36 27 17 -1.95382 -0.00278 -0.00005 36 36 27 18 -3.35172 -0.00463 -0.00008 36 36 27 19 8.23822 0.01133 0.00020 36 36 27 20 4.12122 0.00549 0.00010 36 36 27 21 4.01570 0.00520 0.00009 36 36 27 22 -6.65911 -0.00844 -0.00015 36 36 27 23 -5.57226 -0.00652 -0.00012 36 36 27 25 -2.98861 -0.00333 -0.00006 36 36 27 26 -3.68957 -0.00392 -0.00007 36 36 28 1 3.93805 0.00936 0.00017 36 36 28 10 -2.25888 -0.00344 -0.00006 36 36 28 11 8.83867 0.01312 0.00024 36 36 28 12 7.28357 0.01078 0.00019 36 36 28 13 4.13085 0.00606 0.00011 36 36 28 14 -2.50983 -0.00364 -0.00007 36 36 28 16 3.97400 0.00562 0.00010 36 36 28 17 -3.37203 -0.00458 -0.00008 36 36 28 18 -5.82138 -0.00769 -0.00014 36 36 28 20 3.14512 0.00401 0.00007 36 36 28 21 -3.66279 -0.00453 -0.00008 36 36 28 22 5.54170 0.00672 0.00012 36 36 28 26 -2.22816 -0.00226 -0.00004 36 36 28 28 24.58577 0.02322 0.00042 36 36 29 1 4.24181 0.00989 0.00018 36 36 29 9 1.76042 0.00263 0.00005 36 36 29 11 -6.31031 -0.00918 -0.00017 36 36 29 12 -4.51679 -0.00655 -0.00012 36 36 29 18 3.37566 0.00437 0.00008 36 36 29 19 -3.42797 -0.00442 -0.00008 36 36 29 20 -4.21191 -0.00526 -0.00009 36 36 29 21 2.47930 0.00301 0.00005 36 36 29 25 -4.48606 -0.00469 -0.00008 36 36 29 26 -8.10852 -0.00807 -0.00015 36 36 29 28 22.55127 0.02087 0.00038 36 36 29 29 36.61624 0.03322 0.00060 36 36 30 1 18.20525 0.03801 0.00068 36 36 30 10 5.08280 0.00679 0.00012 36 36 30 12 -8.56864 -0.01113 -0.00020 36 36 30 14 3.21216 0.00409 0.00007 36 36 30 15 2.73755 0.00347 0.00006 36 36 30 16 7.25627 0.00902 0.00016 36 36 30 18 -13.98043 -0.01622 -0.00029 36 36 30 19 -20.77686 -0.02399 -0.00043 36 36 30 20 7.46521 0.00836 0.00015 36 36 30 21 -7.59272 -0.00825 -0.00015 36 36 30 22 26.72784 0.02846 0.00051 36 36 30 23 19.00828 0.01868 0.00034 36 36 30 24 3.25112 0.00310 0.00006 36 36 30 25 -3.94815 -0.00369 -0.00007 36 36 30 27 -3.48937 -0.00303 -0.00005 36 36 30 28 26.09789 0.02164 0.00039 36 36 30 29 37.61526 0.03057 0.00055 36 36 30 30 167.94908 0.12227 0.00220 36 36 31 11 -2.99708 -0.00363 -0.00007 36 36 31 12 -3.46481 -0.00418 -0.00008 36 36 31 13 3.03189 0.00363 0.00007 36 36 31 18 -6.01870 -0.00648 -0.00012 36 36 31 19 -7.69447 -0.00824 -0.00015 36 36 31 21 -3.65522 -0.00369 -0.00007 36 36 31 22 10.75422 0.01063 0.00019 36 36 31 23 8.08578 0.00738 0.00013 36 36 31 25 6.02127 0.00523 0.00009 36 36 31 26 10.15197 0.00840 0.00015 36 36 31 27 -3.45633 -0.00278 -0.00005 36 36 31 29 3.37852 0.00255 0.00005 36 36 31 30 16.44872 0.01111 0.00020 36 36 31 31 7.13174 0.00447 0.00008 36 36 32 1 37.31945 0.07071 0.00127 36 36 32 2 2.31885 0.00439 0.00008 36 36 32 6 2.41558 0.00416 0.00007 36 36 32 9 3.61822 0.00439 0.00008 36 36 32 10 -4.22098 -0.00512 -0.00009 36 36 32 12 -3.14846 -0.00371 -0.00007 36 36 32 13 11.51937 0.01347 0.00024 36 36 32 14 5.90646 0.00682 0.00012 36 36 32 16 9.05161 0.01021 0.00018 36 36 32 17 -18.37530 -0.01990 -0.00036 36 36 32 18 3.95264 0.00416 0.00007 36 36 32 19 6.09413 0.00639 0.00011 36 36 32 20 -3.53252 -0.00359 -0.00006 36 36 32 21 12.65455 0.01248 0.00022 36 36 32 22 17.85370 0.01725 0.00031 36 36 32 23 -9.81411 -0.00875 -0.00016 36 36 32 24 3.87311 0.00336 0.00006 36 36 32 25 -34.21636 -0.02905 -0.00052 36 36 32 26 -34.73646 -0.02810 -0.00051 36 36 32 27 8.87353 0.00698 0.00013 36 36 32 28 50.36197 0.03790 0.00068 36 36 32 29 70.15631 0.05175 0.00093 36 36 32 30 287.18125 0.18975 0.00341 36 36 32 31 11.19115 0.00686 0.00012 36 36 32 32 642.20322 0.38509 0.00693 36 36 33 1 7.96133 0.01231 0.00022 36 36 33 10 -3.98150 -0.00394 -0.00007 36 36 33 12 9.39618 0.00904 0.00016 36 36 33 13 6.06043 0.00578 0.00010 36 36 33 17 -4.18959 -0.00370 -0.00007 36 36 33 18 -9.61965 -0.00826 -0.00015 36 36 33 19 -7.26686 -0.00621 -0.00011 36 36 33 20 -4.29754 -0.00356 -0.00006 36 36 33 21 -3.73703 -0.00301 -0.00005 36 36 33 22 19.12334 0.01507 0.00027 36 36 33 28 15.16099 0.00931 0.00017 36 36 33 29 9.46908 0.00570 0.00010 36 36 33 30 66.56228 0.03588 0.00065 36 36 33 31 9.87866 0.00494 0.00009 36 36 33 32 130.38004 0.06378 0.00115 36 36 33 33 50.14921 0.02001 0.00036 36 36 34 3 -2.84818 -0.00388 -0.00007 36 36 34 9 10.85037 0.01025 0.00018 36 36 34 10 -6.70582 -0.00633 -0.00011 36 36 34 11 2.99649 0.00276 0.00005 36 36 34 13 -8.78782 -0.00800 -0.00014 36 36 34 14 -7.89560 -0.00709 -0.00013 36 36 34 15 9.70498 0.00868 0.00016 36 36 34 16 -3.14630 -0.00276 -0.00005 36 36 34 17 5.96051 0.00502 0.00009 36 36 34 18 -15.86860 -0.01300 -0.00023 36 36 34 19 -33.58192 -0.02738 -0.00049 36 36 34 20 8.84787 0.00699 0.00013 36 36 34 21 -12.35118 -0.00948 -0.00017 36 36 34 22 22.17159 0.01667 0.00030 36 36 34 23 20.92517 0.01452 0.00026 36 36 34 25 13.50119 0.00892 0.00016 36 36 34 26 14.95226 0.00941 0.00017 36 36 34 27 -7.81457 -0.00478 -0.00009 36 36 34 30 29.31900 0.01507 0.00027 36 36 34 31 14.57452 0.00695 0.00013 36 36 34 32 -14.25966 -0.00665 -0.00012 36 36 34 33 26.71050 0.01017 0.00018 36 36 34 34 176.06234 0.06392 0.00115 36 36 35 1 -15.80487 -0.01818 -0.00033 36 36 35 13 -3.86045 -0.00274 -0.00005 36 36 35 16 -3.80300 -0.00260 -0.00005 36 36 35 17 6.27532 0.00413 0.00007 36 36 35 19 4.44385 0.00283 0.00005 36 36 35 22 -12.48860 -0.00733 -0.00013 36 36 35 24 8.96458 0.00472 0.00008 36 36 35 25 5.81115 0.00300 0.00005 36 36 35 26 11.64807 0.00572 0.00010 36 36 35 28 -29.00710 -0.01325 -0.00024 36 36 35 29 -38.50230 -0.01724 -0.00031 36 36 35 30 -122.06559 -0.04897 -0.00088 36 36 35 31 -6.75311 -0.00251 -0.00005 36 36 35 32 -256.79202 -0.09349 -0.00168 36 36 35 33 -57.40499 -0.01705 -0.00031 36 36 35 35 142.94332 0.03160 0.00057 36 36 36 1 -14.06390 -0.01351 -0.00024 36 36 36 9 7.64886 0.00471 0.00008 36 36 36 10 -10.27563 -0.00632 -0.00011 36 36 36 11 -7.91084 -0.00475 -0.00009 36 36 36 13 12.70362 0.00753 0.00014 36 36 36 14 24.77371 0.01450 0.00026 36 36 36 15 -32.90807 -0.01918 -0.00034 36 36 36 17 6.14302 0.00337 0.00006 36 36 36 19 36.24170 0.01925 0.00035 36 36 36 20 7.75627 0.00399 0.00007 36 36 36 22 -31.82300 -0.01559 -0.00028 36 36 36 23 -21.22215 -0.00960 -0.00017 36 36 36 26 -13.57938 -0.00557 -0.00010 36 36 36 27 7.79171 0.00311 0.00006 36 36 36 28 -21.66541 -0.00827 -0.00015 36 36 36 29 -27.11039 -0.01014 -0.00018 36 36 36 30 -123.15106 -0.04125 -0.00074 36 36 36 32 -222.74539 -0.06772 -0.00122 36 36 36 33 -52.01335 -0.01290 -0.00023 36 36 36 34 -51.63092 -0.01221 -0.00022 36 36 36 35 108.72856 0.02007 0.00036 36 36 36 36 264.83390 0.04082 0.00073 Num. of 4th derivatives larger than 0.371D-04: 19028 over 82251 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 36, 1, 36,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.915481D-07 / 2, 2, 0.188319D-06 / 3, 3, 0.507988D-06 / 4, 4, 0.613740D-06 / 5, 5, 0.138578D-05 / 6, 6, 0.151532D-05 / 7, 7, 0.204276D-05 / 8, 8, 0.317196D-05 / 9, 9, 0.343644D-05 / 10,10, 0.410846D-05 / 11,11, 0.459197D-05 / 12,12, 0.557167D-05 / 13,13, 0.604655D-05 / 14,14, 0.678751D-05 / 15,15, 0.934421D-05 / 16,16, 0.101540D-04 / 17,17, 0.114170D-04 / 18,18, 0.129162D-04 / 19,19, 0.131785D-04 / 20,20, 0.147312D-04 / 21,21, 0.173274D-04 / 22,22, 0.187151D-04 / 23,23, 0.190544D-04 / 24,24, 0.200674D-04 / 25,25, 0.207020D-04 / 26,26, 0.210142D-04 / 27,27, 0.231769D-04 / 28,28, 0.232646D-04 / 29,29, 0.336500D-04 / 30,30, 0.350596D-04 / 31,31, 0.940908D-04 / 32,32, 0.958610D-04 / 33,33, 0.100099D-03 / 34,34, 0.100963D-03 / 35,35, 0.137213D-03 / 36,36, 0.138139D-03 / 1, 1, 1, -.636186D-09 / 1, 1, 2, -.106598D-08 / 1, 2, 2, -.632597D-09 / 2, 2, 2, -.970158D-10 / 1, 3, 3, 0.503982D-09 / 2, 3, 3, -.253485D-09 / 3, 3, 3, 0.129466D-09 / 1, 1, 4, 0.113658D-08 / 1, 2, 4, 0.805315D-09 / 2, 2, 4, 0.349155D-09 / 3, 3, 4, 0.669729D-09 / 1, 4, 4, -.425370D-09 / 3, 4, 4, -.448196D-09 / 4, 4, 4, 0.675456D-09 / 1, 1, 5, 0.462765D-08 / 1, 2, 5, 0.590616D-08 / 2, 2, 5, 0.115050D-08 / 1, 3, 5, -.484960D-09 / 3, 3, 5, 0.291814D-09 / 1, 4, 5, -.500242D-08 / 2, 4, 5, -.173889D-08 / 4, 4, 5, 0.781476D-09 / 1, 5, 5, -.136849D-07 / 2, 5, 5, -.661664D-08 / 3, 5, 5, 0.504345D-09 / 4, 5, 5, 0.465359D-08 / 5, 5, 5, 0.103593D-07 / 1, 1, 6, 0.126078D-08 / 1, 2, 6, 0.936458D-09 / 2, 2, 6, -.262158D-08 / 3, 3, 6, -.761538D-09 / 1, 4, 6, 0.965764D-09 / 2, 4, 6, 0.808510D-09 / 4, 4, 6, -.308079D-09 / 1, 5, 6, 0.180141D-08 / 2, 5, 6, 0.103915D-08 / 4, 5, 6, -.550874D-09 / 5, 5, 6, -.610787D-08 / 1, 6, 6, 0.645728D-09 / 3, 6, 6, -.448192D-09 / 5, 6, 6, 0.323945D-09 / 6, 6, 6, -.125484D-09 / 1, 1, 7, 0.281988D-08 / 1, 2, 7, 0.188404D-08 / 2, 2, 7, 0.213865D-08 / 3, 3, 7, -.156169D-08 / 1, 4, 7, -.646543D-09 / 2, 4, 7, -.168181D-08 / 4, 4, 7, 0.745698D-09 / 1, 5, 7, -.955005D-08 / 2, 5, 7, -.584949D-08 / 3, 5, 7, 0.107338D-08 / 4, 5, 7, 0.362367D-08 / 5, 5, 7, 0.868104D-08 / 1, 6, 7, 0.242192D-08 / 3, 6, 7, -.746685D-09 / 4, 6, 7, -.140347D-08 / 5, 6, 7, -.397485D-08 / 1, 7, 7, -.220740D-08 / 3, 7, 7, -.786687D-09 / 4, 7, 7, 0.394400D-09 / 5, 7, 7, 0.371743D-08 / 6, 7, 7, -.259960D-08 / 7, 7, 7, -.549041D-09 / 3, 3, 8, 0.118662D-08 / 1, 5, 8, -.119830D-08 / 2, 5, 8, -.154955D-08 / 4, 5, 8, -.203323D-08 / 5, 5, 8, -.299295D-08 / 1, 6, 8, 0.906215D-09 / 2, 6, 8, -.759288D-09 / 4, 6, 8, -.689135D-09 / 5, 6, 8, -.431271D-08 / 6, 6, 8, 0.624443D-09 / 1, 7, 8, 0.141546D-08 / 5, 7, 8, -.468688D-08 / 2, 8, 8, -.132362D-08 / 3, 8, 8, 0.296768D-09 / 5, 8, 8, 0.706106D-09 / 6, 8, 8, 0.356480D-08 / 7, 8, 8, -.400398D-08 / 8, 8, 8, 0.254896D-08 / 1, 1, 9, -.341033D-09 / 1, 2, 9, 0.123447D-08 / 2, 2, 9, 0.581445D-09 / 1, 3, 9, 0.672747D-09 / 3, 3, 9, -.536348D-09 / 2, 4, 9, -.105383D-08 / 4, 4, 9, 0.276799D-09 / 1, 5, 9, -.686519D-09 / 2, 5, 9, -.292159D-08 / 3, 5, 9, 0.655471D-09 / 4, 5, 9, 0.114003D-08 / 3, 6, 9, -.590284D-09 / 4, 6, 9, -.838802D-09 / 5, 6, 9, -.169363D-08 / 6, 6, 9, -.356412D-09 / 1, 7, 9, -.159706D-08 / 2, 7, 9, -.106487D-08 / 4, 7, 9, -.120809D-08 / 5, 7, 9, 0.408674D-08 / 6, 7, 9, -.132409D-08 / 7, 7, 9, 0.140300D-08 / 1, 8, 9, -.865015D-09 / 5, 8, 9, 0.542971D-08 / 6, 8, 9, 0.685143D-08 / 7, 8, 9, -.160320D-08 / 8, 8, 9, 0.816119D-09 / 1, 9, 9, -.100891D-08 / 2, 9, 9, 0.365650D-09 / 4, 9, 9, 0.102666D-08 / 5, 9, 9, 0.527311D-08 / 6, 9, 9, 0.288279D-08 / 7, 9, 9, -.625898D-09 / 8, 9, 9, -.108580D-08 / 9, 9, 9, -.105234D-08 / 1, 1,10, -.394320D-09 / 2, 2,10, -.493423D-08 / 2, 3,10, -.753773D-09 / 3, 3,10, -.113894D-08 / 1, 4,10, 0.183669D-08 / 2, 4,10, -.384203D-08 / 3, 4,10, -.545536D-09 / 1, 5,10, 0.963958D-09 / 2, 5,10, -.622512D-08 / 4, 5,10, 0.522427D-09 / 5, 5,10, 0.190362D-08 / 1, 6,10, -.155502D-08 / 4, 6,10, 0.770047D-09 / 5, 6,10, 0.132053D-08 / 6, 6,10, 0.668069D-09 / 1, 7,10, -.391379D-08 / 2, 7,10, 0.513159D-09 / 4, 7,10, 0.160980D-08 / 5, 7,10, 0.153792D-08 / 6, 7,10, -.168394D-08 / 1, 8,10, -.156425D-08 / 2, 8,10, 0.727760D-08 / 5, 8,10, 0.600019D-08 / 6, 8,10, 0.512963D-09 / 7, 8,10, 0.320779D-08 / 8, 8,10, -.879405D-08 / 1, 9,10, 0.133712D-08 / 2, 9,10, 0.288909D-08 / 3, 9,10, 0.738106D-09 / 4, 9,10, 0.660171D-09 / 5, 9,10, 0.525271D-08 / 6, 9,10, 0.184408D-08 / 7, 9,10, 0.296724D-08 / 8, 9,10, -.157757D-07 / 9, 9,10, -.619951D-08 / 1,10,10, 0.425233D-09 / 2,10,10, -.481618D-09 / 3,10,10, -.734449D-09 / 4,10,10, 0.683984D-09 / 5,10,10, 0.980310D-09 / 6,10,10, 0.285513D-08 / 8,10,10, 0.852578D-09 / 9,10,10, -.314169D-08 / 10,10,10, 0.381370D-08 / 1, 1,11, -.447389D-08 / 1, 2,11, -.501785D-08 / 2, 2,11, -.331301D-08 / 1, 3,11, 0.642742D-09 / 3, 3,11, 0.217561D-08 / 1, 4,11, 0.121341D-08 / 2, 4,11, 0.106580D-08 / 3, 4,11, 0.234587D-08 / 4, 4,11, -.789498D-09 / 1, 5,11, 0.689396D-08 / 2, 5,11, 0.559239D-08 / 3, 5,11, -.567267D-09 / 4, 5,11, -.366838D-08 / 5, 5,11, -.113986D-07 / 1, 6,11, -.773757D-09 / 2, 6,11, -.195433D-08 / 5, 6,11, 0.196008D-08 / 6, 6,11, 0.439195D-09 / 1, 7,11, 0.309048D-08 / 2, 7,11, -.533804D-09 / 5, 7,11, -.664006D-08 / 6, 7,11, 0.233977D-08 / 7, 7,11, -.235131D-08 / 1, 8,11, 0.256285D-08 / 2, 8,11, 0.104833D-08 / 3, 8,11, 0.124663D-08 / 4, 8,11, 0.715896D-09 / 5, 8,11, -.501766D-08 / 6, 8,11, -.302560D-08 / 7, 8,11, -.451126D-08 / 8, 8,11, -.134053D-08 / 1, 9,11, -.642793D-09 / 2, 9,11, 0.146319D-08 / 3, 9,11, -.812160D-09 / 4, 9,11, -.863560D-09 / 5, 9,11, -.489267D-08 / 6, 9,11, -.267387D-08 / 7, 9,11, 0.139090D-08 / 9, 9,11, -.971293D-09 / 1,10,11, -.283538D-08 / 2,10,11, 0.283265D-08 / 3,10,11, 0.868358D-09 / 4,10,11, -.754707D-09 / 6,10,11, 0.467561D-08 / 7,10,11, -.568181D-08 / 8,10,11, 0.444597D-08 / 9,10,11, 0.592743D-08 / 10,10,11, 0.338324D-08 / 1,11,11, 0.179828D-08 / 2,11,11, -.188093D-08 / 3,11,11, 0.611163D-09 / 4,11,11, 0.441651D-09 / 5,11,11, 0.235928D-08 / 6,11,11, -.299616D-08 / 7,11,11, -.107094D-08 / 8,11,11, 0.605553D-09 / 9,11,11, -.411307D-09 / 10,11,11, 0.124339D-08 / 11,11,11, 0.249696D-08 / 1, 1,12, -.408875D-09 / 1, 2,12, -.562753D-08 / 3, 3,12, -.168061D-08 / 1, 4,12, 0.142294D-08 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-.222964D-01 / 23,37,21, -.414342D-01 / 23,37,22, 0.779308D-02 / 24,37, 1, -.634219D-01 / 24,37, 2, 0.139592D-01 / 24,37, 3, -.442397D-01 / 24,37, 4, 0.188624D-01 / 24,37, 5, 0.260545D+00 / 24,37, 6, 0.210967D-01 / 24,37, 7, 0.147670D+00 / 24,37, 8, 0.579017D-01 / 24,37, 9, -.349977D-02 / 24,37,10, -.172956D-01 / 24,37,11, 0.748749D-01 / 24,37,12, -.102297D+00 / 24,37,13, -.240671D-01 / 24,37,14, -.118670D+00 / 24,37,15, 0.177047D-01 / 24,37,16, 0.711863D-01 / 24,37,17, 0.151746D+00 / 24,37,18, -.224748D+00 / 24,37,19, 0.295536D-01 / 24,37,20, -.225515D-01 / 24,37,21, -.483006D-01 / 24,37,22, 0.245315D-01 / 24,37,23, -.259295D-01 / 25,37, 1, -.147680D+00 / 25,37, 2, -.159281D+00 / 25,37, 3, -.117597D+00 / 25,37, 4, -.682833D-02 / 25,37, 5, 0.152363D+00 / 25,37, 6, -.726178D-01 / 25,37, 7, -.641679D-02 / 25,37, 8, 0.350678D-01 / 25,37, 9, 0.676774D-01 / 25,37,10, 0.320564D-01 / 25,37,11, -.673689D-01 / 25,37,12, 0.603451D-01 / 25,37,13, -.612226D-02 / 25,37,14, 0.106063D+00 / 25,37,15, 0.759060D-01 / 25,37,16, -.717090D-01 / 25,37,17, 0.417024D-01 / 25,37,18, -.160185D+00 / 25,37,19, -.700298D-01 / 25,37,20, 0.237243D-01 / 25,37,21, 0.586840D-01 / 25,37,22, 0.958468D-01 / 25,37,23, -.399438D-01 / 25,37,24, -.560148D-01 / 26,37, 1, -.299084D+00 / 26,37, 2, -.248636D+00 / 26,37, 3, 0.862868D-01 / 26,37, 4, 0.696410D-01 / 26,37, 5, 0.452769D+00 / 26,37, 6, -.109399D+00 / 26,37, 7, 0.795276D-01 / 26,37, 8, 0.106548D+00 / 26,37, 9, 0.846923D-01 / 26,37,10, 0.453186D-01 / 26,37,11, -.411788D-01 / 26,37,12, -.997782D-01 / 26,37,13, -.731777D-01 / 26,37,14, -.116057D+00 / 26,37,15, 0.703245D-01 / 26,37,16, 0.131266D-01 / 26,37,17, -.445174D-01 / 26,37,18, -.838068D-01 / 26,37,19, 0.395712D-01 / 26,37,20, -.203479D-01 / 26,37,21, 0.588215D-01 / 26,37,22, -.333207D-01 / 26,37,23, 0.543739D-01 / 26,37,24, 0.624641D-01 / 26,37,25, 0.330340D-01 / 27,37, 1, 0.835882D-02 / 27,37, 2, 0.415951D-01 / 27,37, 3, -.138396D+00 / 27,37, 4, -.102376D+00 / 27,37, 5, -.106093D+00 / 27,37, 6, 0.978448D-02 / 27,37, 7, 0.400883D-01 / 27,37, 8, -.380242D-02 / 27,37, 9, -.448161D-01 / 27,37,10, -.206773D-01 / 27,37,11, 0.207256D-01 / 27,37,12, 0.100587D+00 / 27,37,13, 0.269934D-01 / 27,37,14, 0.235537D+00 / 27,37,15, 0.131899D-01 / 27,37,16, -.542756D-01 / 27,37,17, 0.205398D+00 / 27,37,18, -.138908D+00 / 27,37,19, -.552505D-01 / 27,37,20, 0.314633D-01 / 27,37,21, 0.160616D-01 / 27,37,22, 0.112647D+00 / 27,37,23, -.876037D-01 / 27,37,24, 0.657506D-01 / 27,37,25, 0.307330D+00 / 27,37,26, -.191450D+00 / 28,37, 1, 0.281844D-01 / 28,37, 2, 0.218283D-01 / 28,37, 3, -.264962D+00 / 28,37, 4, 0.100011D+00 / 28,37, 5, -.313907D-01 / 28,37, 6, 0.364688D-01 / 28,37, 7, -.578566D-01 / 28,37, 8, -.621720D-01 / 28,37, 9, 0.869498D-01 / 28,37,10, -.297223D-01 / 28,37,11, 0.559857D-01 / 28,37,12, 0.719012D-02 / 28,37,13, 0.269896D-01 / 28,37,14, -.116793D+00 / 28,37,15, 0.202758D+00 / 28,37,16, -.663959D-01 / 28,37,17, -.206627D+00 / 28,37,18, -.790286D-01 / 28,37,19, -.197711D+00 / 28,37,20, 0.189442D-01 / 28,37,21, -.989903D-01 / 28,37,22, -.195191D-01 / 28,37,24, -.111211D+00 / 28,37,25, -.210011D+00 / 28,37,26, 0.137615D+00 / 28,37,27, -.187281D+00 / 29,37, 1, 0.278576D-01 / 29,37, 2, 0.259602D+00 / 29,37, 3, 0.367190D-01 / 29,37, 4, 0.936322D-01 / 29,37, 5, 0.140602D+00 / 29,37, 6, 0.939803D-01 / 29,37, 7, -.866924D-01 / 29,37, 8, 0.121888D+00 / 29,37, 9, 0.239953D+00 / 29,37,10, 0.277693D-02 / 29,37,11, -.245251D+00 / 29,37,12, 0.139057D+00 / 29,37,13, 0.588211D+00 / 29,37,14, 0.246885D+00 / 29,37,15, -.157065D-01 / 29,37,16, 0.330544D-02 / 29,37,17, -.127354D+00 / 29,37,18, 0.117287D+00 / 29,37,19, -.507251D-01 / 29,37,20, 0.748045D-01 / 29,37,21, 0.179909D-01 / 29,37,22, 0.864840D-01 / 29,37,23, -.451138D-01 / 29,37,24, 0.135134D+00 / 29,37,25, -.694062D-01 / 29,37,26, 0.113761D-02 / 29,37,27, 0.746652D-02 / 29,37,28, -.179831D-01 / 30,37, 1, 0.117708D+00 / 30,37, 2, 0.340255D-01 / 30,37, 3, -.351834D-01 / 30,37, 4, -.695598D-01 / 30,37, 5, -.409487D-02 / 30,37, 6, 0.714057D-01 / 30,37, 7, 0.246025D+00 / 30,37, 8, 0.202646D+00 / 30,37, 9, -.141471D+00 / 30,37,10, -.693848D-01 / 30,37,11, 0.178495D+00 / 30,37,12, -.408601D+00 / 30,37,13, 0.626910D+00 / 30,37,14, -.167859D+00 / 30,37,15, 0.166850D-01 / 30,37,16, 0.750950D-02 / 30,37,17, 0.626077D-01 / 30,37,18, -.106224D+00 / 30,37,19, 0.257220D-01 / 30,37,20, -.183866D+00 / 30,37,21, 0.309782D-01 / 30,37,23, 0.131465D-01 / 30,37,24, 0.496974D-01 / 30,37,25, -.107469D-01 / 30,37,26, 0.343968D-02 / 30,37,27, -.101390D-01 / 30,37,28, 0.156336D-01 / 30,37,29, -.795880D-02 / 31,37, 1, 0.128040D+00 / 31,37, 3, -.192286D-01 / 31,37, 4, -.351181D-02 / 31,37, 5, -.303839D-01 / 31,37, 6, 0.237845D-01 / 31,37, 7, 0.546290D-01 / 31,37, 8, 0.129233D-01 / 31,37, 9, -.225895D-01 / 31,37,10, 0.367892D-01 / 31,37,11, 0.103702D-01 / 31,37,12, 0.295766D-01 / 31,37,13, -.731018D-02 / 31,37,14, 0.649354D-01 / 31,37,15, 0.175267D-01 / 31,37,16, -.111032D+00 / 31,37,17, 0.176490D+00 / 31,37,18, -.522586D-01 / 31,37,19, -.197447D+00 / 31,37,20, 0.236073D+00 / 31,37,21, 0.170100D+00 / 31,37,22, -.557640D+00 / 31,37,23, 0.495091D+00 / 31,37,24, 0.383710D+00 / 31,37,25, -.167951D+00 / 31,37,26, -.203221D+00 / 31,37,27, -.839978D-01 / 31,37,28, 0.622694D-01 / 31,37,29, -.423760D-01 / 31,37,30, -.148957D-01 / 32,37, 1, -.122031D+00 / 32,37, 2, -.216815D-02 / 32,37, 3, 0.429695D+00 / 32,37, 4, 0.520142D-01 / 32,37, 5, -.129731D+00 / 32,37, 6, 0.678074D-01 / 32,37, 7, 0.154130D+00 / 32,37, 8, -.975731D-02 / 32,37, 9, 0.112157D-02 / 32,37,10, -.541953D-01 / 32,37,11, 0.123061D+00 / 32,37,12, 0.127554D+00 / 32,37,13, 0.260034D-01 / 32,37,14, 0.214897D+00 / 32,37,15, 0.177137D+00 / 32,37,16, -.112453D+00 / 32,37,17, 0.136033D+00 / 32,37,18, -.358715D+00 / 32,37,19, -.149941D+00 / 32,37,20, 0.656275D-01 / 32,37,21, 0.906565D-02 / 32,37,22, 0.100342D+00 / 32,37,23, -.723054D-01 / 32,37,24, -.537120D-01 / 32,37,25, 0.728639D-02 / 32,37,26, 0.146665D-01 / 32,37,27, 0.125180D+00 / 32,37,28, -.404103D-01 / 32,37,29, 0.127083D-02 / 32,37,30, 0.340521D-02 / 32,37,31, -.629816D-02 / 33,37, 1, 0.866769D-01 / 33,37, 2, 0.100632D-02 / 33,37, 3, -.180166D+00 / 33,37, 4, -.582925D-01 / 33,37, 5, 0.107442D+00 / 33,37, 6, -.658347D-01 / 33,37, 7, -.121627D+00 / 33,37, 8, 0.226853D-01 / 33,37, 9, -.266555D-01 / 33,37,10, 0.575974D-01 / 33,37,11, -.131214D+00 / 33,37,12, -.105357D+00 / 33,37,13, -.214687D-01 / 33,37,14, -.142843D+00 / 33,37,15, -.230133D+00 / 33,37,16, 0.127244D+00 / 33,37,17, -.408309D-01 / 33,37,18, 0.322377D+00 / 33,37,19, 0.218198D+00 / 33,37,20, -.705548D-01 / 33,37,21, 0.325152D-01 / 33,37,22, -.387193D-01 / 33,37,23, 0.280996D-01 / 33,37,24, 0.124874D+00 / 33,37,25, 0.221539D+00 / 33,37,26, -.158247D+00 / 33,37,27, -.477575D-01 / 33,37,28, -.981739D-01 / 33,37,29, -.774961D-02 / 33,37,30, 0.263519D-02 / 33,37,32, 0.115996D-01 / 34,37, 1, -.243727D-01 / 34,37, 2, -.167841D-02 / 34,37, 3, 0.105303D+00 / 34,37, 4, 0.651924D-01 / 34,37, 5, -.242247D-01 / 34,37, 6, 0.223966D-01 / 34,37, 7, 0.119548D-01 / 34,37, 8, -.122048D-01 / 34,37, 9, 0.281466D-01 / 34,37,10, -.162342D-01 / 34,37,11, 0.431501D-01 / 34,37,12, 0.199709D-02 / 34,37,13, 0.485008D-02 / 34,37,14, -.136131D-01 / 34,37,15, 0.900836D-01 / 34,37,16, -.362378D-01 / 34,37,17, -.172342D-01 / 34,37,18, -.333078D-01 / 34,37,19, -.406759D-01 / 34,37,20, 0.101673D-01 / 34,37,21, 0.304094D-01 / 34,37,22, 0.899323D-01 / 34,37,23, -.659623D-01 / 34,37,24, 0.107133D+00 / 34,37,25, 0.436257D+00 / 34,37,26, -.383513D+00 / 34,37,27, -.584923D+00 / 34,37,28, -.369293D+00 / 34,37,29, 0.348594D-02 / 34,37,31, -.325811D-02 / 34,37,32, 0.257002D-01 / 34,37,33, -.307948D-01 / 35,37, 1, -.100229D-01 / 35,37, 2, -.296842D-01 / 35,37, 3, -.676027D-02 / 35,37, 4, -.355473D-01 / 35,37, 5, -.773310D-01 / 35,37, 7, -.189839D-01 / 35,37, 8, 0.284877D+00 / 35,37, 9, 0.177740D+00 / 35,37,10, 0.611993D-02 / 35,37,11, -.323569D-01 / 35,37,12, 0.527800D-01 / 35,37,13, 0.412592D-02 / 35,37,14, -.305117D-01 / 35,37,15, 0.319691D-01 / 35,37,16, 0.535275D-01 / 35,37,17, 0.281229D-01 / 35,37,18, 0.471665D-02 / 35,37,19, 0.976031D-02 / 35,37,20, 0.354298D-01 / 35,37,21, -.376630D-01 / 35,37,22, 0.101434D+00 / 35,37,23, 0.138345D+00 / 35,37,25, 0.193494D-01 / 35,37,26, 0.244471D-01 / 35,37,27, -.121525D-02 / 35,37,28, -.182932D-02 / 35,37,29, 0.448789D-01 / 35,37,30, 0.763229D-02 / 36,37, 1, 0.489096D-01 / 36,37, 2, 0.689716D-01 / 36,37, 3, -.657710D-02 / 36,37, 4, -.411366D-01 / 36,37, 5, -.276274D+00 / 36,37, 6, -.134481D-01 / 36,37, 7, -.156341D+00 / 36,37, 8, -.819426D-01 / 36,37, 9, 0.233012D-02 / 36,37,10, 0.243742D-01 / 36,37,11, 0.533967D-01 / 36,37,12, 0.338584D-01 / 36,37,13, -.907344D-02 / 36,37,14, -.416137D-01 / 36,37,15, -.627417D-01 / 36,37,16, 0.597324D-01 / 36,37,17, 0.808229D-01 / 36,37,18, 0.260120D-01 / 36,37,19, -.109809D+00 / 36,37,20, -.197171D-01 / 36,37,21, 0.131709D+00 / 36,37,22, 0.149392D-01 / 36,37,23, -.496636D-01 / 36,37,24, 0.124010D+00 / 36,37,25, 0.934757D-01 / 36,37,26, 0.244211D+00 / 36,37,27, -.425561D-01 / 36,37,28, -.193653D-01 / 36,37,29, 0.367374D-01 / 36,37,30, 0.484116D-01 / 36,37,31, 0.212075D-02 / ***************** 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) -1.62056 0.25651 -1.58717 0.54698 0.62782 -0.44972 Q( 2) 1.58516 0.15714 1.56543 -0.39202 0.62445 0.22726 Q( 3) -1.30975 0.04161 1.01342 -0.24628 0.63876 -0.49084 Q( 4) -0.88593 0.34443 -0.44901 0.35432 -0.14332 1.44101 Q( 5) -2.42046 -0.43355 -2.65215 0.39297 0.36217 -2.25537 Q( 6) 0.08948 0.55332 2.07313 -0.19139 0.02130 2.30745 Q( 7) -5.38477 -0.20741 -0.99348 0.05794 1.26273 -4.42480 Q( 8) 1.06167 -0.30582 1.34014 -0.09821 -1.32532 -0.34558 Q( 9) -0.32139 -0.54589 -0.31248 -1.54921 0.23982 0.27475 Q( 10) -0.30856 -1.03083 0.88154 0.12787 -1.24258 -0.36769 Q( 11) 1.66108 -1.00317 -0.00127 0.04220 0.79491 1.32190 Q( 12) 0.93585 0.00577 1.07428 -0.32078 -0.05507 0.37483 Q( 13) 1.61586 0.24306 -0.48570 0.15994 -0.87869 1.19485 Q( 14) -0.75023 0.66908 -1.46439 -0.02083 0.77852 -0.75070 Q( 15) -0.59116 -0.45389 0.22441 0.30182 0.05649 1.22491 Q( 16) -0.61216 -0.27567 -0.89778 0.73468 -0.90656 0.46956 Q( 17) 4.65762 0.69997 2.50965 0.85959 1.16284 3.49300 Q( 18) -0.10023 -1.86871 1.19793 -1.40595 1.41623 -0.52741 Q( 19) 1.77193 1.87276 -3.32325 -1.85595 0.02195 -1.59570 Q( 20) 3.60906 1.95791 -0.66237 -2.30868 -0.55519 4.53854 Q( 21) -9.59817 -1.62865 -9.54920 2.50592 -0.85651 0.13012 Q( 22) -4.76559 2.08702 -3.29388 -0.48785 3.19891 -2.41135 Q( 23) -16.29861 -0.11046 -10.27920 0.95020 -2.66348 -8.86338 Q( 24) 1.19610 -0.34191 2.57920 -0.28692 0.39779 -0.95182 Q( 25) 4.88808 -1.38777 7.41595 -0.31304 -0.37737 -1.74895 Q( 26) -17.02100 -1.93383 0.22741 -1.11927 -5.97590 -20.08039 Q( 27) -20.88771 0.37784 -3.93897 0.00058 12.52032 -15.84200 Q( 28) 3.87658 -1.38581 3.93097 -0.72464 -1.92615 1.00822 Q( 29) -6.44079 1.06505 -3.64034 0.11658 -0.71255 -4.29956 Q( 30) 10.37545 -1.22445 -1.25457 1.27857 3.69051 11.20219 Q( 31) 4.21524 -1.28343 5.42350 -1.12756 8.48862 -0.19844 Q( 32) -5.61928 0.96799 4.01486 0.04886 -2.99946 -7.49238 Q( 33) -8.04801 -1.42664 -11.98491 -3.50629 -1.38625 7.04481 Q( 34) -0.27275 -0.38974 1.93038 -0.55955 -1.16706 -1.84929 Q( 35) 0.41360 0.18966 -0.74084 -0.09878 0.04173 0.01254 Q( 36) -7.27178 2.13921 2.71667 0.34026 -4.35397 -2.95709 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(z) C(x) Q( 1) -0.00019 0.00008 0.00010 Q( 2) 0.00004 0.00002 0.00002 Q( 3) 0.00004 0.00000 0.00000 Q( 4) 0.00008 -0.00001 -0.00000 Q( 5) 0.00007 -0.00001 -0.00000 Q( 6) -0.00011 0.00004 0.00008 Q( 7) 0.00012 0.00011 0.00006 Q( 8) 0.00014 0.00009 0.00006 Q( 9) 0.00002 -0.00002 -0.00002 Q( 10) -0.00015 -0.00002 0.00000 Q( 11) -0.00002 0.00005 0.00003 Q( 12) 0.00012 0.00006 0.00002 Q( 13) 0.00007 0.00006 0.00004 Q( 14) 0.00002 0.00004 0.00002 Q( 15) 0.00001 0.00003 -0.00003 Q( 16) 0.00017 0.00003 0.00008 Q( 17) -0.00003 0.00008 0.00005 Q( 18) 0.00009 0.00003 -0.00000 Q( 19) 0.00015 0.00004 0.00000 Q( 20) 0.00019 0.00003 0.00003 Q( 21) -0.00001 0.00006 0.00000 Q( 22) 0.00004 0.00005 0.00006 Q( 23) 0.00017 0.00000 0.00004 Q( 24) 0.00008 -0.00002 -0.00002 Q( 25) 0.00025 -0.00001 0.00001 Q( 26) -0.00012 0.00004 0.00004 Q( 27) 0.00002 0.00003 0.00004 Q( 28) 0.00006 -0.00003 -0.00001 Q( 29) 0.00001 0.00003 0.00000 Q( 30) 0.00028 -0.00004 -0.00005 Q( 31) -0.00017 0.00001 0.00003 Q( 32) 0.00138 -0.00034 -0.00039 Q( 33) 0.00007 -0.00009 0.00000 Q( 34) 0.00002 0.00007 0.00005 Q( 35) 0.00043 -0.00011 -0.00011 Q( 36) 0.00086 -0.00025 -0.00027 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(z) C(x) Q( 1) -5.74731 2.54202 2.86688 Q( 2) 1.27276 0.72207 0.71762 Q( 3) 1.19776 0.09307 0.02668 Q( 4) 2.38321 -0.43221 -0.08980 Q( 5) 1.95442 -0.18048 -0.10571 Q( 6) -3.16328 1.24521 2.49452 Q( 7) 3.49363 3.18624 1.78447 Q( 8) 4.21279 2.70060 1.69860 Q( 9) 0.73614 -0.71988 -0.70256 Q( 10) -4.49017 -0.56628 0.13180 Q( 11) -0.58631 1.46274 0.85303 Q( 12) 3.68007 1.75543 0.74642 Q( 13) 2.14456 1.89815 1.18726 Q( 14) 0.69949 1.07305 0.49991 Q( 15) 0.23858 1.02039 -0.95343 Q( 16) 5.05293 0.86896 2.43833 Q( 17) -1.03703 2.33454 1.58141 Q( 18) 2.68435 1.01335 -0.11525 Q( 19) 4.55497 1.09934 0.03323 Q( 20) 5.84313 0.95656 0.84537 Q( 21) -0.22876 1.68889 0.10822 Q( 22) 1.11844 1.49078 1.81003 Q( 23) 5.01595 0.12578 1.22455 Q( 24) 2.53491 -0.55571 -0.49064 Q( 25) 7.47385 -0.29950 0.19957 Q( 26) -3.52768 1.30530 1.16336 Q( 27) 0.47856 0.85652 1.24133 Q( 28) 1.75650 -0.75797 -0.26068 Q( 29) 0.30427 0.91182 0.10195 Q( 30) 8.34788 -1.22261 -1.62034 Q( 31) -5.17740 0.23206 0.82092 Q( 32) 41.44670 -10.28865 -11.66411 Q( 33) 2.03135 -2.65666 0.12974 Q( 34) 0.52855 1.97535 1.44935 Q( 35) 12.93451 -3.18165 -3.24885 Q( 36) 25.72777 -7.35946 -7.95109 ================================================== 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 -0.2099257205D-06 -0.6293414774D-02 TauP bbaa -0.5809131006D-07 -0.1741533663D-02 TauP bbbb -0.1712236070D-07 -0.5133154601D-03 TauP ccaa -0.8429441945D-08 -0.2527083120D-03 TauP ccbb -0.8535243292D-08 -0.2558801566D-03 TauP cccc -0.8920190294D-08 -0.2674205774D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5046341442 | [2B-A-C]/[A-C] Delta : 0.2476829279 | [B-C]/[A-C] Sigma : 7.0748240851 | [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 : 0.3255318874D-08 0.9759200469D-04 DELTA K : 0.4022806905D-07 0.1206007170D-02 DELTA JK : 0.8998042202D-08 0.2697545189D-03 delta J : 0.5126356504D-09 0.1536843017D-04 delta K : 0.9662333950D-08 0.2896694845D-03 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 0.120236705 0.120236703 3604.60566 b 0.062457512 0.062457521 1872.42938 c 0.043435055 0.043435048 1302.14998 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.2974941861D-08 0.8918651331D-04 DJK 0.1068030428D-07 0.3201874672D-03 DK 0.3882618398D-07 0.1163979713D-02 dJ 0.5126356504D-09 0.1536843017D-04 R5 -0.2847548932D-08 -0.8536736936D-04 R6 -0.1401885064D-09 -0.4202745692D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.2572451439D-08 0.7712015401D-04 D JK : 0.1309524681D-07 0.3925856230D-03 D K : 0.3681373187D-07 0.1103647917D-02 d 1 : -0.5126356504D-09 -0.1536843017D-04 d 2 : -0.3414337174D-09 -0.1023592534D-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 0.120236705 0.120236706 3604.60577 b 0.062457512 0.062457501 1872.42876 c 0.043435055 0.043435066 1302.15052 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4280590175D-08 0.1283288650D-03 DJK 0.2048447468D-07 0.6141091015D-03 DK 0.2771636527D-07 0.8309157270D-03 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.2974941861D-08 0.8918651331D-04 DJK 0.1068030428D-07 0.3201874672D-03 DK 0.3882618398D-07 0.1163979713D-02 dJ 0.5126356504D-09 0.1536843017D-04 R5 -0.2847548932D-08 -0.8536736936D-04 R6 -0.1401885064D-09 -0.4202745692D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.1202367 A00= 0.1181371 A0= 0.1181371 Be= 0.0624575 B00= 0.0623852 B0= 0.0623852 Ce= 0.0434351 C00= 0.0434525 C0= 0.0434525 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 3604.606 A00= 3541.661 A0= 3541.661 Be= 1872.429 B00= 1870.261 B0= 1870.260 Ce= 1302.150 C00= 1302.674 C0= 1302.674 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa -0.2824636880D-13 -0.8468048332D-03 Phi aab -0.2013950626D-12 -0.6037672083D-02 Phi aac -0.6212395888D-13 -0.1862429433D-02 Phi abb 0.7650387882D-13 0.2293528588D-02 Phi abc 0.1123132036D-12 0.3367065138D-02 Phi acc 0.4042845440D-14 0.1212014572D-03 Phi bbb 0.2415231798D-14 0.7240682773D-04 Phi bbc -0.5387961458D-16 -0.1615270209D-05 Phi bcc 0.3020508025D-14 0.9055255253D-04 Phi ccc 0.3089559893D-14 0.9262267544D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5046341442 | [2B-A-C]/[A-C] Delta : 0.2476829279 | [B-C]/[A-C] Sigma : 7.0748240851 | [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 : 0.2752395845D-14 0.8251475158D-04 Phi K : 0.3273231505D-12 0.9812901184D-02 Phi JK : 0.8067000962D-13 0.2418426047D-02 Phi KJ : -0.4389919247D-12 -0.1316064682D-01 phi j : -0.1685820237D-15 -0.5053961927D-05 phi k : -0.9568450355D-13 -0.2868549251D-02 phi jk : 0.4540978577D-13 0.1361351129D-02 rho : -0.2012452110D-09 mu : -0.7537659355D-14 nu : -0.2639010496D-15 lambda : 0.2376455732D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.2853797773D-15 -0.8555470489D-05 H K : 0.3744335363D-12 0.1122523502D-01 H JK : 0.1190868287D-12 0.3570133309D-02 H KJ : -0.5214813540D-12 -0.1563361769D-01 h 1 : 0.9780788547D-17 0.2932206640D-06 h 2 : 0.1518887811D-14 0.4553511104D-04 h 3 : -0.1783628123D-15 -0.5347182591D-05 ================================================== 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 0.016502 0.016502 0.074013 2 0.016558 0.016558 0.074513 3 0.019303 0.019303 0.101267 4 0.019386 0.019386 0.102141 5 0.019810 0.019810 0.106656 6 0.019995 0.019995 0.108662 7 0.032756 0.032765 0.291621 8 0.033435 0.033446 0.303838 9 0.040211 0.040270 0.439472 10 0.040287 0.040347 0.441135 11 0.042310 0.042398 0.486534 12 0.042627 0.042721 0.493872 13 0.043296 0.043402 0.509489 14 0.044432 0.044561 0.536577 15 0.044833 0.044971 0.546303 16 0.046594 0.046777 0.590055 17 0.050533 0.050856 0.694048 18 0.053427 0.053894 0.775819 19 0.053967 0.054465 0.791575 20 0.057401 0.058133 0.895517 21 0.060866 0.061904 1.006905 22 0.063449 0.064766 1.094168 23 0.074446 0.077515 1.506317 24 0.078875 0.082944 1.690903 25 0.082168 0.087101 1.835021 26 0.090510 0.098125 2.226523 27 0.095687 0.105343 2.488554 28 0.104626 0.118517 2.975215 29 0.108901 0.125148 3.223287 30 0.135702 0.171861 5.005066 31 0.157559 0.216787 6.747184 32 0.164759 0.232966 7.377917 33 0.247573 0.469312 16.658740 34 0.272125 0.557338 20.126737 35 0.446938 1.423300 54.291520 36 0.641018 2.877151 111.680445 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.026969 0.063976 2 -0.008955 -0.014747 3 0.001107 0.006707 4 -0.001876 -0.008203 5 0.010582 0.060283 6 0.013957 0.003929 7 0.004203 0.024828 8 0.000002 0.000396 9 -0.003466 -0.004702 10 0.001575 0.006103 11 0.010334 0.011346 12 -0.008789 -0.022759 13 -0.002860 -0.015220 14 -0.008215 -0.010475 15 -0.000539 -0.003782 16 -0.012010 -0.019340 17 0.022717 0.011980 18 -0.001154 -0.004004 19 -0.006905 0.008595 20 0.011973 0.009209 21 -0.033483 -0.015903 22 -0.033566 -0.025230 23 -0.065001 -0.028971 24 0.001562 -0.011746 25 0.036822 0.046299 26 -0.038503 0.024297 27 -0.040958 -0.010160 28 0.018780 0.021109 29 -0.028375 -0.030627 30 0.002308 -0.086962 31 0.030003 0.036885 32 -0.147187 -0.364756 33 -0.098937 -0.234559 34 -0.003045 -0.002698 35 0.231523 0.596932 36 0.785538 2.140802 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.042028 0.051837 Y(1) (Angs) 0.036772 0.042342 Z(1) (Angs) 0.037190 0.039597 X(2) (Angs) 0.041559 0.047660 Y(2) (Angs) 0.032835 0.034462 Z(2) (Angs) 0.035504 0.038247 X(3) (Angs) 0.070891 0.123795 Y(3) (Angs) 0.033245 0.038144 Z(3) (Angs) 0.037651 0.046033 X(4) (Angs) 0.039114 0.041718 Y(4) (Angs) 0.032640 0.035537 Z(4) (Angs) 0.034329 0.036827 X(5) (Angs) 0.055785 0.105759 Y(5) (Angs) 0.033027 0.038414 Z(5) (Angs) 0.040098 0.053693 X(6) (Angs) 0.076280 0.153069 Y(6) (Angs) 0.033169 0.035304 Z(6) (Angs) 0.037816 0.047205 X(7) (Angs) 0.197639 0.247409 Y(7) (Angs) 0.114610 0.118347 Z(7) (Angs) 0.107545 0.123058 X(8) (Angs) 0.172889 0.203354 Y(8) (Angs) 0.119951 0.122900 Z(8) (Angs) 0.088987 0.094397 X(9) (Angs) 0.049607 0.086993 Y(9) (Angs) 0.035406 0.040280 Z(9) (Angs) 0.042579 0.055302 X(10) (Angs) 0.049314 0.095408 Y(10) (Angs) 0.053937 0.089828 Z(10) (Angs) 0.049628 0.064594 X(11) (Angs) 0.176763 0.269692 Y(11) (Angs) 0.093822 0.109795 Z(11) (Angs) 0.162387 0.210308 X(12) (Angs) 0.156911 0.216170 Y(12) (Angs) 0.171640 0.227891 Z(12) (Angs) 0.090278 0.100491 X(13) (Angs) 0.085695 0.103545 Y(13) (Angs) 0.169533 0.254844 Z(13) (Angs) 0.172893 0.226534 X(14) (Angs) 0.085213 0.087977 Y(14) (Angs) 0.127126 0.168465 Z(14) (Angs) 0.123534 0.126833 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.427400 0.438415 0.452433 Y(1) (Angs) -0.810865 -0.824127 -0.841012 Z(1) (Angs) 0.733419 0.732832 0.727601 X(2) (Angs) 0.089591 0.097220 0.109364 Y(2) (Angs) -0.788105 -0.794605 -0.800499 Z(2) (Angs) -0.766113 -0.773648 -0.779869 X(3) (Angs) -0.147381 -0.143630 -0.137743 Y(3) (Angs) 0.529602 0.528689 0.520644 Z(3) (Angs) -1.079431 -1.084678 -1.080334 X(4) (Angs) -0.024983 -0.021584 -0.015998 Y(4) (Angs) 1.395880 1.395761 1.384732 Z(4) (Angs) 0.024547 0.028915 0.037441 X(5) (Angs) -0.136166 -0.184500 -0.263382 Y(5) (Angs) 2.597798 2.594132 2.571926 Z(5) (Angs) -0.005357 0.010850 0.038949 X(6) (Angs) 0.229852 0.308500 0.438022 Y(6) (Angs) 0.586883 0.588465 0.585952 Z(6) (Angs) 1.099807 1.087882 1.056309 X(7) (Angs) 0.556868 0.480243 0.346902 Y(7) (Angs) 0.997755 0.981759 0.947883 Z(7) (Angs) 1.959175 1.996395 2.053082 X(8) (Angs) -0.391959 -0.397701 -0.409141 Y(8) (Angs) 0.863054 0.861887 0.855211 Z(8) (Angs) -1.999724 -1.996949 -1.982826 X(9) (Angs) 0.041623 0.047918 0.059670 Y(9) (Angs) -1.735718 -1.740966 -1.739953 Z(9) (Angs) -1.511067 -1.521301 -1.531836 X(10) (Angs) -0.437069 -0.478745 -0.544390 Y(10) (Angs) -1.797784 -1.769207 -1.704295 Z(10) (Angs) 1.511026 1.520069 1.523738 X(11) (Angs) -0.299561 -0.388396 -0.533124 Y(11) (Angs) -2.801394 -2.781025 -2.718694 Z(11) (Angs) 1.107047 1.130021 1.157555 X(12) (Angs) -0.155902 -0.204370 -0.281951 Y(12) (Angs) -1.806149 -1.784654 -1.728919 Z(12) (Angs) 2.565841 2.573865 2.566911 X(13) (Angs) -1.492062 -1.520186 -1.550823 Y(13) (Angs) -1.529546 -1.459279 -1.324490 Z(13) (Angs) 1.435424 1.442006 1.439062 X(14) (Angs) 1.483040 1.486938 1.472242 Y(14) (Angs) -1.094325 -1.160633 -1.260261 Z(14) (Angs) 0.821362 0.824601 0.826888 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.537280 0.000000 3 N 2.326725 1.375019 0.000000 4 C 2.361540 2.325524 1.408611 0.000000 5 O 3.533042 3.477651 2.330492 1.207420 0.000000 6 N 1.458412 2.322051 2.212388 1.369525 2.323604 7 H 2.188686 3.291632 3.154086 2.059086 2.626751 8 H 3.308085 2.116605 1.008935 2.125147 2.655610 9 O 2.458027 1.206328 2.313808 3.488475 4.591093 10 C 1.525119 2.546013 3.494440 3.546678 4.659518 11 H 2.151808 2.777319 3.987403 4.343306 5.515018 12 H 2.165318 3.492649 4.329412 4.090025 5.099628 13 H 2.166483 2.810360 3.517492 3.563848 4.577038 14 H 1.096566 2.134373 2.984699 3.018305 4.115467 6 7 8 9 10 6 N 0.000000 7 H 1.007109 0.000000 8 H 3.173328 4.073242 0.000000 9 O 3.499510 4.447464 2.679627 0.000000 10 C 2.510084 3.000631 4.405390 3.060399 0.000000 11 H 3.429396 3.986619 4.805076 2.847209 1.090569 12 H 2.832784 2.956004 5.293841 4.082298 1.091677 13 H 2.748981 3.295402 4.328395 3.328139 1.091182 14 H 2.115295 2.555232 3.912223 2.815900 2.158079 11 12 13 14 11 H 0.000000 12 H 1.771787 0.000000 13 H 1.774116 1.771913 0.000000 14 H 2.484626 2.497204 3.068830 0.000000 Interatomic angles: C1-C2-N3=105.922 C1-C2-C4= 72.1267 C1-N3-C4= 73.8709 C2-N3-C4=113.3155 C1-N3-O5= 98.6847 C2-N3-O5=138.126 C1-C4-O5=162.7979 C2-C4-O5=158.587 N3-C4-O5=125.7869 C2-C1-N6=101.6013 C1-N6-N3= 75.5712 C2-N3-N6= 76.7604 C1-N6-C4=113.21 C2-N6-C4= 73.0008 N3-C4-N6=105.5586 C1-N6-O5=136.9938 C2-N6-O5= 96.9353 N3-N6-O5= 61.774 O5-C4-N6=128.653 C2-C1-H7=123.1652 N3-C1-H7= 88.5612 C1-H7-C4= 67.4722 C2-C4-H7= 97.1194 N3-C4-H7=129.9418 C1-H7-O5= 93.9507 N3-O5-H7= 78.7776 O5-C4-H7=103.9905 C1-N6-H7=124.1519 C2-N6-H7=161.2402 N3-N6-H7=155.0185 C4-N6-H7=119.2999 O5-N6-H7= 95.9655 C1-C2-H8=129.0544 C1-N3-H8=163.9416 C2-N3-H8=124.4958 C1-C4-H8= 94.8596 C2-H8-C4= 66.4932 C4-N3-H8=122.1874 C2-H8-O5= 92.8644 O5-N3-H8= 97.3686 O5-C4-H8=102.1275 N6-C2-H8= 91.1546 N6-N3-H8=158.631 N6-C4-H8=129.1897 N6-O5-H8= 78.8742 H7-C4-H8=153.544 H7-O5-H8=100.9046 C1-C2-O9=126.8328 C1-N3-O9= 63.9678 N3-C2-O9=127.2451 C4-C1-O9= 92.7188 C4-C2-O9=161.0362 C4-N3-O9=137.8342 O5-N3-O9=162.6375 N6-C1-O9=124.6629 N6-C2-O9=164.5329 N6-N3-O9=101.2548 H7-C1-O9=146.2628 C1-O9-H8= 80.0381 H8-C2-O9=104.1127 H8-N3-O9= 99.9749 C4-H8-O9= 92.3792 O5-H8-O9=118.75 C2-C1-C10=112.4806 N3-C1-C10=129.0535 N3-C2-C10=123.2432 C4-C1-C10=130.4782 C4-C2-C10= 93.3341 N6-C1-C10=114.5397 C2-N6-C10= 63.4511 N3-N6-C10= 95.2482 C4-N6-C10=129.8205 O5-N6-C10=149.1212 H7-C1-C10=106.4227 C2-C10-H7= 72.2775 C4-H7-C10= 86.9165 O5-H7-C10=111.6174 H7-N6-C10=109.5158 H8-C2-C10=141.5895 O9-C1-C10= 97.6506 O9-C2-C10=103.4488 C2-C1-H11= 96.2478 N3-C1-H11=125.7865 N3-C2-H11=145.5099 C4-C1-H11=148.4099 C4-C2-H11=116.396 N6-C1-H11=142.8625 N6-C2-H11= 84.0159 H7-C1-H11=133.4054 H8-C2-H11=157.9267 O9-C1-H11= 75.9641 O9-C2-H11= 80.8796 N3-O9-H11=100.668 H8-O9-H11=120.7499 C1-C10-H11=109.583 C2-C10-H11= 90.4331 N6-C10-H11=141.2692 H7-C10-H11=150.566 O9-H11-C10= 90.6468 C2-C1-H12=140.6321 N3-C1-H12=149.0505 C4-C1-H12=129.1934 N6-C1-H12=101.0368 C2-N6-H12= 84.6878 N3-N6-H12=117.6894 C4-N6-H12=151.6423 O5-N6-H12=162.8974 H7-C1-H12= 85.5163 C4-H7-H12=107.9443 O5-H7-H12=131.8871 H7-N6-H12= 86.9764 O9-C1-H12=123.8842 C1-C10-H12=110.5865 C2-C10-H12=144.4842 N6-C10-H12= 95.5747 H7-H12-C10= 81.7515 C1-H11-H12= 66.1685 C2-H11-H12= 97.86 N6-H12-H11= 93.4088 H7-H12-H11=112.5438 O9-H11-H12=122.4889 H11-C10-H12=108.5659 C2-C1-H13= 97.2555 N3-C1-H13=102.9859 N3-C2-H13=109.5322 C4-C1-H13=103.7406 C4-C2-H13= 87.3463 N6-C1-H13= 96.691 C2-N6-H13= 66.6954 N3-N6-H13= 89.6288 C4-N6-H13=115.7273 O5-N6-H13=128.7328 H7-C1-H13= 98.3408 H7-N6-H13=114.4129 H8-C2-H13=122.2986 O9-C1-H13= 91.8346 O9-C2-H13=104.7224 C1-C10-H13=110.709 C2-C10-H13= 92.3235 N6-C10-H13= 90.6872 H7-C10-H13= 95.8303 C1-H11-H13= 66.1754 C2-H11-H13= 72.5028 N6-H13-H11= 96.2174 O9-H11-H13= 88.9928 H11-C10-H13=108.812 C1-H12-H13= 65.8894 C2-H13-H12= 96.6932 N6-H13-H12= 74.0815 H7-H12-H13= 84.4235 H12-C10-H13=108.5324 H11-H12-H13= 60.0846 C2-C1-H14=107.0736 N3-C1-H14=116.694 N3-C2-H14=114.802 C4-C1-H14=116.7463 C4-C2-H14= 85.0681 C4-N3-H14= 77.7616 O5-N3-H14=100.7609 N6-C1-H14=110.9772 C2-H14-N6= 66.2401 N3-N6-H14= 87.1786 C4-N6-H14=118.4492 O5-N6-H14=135.9345 H7-C1-H14= 96.4162 C2-H14-H7= 88.6871 N3-H14-H7= 68.9069 C4-H7-H14= 80.9298 O5-H7-H14=105.1488 H7-N6-H14=104.1348 H8-C2-H14=133.9428 H8-N3-H14=153.2698 O9-C1-H14= 97.2996 O9-C2-H14=111.8738 N3-O9-H14= 70.3844 N6-H14-O9= 89.2439 H7-H14-O9=111.7024 H8-O9-H14= 90.7434 C10-C1-H14=109.7245 C2-H14-C10= 72.7575 N3-H14-C10= 83.964 N6-H14-C10= 71.9344 H7-H14-C10= 78.5851 O9-H14-C10= 74.6341 H11-C1-H14= 94.1392 C2-H14-H11= 73.4827 N3-H14-H11= 93.16 N6-H14-H11= 96.0777 H7-H14-H11=104.5528 O9-H14-H11= 64.6271 H11-C10-H14= 93.9801 H12-C1-H14= 94.1658 C2-H14-H12= 97.5847 N3-H14-H12=103.9726 N6-H14-H12= 75.2721 H7-H14-H12= 71.6047 O9-H14-H12=100.2387 H12-C10-H14= 94.7107 H12-H11-H14= 69.5473 H13-C1-H14=137.8317 H13-C2-H14= 75.341 H13-N6-H14= 77.0126 H13-C10-H14=139.2839 H13-H11-H14= 90.6295 H13-H12-H14= 90.272 Dihedral angles: C4-N3-C2-C1= -0.62 O5-N3-C2-C1= 1.19 O5-C4-C2-C1= 172.98 O5-C4-N3-C1= 176.72 O5-C4-N3-C2= 177.12 N6-C1-C2-N3= 3.98 C4-N6-C1-C2= -6.36 N3-C4-N6-C1= 6.18 N6-C4-N3-C2= -3.3 O5-N6-C1-C2= -9.78 O5-N6-N3-C1= 174.33 O5-N6-N3-C2= 177.09 O5-C4-N6-C1=-174.25 O5-C4-N6-C2=-178.56 N6-C4-O5-N3=-179.48 H7-C1-C2-N3= -2.57 C4-H7-C1-C2= 3.41 N3-C4-H7-C1= -4.21 H7-C4-N3-C2= 4.21 O5-H7-C1-C2= 2.65 H7-C1-N3-O5= -1.35 H7-O5-N3-C2= 0.38 O5-C4-H7-C1=-178.29 H7-C4-O5-N3= 174.4 H7-N6-C1-C2=-165.48 H7-N6-N3-C1= 145.12 H7-N6-N3-C2= 147.88 H7-N6-C4-C1= 160.23 H7-N6-C4-C2= 164.54 H7-N6-C4-N3= 166.42 H7-N6-O5-N3= 168.04 H7-N6-C4-O5= -14.02 H8-N3-C2-C1= 179.78 C4-H8-C2-C1= -0.53 H8-N3-C4-C1=-179.98 H8-N3-C4-C2= 179.61 O5-H8-C2-C1= 0.56 O5-C4-H8-C2= 177.54 H8-N3-C4-O5= -3.27 H8-C2-C1-N6= 4.08 H8-N3-N6-C1= 177.28 H8-N3-N6-C2= 174.52 H8-C4-N6-C1= 8.09 N6-C4-H8-C2= -4.33 H8-N3-C4-N6= 176.31 H8-O5-N6-C1= 9.24 H8-C2-N6-O5= -3.53 H8-N3-N6-O5= -8.39 H8-C4-N6-O5=-177.65 H8-C2-C1-H7= -2.46 H8-N3-C1-H7= 177.2 H8-C4-H7-C1= -7.65 H7-C4-H8-C2= 6.84 H8-N3-C4-H7=-176.18 H8-O5-H7-C1= -1.8 H7-O5-H8-C2= 1.04 H8-N3-O5-H7=-178.45 H8-C4-H7-O5= 170.63 H8-C2-N6-H7=-136.66 H8-N3-N6-H7= -37.6 H8-C4-N6-H7= 168.33 H8-O5-N6-H7= 169.22 O9-C2-N3-C1= 179.9 O9-C2-C4-C1= 178.87 O9-N3-C4-C1= 0.85 O9-C2-N3-C4= 179.29 O9-C2-N3-O5=-178.9 O9-C1-C4-O5=-171.5 O9-C2-C4-O5= -8.15 O9-N3-C4-O5= 177.57 O9-C2-C1-N6=-175.93 O9-N3-N6-C1= 3.91 O9-C2-N3-N6= 177.27 O9-C1-N6-C4= -8.31 O9-C2-N6-C4=-173.81 O9-N3-C4-N6= -2.85 O9-C1-N6-O5= -11.72 O9-C2-N6-O5=-174.4 O9-N3-N6-O5= 178.25 O9-C2-C1-H7= 177.52 O9-N3-C1-H7= 177.89 O9-C1-H7-C4= 5.17 O9-C2-C4-H7=-178.5 O9-N3-C4-H7= 4.65 O9-C1-H7-O5= 4.4 O9-N3-O5-H7= -1.14 O9-C1-N6-H7=-167.43 O9-C2-N6-H7= 52.47 O9-N3-N6-H7= 149.03 O9-C2-N3-H8= -0.31 O9-C1-C4-H8= -0.54 O9-C2-H8-C4= 179.48 O9-N3-H8-C4= 179.43 O5-H8-O9-C1= 0.64 O9-C2-H8-O5=-179.43 O9-N3-H8-O5=-179.18 O9-H8-C4-O5= 177.77 H8-O9-C1-N6= 4.86 O9-H8-C4-N6= -4.1 O9-H8-O5-N6= -3.41 H8-O9-C1-H7= -3.73 O9-H8-C4-H7= 7.07 O9-H8-O5-H7= 0.76 C10-C1-C2-N3= 126.92 C10-C1-C2-C4= 126.56 C10-C1-N3-C4= 107.36 C10-C2-N3-C4= 31.33 C10-C1-N3-O5= 108.76 C10-C2-N3-O5= 33.14 C10-C1-C4-O5= 86.04 C10-C2-C4-O5=-160.58 C10-C1-N6-C2=-121.52 C10-C1-N6-N3=-123.97 C10-N6-N3-C2= -24.65 C10-C1-N6-C4=-127.89 C10-N6-C4-C2= -30.3 C10-N6-C4-N3= -28.42 C10-C1-N6-O5=-131.3 C10-N6-O5-N3= -45.94 C10-N6-C4-O5= 151.14 H7-C10-C2-N3= -37.17 C10-C1-H7-C4=-128.56 C10-C2-C4-H7= 29.08 C10-H7-C4-N3= -26.65 C10-C1-H7-O5=-129.33 O5-H7-C10-C2= 32.87 C10-H7-O5-N3= -25.14 C10-H7-C4-O5= 159.27 C10-C1-N6-H7= 72.99 C10-N6-H7-C4=-167.95 C10-N6-H7-O5=-162.28 C10-C1-C2-H8= 127.03 C10-C1-N3-H8= -72.69 C10-C2-N3-H8=-148.27 C10-C1-C4-H8=-103. C10-C2-H8-C4= 44.8 C10-C2-H8-O5= 45.89 C10-N6-C2-H8= 151.39 C10-N6-N3-H8= 149.87 C10-N6-C4-H8= -26.51 C10-N6-O5-H8= -44.76 H8-C2-C10-H7= -56.59 C10-H7-C4-H8= -30.1 C10-H7-O5-H8= -25.73 C10-C1-C2-O9= -52.99 C10-C1-N3-O9= -72. C10-C2-O9-N3= 152.86 C10-N6-C2-O9= -19.48 C10-N6-N3-O9= -23.49 O9-C2-C10-H7= 168.57 C10-C1-O9-H8= 131.9 C10-C2-O9-H8= 152.98 H11-C1-C2-N3= 151.24 H11-C1-C2-C4= 150.88 H11-C1-N3-C4= 143.28 H11-C2-N3-C4= 40.26 H11-C1-N3-O5= 144.67 H11-C2-N3-O5= 42.07 H11-C1-C4-O5= 121.23 H11-C2-C4-O5=-162.28 H11-C1-N6-C2=-117.07 H11-C1-N6-N3=-119.52 H11-C2-N3-N6= 38.24 H11-C1-N6-C4=-123.44 H11-C2-N6-C4=-161.36 H11-C1-N6-O5=-126.85 H11-C2-N6-O5=-161.94 H11-C1-H7-C4=-139.44 H11-C2-C4-H7= 27.37 H11-C1-H7-O5=-140.2 H11-C1-N6-H7= 77.45 H11-C2-N6-H7= 64.92 H11-C1-C2-H8= 151.35 H11-C1-N3-H8= -36.77 H11-C2-N3-H8=-139.34 H11-C1-C4-H8= -67.82 H11-C2-H8-C4= 78.81 H11-C2-H8-O5= 79.9 H11-C1-C2-O9= -28.67 H11-C1-N3-O9= -36.09 H11-C2-O9-N3= 157.91 H11-O9-N3-C4= 20.65 H11-O9-N3-O5= 24.08 H11-O9-N3-N6= 18.92 H11-C1-O9-H8= 150.57 H11-C2-O9-H8= 158.04 H11-O9-N3-H8=-158.63 H11-O9-H8-C4= 24.3 H11-O9-H8-O5= 25.43 H11-C10-C1-C2= 59.02 H11-C10-C1-N3= 94.82 H11-C10-C2-N3= 167.06 H11-C10-C1-C4= 140.79 H11-C10-C2-C4=-176.1 H11-C10-C1-N6= 174.37 H11-C10-N6-C2= 29.67 H11-C10-N6-N3= 45.26 H11-C10-N6-C4= 62.31 H11-C10-N6-O5= 84.74 H11-C10-C1-H7=-163.32 H11-C10-H7-C4= 79.71 H11-C10-H7-O5= 89.49 H11-C10-N6-H7=-131.4 H11-C10-C2-H8= 147.64 H11-C10-C1-O9= 40.57 H11-C10-C2-O9= 12.8 C10-H11-O9-N3= 1.11 O9-H11-C10-N6= -29.06 O9-H11-C10-H7= -57.93 C10-H11-O9-H8= -7.94 H12-C1-C2-N3= 127.91 H12-C1-C2-C4= 127.55 H12-C1-N3-C4= 76.07 H12-C1-N3-O5= 77.47 H12-C1-C4-O5= 49.14 H12-C1-N6-C2=-147.58 H12-C1-N6-N3=-150.03 H12-N6-N3-C2= -22.28 H12-C1-N6-C4=-153.94 H12-N6-C4-C2= -39.63 H12-N6-C4-N3= -37.75 H12-C1-N6-O5=-157.36 H12-N6-O5-N3= -92.8 H12-N6-C4-O5= 141.81 H12-C1-H7-C4=-147.65 H12-H7-C4-C2= -26.16 H12-H7-C4-N3= -28.46 H12-C1-H7-O5=-148.41 H12-H7-O5-N3= -32.13 H12-H7-C4-O5= 157.46 H12-C1-N6-H7= 46.94 H12-N6-H7-C4=-168.77 H12-N6-H7-O5=-163.1 H12-C1-C2-H8= 128.02 H12-C1-N3-H8=-103.98 H12-C1-C4-H8=-139.91 H12-N6-C2-H8= 159.34 H12-N6-N3-H8= 152.24 H12-N6-C4-H8= -35.84 H12-N6-O5-H8= -91.62 H12-H7-C4-H8= -31.91 H12-H7-O5-H8= -32.72 H12-C1-C2-O9= -51.99 H12-C1-N3-O9=-103.29 H12-N6-C2-O9= -11.52 H12-N6-N3-O9= -21.13 H12-C1-O9-H8= 142.99 H12-C10-C1-C2= 178.66 H12-C10-C1-N3=-145.53 H12-C10-C2-N3= -68.98 H12-C10-C1-C4= -99.56 H12-C10-C2-C4= -52.14 H12-C10-C1-N6= -65.99 H12-C10-N6-C2= 158.94 H12-C10-N6-N3= 174.53 H12-C10-N6-C4=-168.42 H12-C10-N6-O5=-145.98 H12-C10-C1-H7= -43.68 H7-H12-C10-C2= 30.99 C10-H12-H7-C4= 5.03 C10-H12-H7-O5= 18.31 H12-C10-N6-H7= -2.13 H12-C10-C2-H8= -88.4 H12-C10-C1-O9= 160.21 H12-C10-C2-O9= 136.76 H12-H11-C1-C2=-160.4 H12-H11-C1-N3=-140.7 H12-H11-C2-N3= -36.75 H12-H11-C1-C4= -99.85 H12-H11-C2-C4= -13.09 H12-H11-C1-N6= -41.73 H12-H11-C2-N6= -1.5 H11-H12-N6-N3= 11.22 H11-H12-N6-C4= 36.32 H11-H12-N6-O5= 94.87 H12-H11-C1-H7= -10.96 H7-H12-H11-C2= -4.38 H11-H12-H7-C4= 23.46 H11-H12-H7-O5= 36.74 H11-H12-N6-H7=-164.63 H12-H11-C2-H8= -79.69 H12-H11-C1-O9=-171.6 H12-H11-C2-O9= 175.16 H12-H11-O9-N3= -16.11 O9-H11-H12-N6= 3.62 O9-H11-H12-H7= -1.98 H12-H11-O9-H8= -25.16 H12-C10-H11-C1=-120.88 H12-C10-H11-C2=-149.45 H11-C10-H12-H7= 149.96 H12-C10-H11-O9=-154.69 H13-C1-C2-N3= 102.37 H13-C1-C2-C4= 102.01 H13-C1-N3-C4= 95.48 H13-C2-N3-C4= 51.81 H13-C1-N3-O5= 96.88 H13-C2-N3-O5= 53.62 H13-C1-C4-O5= 95.95 H13-C2-C4-O5=-138.54 H13-C1-N6-C2= -98.85 H13-C1-N6-N3=-101.3 H13-N6-N3-C2= -47.38 H13-C1-N6-C4=-105.22 H13-N6-C4-C2= -52.66 H13-N6-C4-N3= -50.79 H13-C1-N6-O5=-108.63 H13-N6-O5-N3= -63.9 H13-N6-C4-O5= 128.78 H13-C1-H7-C4=-100.96 H13-C2-C4-H7= 51.11 H13-C1-H7-O5=-101.73 H13-C1-N6-H7= 95.66 H13-N6-H7-C4=-143.26 H13-N6-H7-O5=-137.59 H13-C1-C2-H8= 102.48 H13-C1-N3-H8= -84.57 H13-C2-N3-H8=-127.79 H13-C1-C4-H8= -93.1 H13-C2-H8-C4= 61.51 H13-C2-H8-O5= 62.6 H13-N6-C2-H8= 125.81 H13-N6-N3-H8= 127.14 H13-N6-C4-H8= -48.88 H13-N6-O5-H8= -62.72 H13-C1-C2-O9= -77.53 H13-C1-N3-O9= -83.88 H13-C2-O9-N3= 129.35 H13-N6-C2-O9= -45.06 H13-N6-N3-O9= -46.22 H13-C1-O9-H8= 104.29 H13-C2-O9-H8= 129.47 H13-C10-C1-C2= -61.01 H13-C10-C1-N3= -25.2 H13-C10-C2-N3= 58.21 H13-C10-C1-C4= 20.77 H13-C10-C2-C4= 75.05 H13-C10-C1-N6= 54.34 H13-C10-N6-C2= -92.36 H13-C10-N6-N3= -76.77 H13-C10-N6-C4= -59.72 H13-C10-N6-O5= -37.29 H13-C10-C1-H7= 76.65 H13-C10-H7-C4= -67.49 H13-C10-H7-O5= -57.71 H13-C10-N6-H7= 106.57 H13-C10-C2-H8= 38.79 H13-C10-C1-O9= -79.46 H13-C10-C2-O9= -96.05 H13-H11-C1-C2= -94.17 H13-H11-C1-N3= -74.47 H13-H11-C2-N3= 18.26 H13-H11-C1-C4= -33.63 H13-H11-C2-C4= 41.92 H13-H11-C1-N6= 24.49 H11-H13-N6-C2= 57.56 H11-H13-N6-N3= 85.06 H11-H13-N6-C4= 113.44 H11-H13-N6-O5= 137.36 H13-H11-C1-H7= 55.26 H11-H13-N6-H7=-101.95 H13-H11-C2-H8= -24.68 H13-H11-C1-O9=-105.37 H13-H11-C2-O9=-129.82 H13-H11-O9-N3= 36.68 O9-H11-H13-N6= -61.55 H13-H11-O9-H8= 27.63 H13-C10-H11-C1= 121.18 H13-C10-H11-C2= 92.6 H13-C10-H11-O9= 87.37 H13-H12-C1-C2= -34.96 H13-H12-C1-N3= 25.71 H12-H13-C2-N3=-114.35 H13-H12-C1-C4= 71.57 H12-H13-C2-C4= -88.4 H13-H12-C1-N6= 89.15 H12-H13-N6-C2= 113.86 H12-H13-N6-N3= 141.36 H12-H13-N6-C4= 169.74 H12-H13-N6-O5=-166.33 H13-H12-C1-H7= 105.36 H7-H12-H13-C2= 57.2 H13-H12-H7-C4= -30.87 H13-H12-H7-O5= -17.59 H12-H13-N6-H7= -45.64 H12-H13-C2-H8=-135.9 H13-H12-C1-O9= -56.85 H12-H13-C2-O9= 106.43 H13-C10-H12-C1=-121.62 H13-C10-H12-N6= -92.6 H13-C10-H12-H7= -91.91 H13-H12-H11-C1= 75.25 H13-H12-H11-C2= 64.51 H11-H12-H13-N6=-107.16 H13-H12-H11-O9= 66.9 H13-C10-H12-H11= 118.12 H14-C1-C2-N3=-112.47 H14-C1-C2-C4=-112.83 H14-C1-N3-C4= -99.2 H14-C2-N3-C4= -30.61 H14-C1-N3-O5= -97.81 H14-C2-N3-O5= -28.8 H14-C1-C4-O5= -71.92 H14-C2-C4-O5= 145.96 H14-N3-C4-O5= 157.35 H14-C1-N6-C2= 113.56 H14-C1-N6-N3= 111.11 N6-H14-C2-N3= 36.86 H14-C1-N6-C4= 107.2 C4-N6-H14-C2= -41.98 H14-N6-C4-N3= 37.91 H14-C1-N6-O5= 103.78 O5-N6-H14-C2= -62.77 H14-N6-O5-N3= 50.59 H14-N6-C4-O5=-142.52 H7-H14-C2-N3= 35.81 H14-C1-H7-C4= 118.66 H14-C2-C4-H7= -24.39 H14-H7-C4-N3= 18.06 H14-C1-H7-O5= 117.89 O5-H7-H14-C2= -32.93 H14-H7-O5-N3= 21.78 H14-H7-C4-O5=-156.02 H14-C1-N6-H7= -51.92 H7-N6-H14-C2=-177.24 H14-N6-H7-C4= 134.8 H14-N6-H7-O5= 140.47 H14-C1-C2-H8=-112.36 H14-C1-N3-H8= 80.74 H14-C2-N3-H8= 149.79 H14-C1-C4-H8= 99.03 H14-C2-H8-C4= -39.64 H14-N3-H8-C4=-133.87 H14-C2-H8-O5= -38.55 H14-N3-H8-O5=-132.48 H8-C2-H14-N6= 52.79 H14-N6-N3-H8=-155.84 H14-N6-C4-H8= 39.82 H14-N6-O5-H8= 51.77 H8-C2-H14-H7= 51.74 H8-N3-H14-H7= 151.6 H14-H7-C4-H8= 14.62 H14-H7-O5-H8= 21.18 H14-C1-C2-O9= 67.62 H14-C1-N3-O9= 81.43 H14-C2-O9-N3=-150.82 H14-O9-N3-C4= -22.33 H14-O9-N3-O5= -18.9 O9-C2-H14-N6=-168.46 H14-N6-N3-O9= 30.79 O9-H14-N6-C4= -46.54 O9-H14-N6-O5= -67.33 O9-C2-H14-H7=-169.51 H7-H14-O9-N3= 25.47 O9-H14-H7-C4= -26.58 O9-H14-H7-O5= -37.4 O9-H14-N6-H7= 178.19 H14-C1-O9-H8=-116.97 H14-C2-O9-H8=-150.69 H14-O9-N3-H8= 158.39 H14-O9-H8-C4= -20.62 H14-O9-H8-O5= -19.49 H8-O9-H14-N6= 32.58 H8-O9-H14-H7= 33.32 H14-C1-C10-C2=-119.07 C10-H14-C2-N3= 114.26 C10-H14-C2-C4= 97.74 C10-H14-N3-C4= 90.3 C10-H14-N3-O5= 99.78 H14-C1-C10-N6= 125.57 C10-H14-N6-C2= -78.63 C10-H14-N6-N3= -98.44 C10-H14-N6-C4=-120.61 C10-H14-N6-O5=-141.4 H14-C1-C10-H7= 103.26 C10-H14-H7-C4= -94.78 C10-H14-H7-O5=-105.61 C10-H14-N6-H7= 104.12 C10-H14-C2-H8= 130.19 C10-H14-N3-H8=-128.34 C10-H14-C2-O9= -91.06 C10-H14-O9-N3= 96.19 C10-H14-O9-H8= 104.04 H14-C1-H11-C2=-107.7 H11-H14-C2-N3= 141.41 H11-H14-C2-C4= 124.89 H11-H14-N3-C4= 114.62 H11-H14-N3-O5= 124.1 H11-H14-N6-C2= -68.95 H11-H14-N6-N3= -88.75 H11-H14-N6-C4=-110.92 H11-H14-N6-O5=-131.72 H11-H14-H7-C4= -94.67 H11-H14-H7-O5=-105.49 H11-H14-N6-H7= 113.81 H11-H14-C2-H8= 157.34 H11-H14-N3-H8=-104.02 H14-C1-H11-O9= -96.5 H11-H14-C2-O9= -63.91 H11-H14-O9-N3= 121.82 H11-H14-O9-H8= 129.67 H14-C1-C10-H11= -60.06 H11-C10-H14-C2= 87.56 H11-C10-H14-N3= 110.1 H11-C10-H14-N6= 157.53 H11-C10-H14-H7= 179.75 H11-C10-H14-O9= 63.21 H12-H14-C2-N3= 107.05 H12-H14-C2-C4= 90.53 H12-H14-N3-C4= 73.84 H12-H14-N3-O5= 83.32 H14-C1-H12-N6= 112.33 H12-H14-N6-C2=-105.36 H12-H14-N6-N3=-125.16 H12-H14-N6-C4=-147.33 H12-H14-N6-O5=-168.13 H14-C1-H12-H7= 96.12 H12-H14-H7-C4=-120.55 H12-H14-H7-O5=-131.37 H12-H14-N6-H7= 77.4 H12-H14-C2-H8= 122.99 H12-H14-N3-H8=-144.8 H12-H14-C2-O9= -98.26 H12-H14-O9-N3= 99.61 H12-H14-O9-H8= 107.47 H14-C1-C10-H12= 59.59 H12-C10-H14-C2=-163.42 H12-C10-H14-N3=-140.87 H12-C10-H14-N6= -93.45 H12-C10-H14-H7= -71.23 H12-C10-H14-O9= 172.24 H14-C1-H11-H12= 91.9 H12-H11-H14-C2=-122.71 H12-H11-H14-N3=-107.56 H12-H11-H14-N6= -59.72 H12-H11-H14-H7= -38.54 H12-H11-H14-O9=-145.98H14-C10-H12-H11= -95.81 H14-C1-H13-C2=-125.55 H14-C1-H13-N6= 131.79 H13-N6-H14-C2= 70.46 H13-C2-H14-H7= -69.25 H13-N6-H14-O9= 65.9 H14-C1-C10-H13= 179.92 H13-C10-H14-C2= -37.64 H13-C10-H14-N3= -15.09 H13-C10-H14-N6= 32.33 H13-C10-H14-H7= 54.55 H13-C10-H14-O9= -61.98 H14-C1-H11-H13= 158.12 H13-H11-H14-C2= -65.28 H13-H11-H14-N3= -50.14 H13-H11-H14-N6= -2.29 H13-H11-H14-H7= 18.88 H13-H11-H14-O9= -88.56H14-C10-H13-H11= 120.55 H14-C1-H12-H13=-158.52 H13-H12-H14-C2= -3.06 H13-H12-H14-N3= 21.27 H13-H12-H14-N6= 59.86 H13-H12-H14-H7= 83.01 H13-H12-H14-O9= -26.62 H14-C10-H13-H12=-121.49H14-H11-H12-H13= 103.25 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.544916 0.000000 3 N 2.339280 1.380527 0.000000 4 C 2.373816 2.335792 1.416615 0.000000 5 O 3.548771 3.489748 2.338356 1.209529 0.000000 6 N 1.462312 2.328694 2.219913 1.371894 2.329323 7 H 2.204443 3.312901 3.176083 2.072247 2.642729 8 H 3.315636 2.117872 1.003898 2.128523 2.660335 9 O 2.464588 1.207069 2.319195 3.499580 4.603757 10 C 1.534308 2.557874 3.489604 3.528394 4.626343 11 H 2.161209 2.793858 3.989863 4.335035 5.494217 12 H 2.173750 3.503854 4.328993 4.077404 5.073776 13 H 2.177720 2.822572 3.497293 3.520496 4.501378 14 H 1.105014 2.149347 3.026203 3.073094 4.189768 6 7 8 9 10 6 N 0.000000 7 H 1.004774 0.000000 8 H 3.176423 4.090471 0.000000 9 O 3.507419 4.469264 2.683219 0.000000 10 C 2.522927 2.952010 4.393022 3.086762 0.000000 11 H 3.441061 3.957737 4.800921 2.881249 1.088152 12 H 2.846555 2.907784 5.285253 4.103162 1.089039 13 H 2.768167 3.204330 4.298162 3.364444 1.089380 14 H 2.125413 2.641284 3.950139 2.812618 2.172083 11 12 13 14 11 H 0.000000 12 H 1.763890 0.000000 13 H 1.767850 1.765883 0.000000 14 H 2.497164 2.511941 3.084343 0.000000 Interatomic angles: C1-C2-N3=106.0538 C1-C2-C4= 72.1882 C1-N3-C4= 73.8454 C2-N3-C4=113.2387 C1-N3-O5= 98.6938 C2-N3-O5=138.0875 C1-C4-O5=163.1484 C2-C4-O5=158.5612 N3-C4-O5=125.6676 C2-C1-N6=101.4597 C1-N6-N3= 75.7863 C2-N3-N6= 76.6903 C1-N6-C4=113.7285 C2-N6-C4= 73.1791 N3-C4-N6=105.506 C1-N6-O5=137.5879 C2-N6-O5= 97.0408 N3-N6-O5= 61.8074 O5-C4-N6=128.8263 C2-C1-H7=123.1932 N3-C1-H7= 88.6427 C1-H7-C4= 67.3475 C2-C4-H7= 97.2708 N3-C4-H7=130.1606 C1-H7-O5= 93.6916 N3-O5-H7= 78.9709 O5-C4-H7=104.1664 C1-N6-H7=125.6245 C2-N6-H7=166.1172 N3-N6-H7=158.4756 C4-N6-H7=120.58 O5-N6-H7= 96.7318 C1-C2-H8=129.035 C1-N3-H8=163.9358 C2-N3-H8=124.5436 C1-C4-H8= 94.6989 C2-H8-C4= 66.7424 C4-N3-H8=122.2084 C2-H8-O5= 93.1315 O5-N3-H8= 97.3628 O5-C4-H8=102.151 N6-C2-H8= 91.0542 N6-N3-H8=158.7413 N6-C4-H8=129.0201 N6-O5-H8= 78.7707 H7-C4-H8=153.6802 H7-O5-H8=100.9484 C1-C2-O9=126.7285 C1-N3-O9= 63.8815 N3-C2-O9=127.2172 C4-C1-O9= 92.6346 C4-C2-O9=161.0754 C4-N3-O9=137.721 O5-N3-O9=162.5669 N6-C1-O9=124.5655 N6-C2-O9=164.6853 N6-N3-O9=101.1734 H7-C1-O9=146.3045 C1-O9-H8= 80.0715 H8-C2-O9=104.2353 H8-N3-O9=100.0575 C4-H8-O9= 92.5931 O5-H8-O9=118.9823 C2-C1-C10=112.3384 N3-C1-C10=127.3101 N3-C2-C10=121.8685 C4-C1-C10=127.7586 C4-C2-C10= 92.1626 N6-C1-C10=114.6665 C2-N6-C10= 63.4874 N3-N6-C10= 94.5273 C4-N6-C10=127.3773 O5-N6-C10=144.8668 H7-C1-C10=102.8175 C2-C10-H7= 73.5291 C4-H7-C10= 87.3812 O5-H7-C10=111.4458 H7-N6-C10=105.3212 H8-C2-C10=139.7607 O9-C1-C10= 98.3617 O9-C2-C10=104.33 C2-C1-H11= 96.4318 N3-C1-H11=124.8364 N3-C2-H11=143.5821 C4-C1-H11=145.8033 C4-C2-H11=115.073 N6-C1-H11=142.7562 N6-C2-H11= 83.8786 H7-C1-H11=130.0666 H8-C2-H11=155.3751 O9-C1-H11= 76.7403 O9-C2-H11= 81.8081 N3-O9-H11= 99.6434 H8-O9-H11=119.2181 C1-C10-H11=109.8285 C2-C10-H11= 90.8116 N6-C10-H11=141.4102 H7-C10-H11=153.8169 O9-H11-C10= 90.3877 C2-C1-H12=140.2646 N3-C1-H12=147.1396 C4-C1-H12=127.3777 N6-C1-H12=101.2414 C2-N6-H12= 84.5954 N3-N6-H12=116.8559 C4-N6-H12=148.232 O5-N6-H12=157.0851 H7-C1-H12= 83.2314 C4-H7-H12=108.7603 O5-H7-H12=132.1011 H7-N6-H12= 83.4024 O9-C1-H12=124.2902 C1-C10-H12=110.7701 C2-C10-H12=144.7242 N6-C10-H12= 95.7622 H7-H12-C10= 81.5849 C1-H11-H12= 66.3625 C2-H11-H12= 97.9316 N6-H12-H11= 93.5781 H7-H12-H11=113.5414 O9-H11-H12=122.2444 H11-C10-H12=108.2246 C2-C1-H13= 97.1514 N3-C1-H13=101.4144 N3-C2-H13=107.6142 C4-C1-H13=101.2465 C4-C2-H13= 85.5244 N6-C1-H13= 97.0521 C2-N6-H13= 66.6075 N3-N6-H13= 88.3228 C4-N6-H13=112.031 O5-N6-H13=123.7998 H7-C1-H13= 93.9757 H7-N6-H13=106.6666 H8-C2-H13=120.2441 O9-C1-H13= 92.6848 O9-C2-H13=106.1517 C1-C10-H13=111.0667 C2-C10-H13= 92.4419 N6-C10-H13= 91.1554 H7-C10-H13= 93.2677 C1-H11-H13= 66.4455 C2-H11-H13= 72.5391 N6-H13-H11= 96.1754 O9-H11-H13= 89.3959 H11-C10-H13=108.556 C1-H12-H13= 66.1757 C2-H13-H12= 96.866 N6-H13-H12= 74.1009 H7-H12-H13= 82.6948 H12-C10-H13=108.3143 H11-H12-H13= 60.1111 C2-C1-H14=107.2392 N3-C1-H14=118.4718 N3-C2-H14=116.332 C4-C1-H14=119.5564 C4-C2-H14= 86.3929 N6-C1-H14=110.9964 C2-H14-N6= 66.013 N3-N6-H14= 88.2542 C4-N6-H14=121.4699 O5-N6-H14=140.2347 H7-C1-H14=100.5948 C2-H14-H7= 86.8659 C4-H7-H14= 80.3942 O5-H7-H14=104.9173 H7-N6-H14=109.8377 H8-C2-H14=135.5452 O9-C1-H14= 96.4891 O9-C2-H14=110.7 N3-O9-H14= 71.537 N6-H14-O9= 89.3952 H7-H14-O9=110.0223 H8-O9-H14= 91.8722 C10-C1-H14=109.6954 C2-H14-C10= 72.5824 N6-H14-C10= 71.8893 H7-H14-C10= 74.9471 O9-H14-C10= 75.2994 H11-C1-H14= 94.1295 C2-H14-H11= 73.4939 N6-H14-H11= 95.8813 H7-H14-H11=100.71 O9-H14-H11= 65.4112 H11-C10-H14= 94.0493 H12-C1-H14= 94.3407 C2-H14-H12= 97.1684 N6-H14-H12= 75.218 H7-H14-H12= 68.6497 O9-H14-H12=100.666 H12-C10-H14= 94.9218 H12-H11-H14= 69.8319 H13-C1-H14=137.5223 H13-C2-H14= 75.3269 H13-N6-H14= 76.9002 H13-C10-H14=139.6848 H13-H11-H14= 90.9867 H13-H12-H14= 90.5488 Dihedral angles: C4-N3-C2-C1= -0.65 O5-N3-C2-C1= -0.68 O5-C4-C2-C1= 179.45 O5-C4-N3-C1= 179.62 O5-C4-N3-C2=-179.95 N6-C1-C2-N3= 1.03 C4-N6-C1-C2= -1.16 N3-C4-N6-C1= 0.82 N6-C4-N3-C2= -0.06 O5-N6-C1-C2= -1.58 O5-N6-N3-C1= 179.27 O5-N6-N3-C2= 179.99 O5-C4-N6-C1=-179.29 O5-C4-N6-C2= 179.92 N6-C4-O5-N3=-179.87 H7-C1-C2-N3= 0.23 C4-H7-C1-C2= 0.18 N3-C4-H7-C1= -0.66 H7-C4-N3-C2= 1.02 O5-H7-C1-C2= 0.11 H7-C1-N3-O5= -0.27 H7-O5-N3-C2= 0.66 O5-C4-H7-C1=-179.84 H7-C4-O5-N3= 179.23 H7-N6-C1-C2=-178.18 H7-N6-N3-C1= 174.55 H7-N6-N3-C2= 175.26 H7-N6-C4-C1= 177.19 H7-N6-C4-C2= 177.97 H7-N6-C4-N3= 178.01 H7-N6-O5-N3= 178.25 H7-N6-C4-O5= -2.1 H8-N3-C2-C1=-179.55 C4-H8-C2-C1= -0.17 H8-N3-C4-C1= 179.36 H8-N3-C4-C2= 178.94 O5-H8-C2-C1= -0.11 O5-C4-H8-C2= 179.85 H8-N3-C4-O5= -1.02 H8-C2-C1-N6= 0.81 H8-N3-N6-C1= 178.15 H8-N3-N6-C2= 177.43 H8-C4-N6-C1= 1.4 N6-C4-H8-C2= -0.7 H8-N3-C4-N6= 178.87 H8-O5-N6-C1= 1.4 H8-C2-N6-O5= -0.45 H8-N3-N6-O5= -2.58 H8-C4-N6-O5=-179.31 H8-C2-C1-H7= 0. H8-N3-C1-H7=-178.48 H8-C4-H7-C1= -0.62 H7-C4-H8-C2= 0.62 H8-N3-C4-H7= 179.96 H8-O5-H7-C1= -0.13 H7-O5-H8-C2= 0.13 H8-N3-O5-H7= 179.73 H8-C4-H7-O5= 179.22 H8-C2-N6-H7=-173.19 H8-N3-N6-H7= -7.31 H8-C4-N6-H7= 178.59 H8-O5-N6-H7= 178.61 O9-C2-N3-C1= 179.75 O9-C2-C4-C1= 178.46 O9-N3-C4-C1= 0.98 O9-C2-N3-C4= 179.11 O9-C2-N3-O5= 179.08 O9-C1-C4-O5=-179.55 O9-C2-C4-O5= -2.1 O9-N3-C4-O5=-179.4 O9-C2-C1-N6=-178.72 O9-N3-N6-C1= 1.11 O9-C2-N3-N6= 179.07 O9-C1-N6-C4= -1.77 O9-C2-N6-C4=-177.22 O9-N3-C4-N6= 0.49 O9-C1-N6-O5= -2.19 O9-C2-N6-O5=-177.19 O9-N3-N6-O5=-179.61 O9-C2-C1-H7=-179.53 O9-N3-C1-H7=-179.7 O9-C1-H7-C4= -0.16 O9-C2-C4-H7= 178.59 O9-N3-C4-H7= 1.58 O9-C1-H7-O5= -0.23 O9-N3-O5-H7= 1.94 O9-C1-N6-H7=-178.79 O9-C2-N6-H7= 10.07 O9-N3-N6-H7= 175.66 O9-C2-N3-H8= 0.2 O9-C1-C4-H8= -0.36 O9-C2-H8-C4= 179.44 O9-N3-H8-C4= 178.9 O5-H8-O9-C1= -0.37 O9-C2-H8-O5= 179.5 O9-N3-H8-O5= 179.33 O9-H8-C4-O5=-179.91 H8-O9-C1-N6= 1.23 O9-H8-C4-N6= -0.46 O9-H8-O5-N6= -0.15 H8-O9-C1-H7= 0.42 O9-H8-C4-H7= 0.87 O9-H8-O5-H7= 0.38 C10-C1-C2-N3= 123.97 C10-C1-C2-C4= 123.59 C10-C1-N3-C4= 104.7 C10-C2-N3-C4= 32.16 C10-C1-N3-O5= 104.86 C10-C2-N3-O5= 32.13 C10-C1-C4-O5= 77.75 C10-C2-C4-O5=-153. C10-C1-N6-C2=-121.32 C10-C1-N6-N3=-121.96 C10-N6-N3-C2= -27.34 C10-C1-N6-C4=-122.48 C10-N6-C4-C2= -35.13 C10-N6-C4-N3= -35.1 C10-C1-N6-O5=-122.91 C10-N6-O5-N3= -52.69 C10-N6-C4-O5= 144.79 H7-C10-C2-N3= -36.99 C10-C1-H7-C4=-127.75 C10-C2-C4-H7= 27.69 C10-H7-C4-N3= -24.31 C10-C1-H7-O5=-127.82 O5-H7-C10-C2= 33.31 C10-H7-O5-N3= -25.71 C10-H7-C4-O5= 156.51 C10-C1-N6-H7= 60.5 C10-N6-H7-C4=-153.25 C10-N6-H7-O5=-152.4 C10-C1-C2-H8= 123.74 C10-C1-N3-H8= -73.35 C10-C2-N3-H8=-146.75 C10-C1-C4-H8=-103.06 C10-C2-H8-C4= 45.4 C10-C2-H8-O5= 45.47 C10-N6-C2-H8= 148.78 C10-N6-N3-H8= 150.09 C10-N6-C4-H8= -34.52 C10-N6-O5-H8= -52.33 H8-C2-C10-H7= -56.34 C10-H7-C4-H8= -24.27 C10-H7-O5-H8= -25.61 C10-C1-C2-O9= -55.79 C10-C1-N3-O9= -74.57 C10-C2-O9-N3= 151.44 C10-N6-C2-O9= -27.96 C10-N6-N3-O9= -26.95 O9-C2-C10-H7= 169.65 C10-C1-O9-H8= 129.07 C10-C2-O9-H8= 151.36 H11-C1-C2-N3= 148.2 H11-C1-C2-C4= 147.82 H11-C1-N3-C4= 139.74 H11-C2-N3-C4= 42.38 H11-C1-N3-O5= 139.9 H11-C2-N3-O5= 42.35 H11-C1-C4-O5= 110.38 H11-C2-C4-O5=-153.68 H11-C1-N6-C2=-117.1 H11-C1-N6-N3=-117.73 H11-C2-N3-N6= 42.34 H11-C1-N6-C4=-118.26 H11-C2-N6-C4=-156.33 H11-C1-N6-O5=-118.68 H11-C2-N6-O5=-156.29 H11-C1-H7-C4=-136.31 H11-C2-C4-H7= 27.01 H11-C1-H7-O5=-136.38 H11-C1-N6-H7= 64.72 H11-C2-N6-H7= 30.97 H11-C1-C2-H8= 147.98 H11-C1-N3-H8= -38.31 H11-C2-N3-H8=-136.53 H11-C1-C4-H8= -70.44 H11-C2-H8-C4= 77.86 H11-C2-H8-O5= 77.93 H11-C1-C2-O9= -31.55 H11-C1-N3-O9= -39.53 H11-C2-O9-N3= 155.72 H11-O9-N3-C4= 22.37 H11-O9-N3-O5= 21.54 H11-O9-N3-N6= 22.67 H11-C1-O9-H8= 147.41 H11-C2-O9-H8= 155.64 H11-O9-N3-H8=-156.24 H11-O9-H8-C4= 26.45 H11-O9-H8-O5= 26.4 H11-C10-C1-C2= 59.44 H11-C10-C1-N3= 95.7 H11-C10-C2-N3= 164.31 H11-C10-C1-C4= 140.23 H11-C10-C2-C4=-178.42 H11-C10-C1-N6= 174.6 H11-C10-N6-C2= 30.21 H11-C10-N6-N3= 47.43 H11-C10-N6-C4= 68.2 H11-C10-N6-O5= 92.12 H11-C10-C1-H7=-166.09 H11-C10-H7-C4= 77.76 H11-C10-H7-O5= 88.71 H11-C10-N6-H7=-140.98 H11-C10-C2-H8= 144.96 H11-C10-C1-O9= 40.29 H11-C10-C2-O9= 10.95 C10-H11-O9-N3= -1.6 O9-H11-C10-N6= -28.62 O9-H11-C10-H7= -56.56 C10-H11-O9-H8= -11.39 H12-C1-C2-N3= 124.75 H12-C1-C2-C4= 124.37 H12-C1-N3-C4= 74.86 H12-C1-N3-O5= 75.02 H12-C1-C4-O5= 42.3 H12-C1-N6-C2=-147.17 H12-C1-N6-N3=-147.81 H12-N6-N3-C2= -25.85 H12-C1-N6-C4=-148.33 H12-N6-C4-C2= -47.54 H12-N6-C4-N3= -47.5 H12-C1-N6-O5=-148.76 H12-N6-O5-N3= -92.77 H12-N6-C4-O5= 132.38 H12-C1-H7-C4=-147.79 H12-H7-C4-C2= -24.8 H12-H7-C4-N3= -25.36 H12-C1-H7-O5=-147.86 H12-H7-O5-N3= -32.39 H12-H7-C4-O5= 155.46 H12-C1-N6-H7= 34.65 H12-N6-H7-C4=-157.78 H12-N6-H7-O5=-156.93 H12-C1-C2-H8= 124.52 H12-C1-N3-H8=-103.19 H12-C1-C4-H8=-138.51 H12-N6-C2-H8= 156.56 H12-N6-N3-H8= 151.58 H12-N6-C4-H8= -46.92 H12-N6-O5-H8= -92.41 H12-H7-C4-H8= -25.32 H12-H7-O5-H8= -32.29 H12-C1-C2-O9= -55.01 H12-C1-N3-O9=-104.41 H12-N6-C2-O9= -20.19 H12-N6-N3-O9= -25.46 H12-C1-O9-H8= 140.37 H12-C10-C1-C2= 178.94 H12-C10-C1-N3=-144.81 H12-C10-C2-N3= -71.52 H12-C10-C1-C4=-100.28 H12-C10-C2-C4= -54.25 H12-C10-C1-N6= -65.91 H12-C10-N6-C2= 159.29 H12-C10-N6-N3= 176.51 H12-C10-N6-C4=-162.72 H12-C10-N6-O5=-138.81 H12-C10-C1-H7= -46.6 H7-H12-C10-C2= 33.91 C10-H12-H7-C4= 2.88 C10-H12-H7-O5= 17.26 H12-C10-N6-H7= -11.9 H12-C10-C2-H8= -90.88 H12-C10-C1-O9= 159.78 H12-C10-C2-O9= 135.12 H12-H11-C1-C2=-159.99 H12-H11-C1-N3=-138.63 H12-H11-C2-N3= -40.08 H12-H11-C1-C4= -97.4 H12-H11-C2-C4= -15.58 H12-H11-C1-N6= -41.39 H12-H11-C2-N6= -1.15 H11-H12-N6-N3= 13.52 H11-H12-N6-C4= 44.06 H11-H12-N6-O5= 94.18 H12-H11-C1-H7= -15.43 H7-H12-H11-C2= -1.25 H11-H12-H7-C4= 19.55 H11-H12-H7-O5= 33.93 H11-H12-N6-H7=-174.13 H12-H11-C2-H8= -80.22 H12-H11-C1-O9=-172.17 H12-H11-C2-O9= 173.39 H12-H11-O9-N3= -19.15 O9-H11-H12-N6= 4.18 O9-H11-H12-H7= 1.98 H12-H11-O9-H8= -28.95 H12-C10-H11-C1=-121.04 H12-C10-H11-C2=-149.8 H11-C10-H12-H7= 153.33 H12-C10-H11-O9=-154.22 H13-C1-C2-N3= 99.76 H13-C1-C2-C4= 99.38 H13-C1-N3-C4= 93.35 H13-C2-N3-C4= 51.69 H13-C1-N3-O5= 93.52 H13-C2-N3-O5= 51.66 H13-C1-C4-O5= 87.18 H13-C2-C4-O5=-131.3 H13-C1-N6-C2= -98.8 H13-C1-N6-N3= -99.44 H13-N6-N3-C2= -49.68 H13-C1-N6-C4= -99.96 H13-N6-C4-C2= -55.27 H13-N6-C4-N3= -55.23 H13-C1-N6-O5=-100.39 H13-N6-O5-N3= -66.5 H13-N6-C4-O5= 124.66 H13-C1-H7-C4=-101.04 H13-C2-C4-H7= 49.39 H13-C1-H7-O5=-101.12 H13-C1-N6-H7= 83.02 H13-N6-H7-C4=-129.18 H13-N6-H7-O5=-128.32 H13-C1-C2-H8= 99.53 H13-C1-N3-H8= -84.7 H13-C2-N3-H8=-127.22 H13-C1-C4-H8= -93.63 H13-C2-H8-C4= 60.74 H13-C2-H8-O5= 60.81 H13-N6-C2-H8= 123.42 H13-N6-N3-H8= 127.75 H13-N6-C4-H8= -54.65 H13-N6-O5-H8= -66.14 H13-C1-C2-O9= -80. H13-C1-N3-O9= -85.91 H13-C2-O9-N3= 127.99 H13-N6-C2-O9= -53.32 H13-N6-N3-O9= -49.29 H13-C1-O9-H8= 101.69 H13-C2-O9-H8= 127.91 H13-C10-C1-C2= -60.65 H13-C10-C1-N3= -24.4 H13-C10-C2-N3= 55.7 H13-C10-C1-C4= 20.14 H13-C10-C2-C4= 72.97 H13-C10-C1-N6= 54.51 H13-C10-N6-C2= -92.18 H13-C10-N6-N3= -74.95 H13-C10-N6-C4= -54.18 H13-C10-N6-O5= -30.27 H13-C10-C1-H7= 73.82 H13-C10-H7-C4= -69.22 H13-C10-H7-O5= -58.27 H13-C10-N6-H7= 96.64 H13-C10-C2-H8= 36.35 H13-C10-C1-O9= -79.8 H13-C10-C2-O9= -97.66 H13-H11-C1-C2= -93.85 H13-H11-C1-N3= -72.5 H13-H11-C2-N3= 14.95 H13-H11-C1-C4= -31.27 H13-H11-C2-C4= 39.45 H13-H11-C1-N6= 24.75 H11-H13-N6-C2= 57.94 H11-H13-N6-N3= 86.58 H11-H13-N6-C4= 116.93 H11-H13-N6-O5= 140.54 H13-H11-C1-H7= 50.71 H11-H13-N6-H7=-109.12 H13-H11-C2-H8= -25.19 H13-H11-C1-O9=-106.03 H13-H11-C2-O9=-131.58 H13-H11-O9-N3= 34.13 O9-H11-H13-N6= -60.89 H13-H11-O9-H8= 24.34 H13-C10-H11-C1= 121.61 H13-C10-H11-C2= 92.85 H13-C10-H11-O9= 88.43 H13-H12-C1-C2= -34.41 H13-H12-C1-N3= 24.78 H12-H13-C2-N3=-116. H13-H12-C1-C4= 68.91 H12-H13-C2-C4= -89.99 H13-H12-C1-N6= 89.37 H12-H13-N6-C2= 114.2 H12-H13-N6-N3= 142.83 H12-H13-N6-C4= 173.19 H12-H13-N6-O5=-163.21 H13-H12-C1-H7= 101.62 H7-H12-H13-C2= 59.51 H13-H12-H7-C4= -33.31 H13-H12-H7-O5= -18.92 H12-H13-N6-H7= -52.86 H12-H13-C2-H8=-137.1 H13-H12-C1-O9= -57.31 H12-H13-C2-O9= 105.18 H13-C10-H12-C1=-122.04 H13-C10-H12-N6= -93.14 H13-C10-H12-H7= -89.16 H13-H12-H11-C1= 75.46 H13-H12-H11-C2= 64.52 H11-H12-H13-N6=-107.13 H13-H12-H11-O9= 67.75H13-C10-H12-H11= 117.51 H14-C1-C2-N3=-115.44 H14-C1-C2-C4=-115.81 H14-C1-N3-C4=-101.75 H14-C2-N3-C4= -30.3 H14-C1-N3-O5=-101.59 H14-C2-N3-O5= -30.33 H14-C1-C4-O5= -80.57 H14-C2-C4-O5= 153.16 H14-C1-N6-C2= 113.68 H14-C1-N6-N3= 113.05 N6-H14-C2-N3= 34.19 H14-C1-N6-C4= 112.53 C4-N6-H14-C2= -37.58 H14-N6-C4-N3= 32.54 H14-C1-N6-O5= 112.1 O5-N6-H14-C2= -57.4 H14-N6-O5-N3= 45.72 H14-N6-C4-O5=-147.58 H7-H14-C2-N3= 36.46 H14-C1-H7-C4= 119.04 H14-C2-C4-H7= -26.15 H14-H7-C4-N3= 20.73 H14-C1-H7-O5= 118.96 O5-H7-H14-C2= -32.79 H14-H7-O5-N3= 21.62 H14-H7-C4-O5=-158.45 H14-C1-N6-H7= -64.49 H7-N6-H14-C2= 173.67 H14-N6-H7-C4= 149.07 H14-N6-H7-O5= 149.93 H14-C1-C2-H8=-115.66 H14-C1-N3-H8= 80.2 H14-C2-N3-H8= 150.79 H14-C1-C4-H8= 98.62 H14-C2-H8-C4= -39.37 H14-C2-H8-O5= -39.3 H8-C2-H14-N6= 49.98 H14-N6-N3-H8=-155.31 H14-N6-C4-H8= 33.12 H14-N6-O5-H8= 46.08 H8-C2-H14-H7= 52.24 H14-H7-C4-H8= 20.76 H14-H7-O5-H8= 21.73 H14-C1-C2-O9= 64.81 H14-C1-N3-O9= 78.98 H14-C2-O9-N3=-151.94 H14-O9-N3-C4= -21.99 H14-O9-N3-O5= -22.82 O9-C2-H14-N6=-170.52 H14-N6-N3-O9= 27.65 O9-H14-N6-C4= -41.38 O9-H14-N6-O5= -61.2 O9-C2-H14-H7=-168.25 H7-H14-O9-N3= 26.09 O9-H14-H7-C4= -28.07 O9-H14-H7-O5= -37.78 O9-H14-N6-H7= 169.87 H14-C1-O9-H8=-119.85 H14-C2-O9-H8=-152.02 H14-O9-N3-H8= 159.4 H14-O9-H8-C4= -20.13 H14-O9-H8-O5= -20.17 H8-O9-H14-N6= 29.71 H8-O9-H14-H7= 33.54 H14-C1-C10-C2=-119.17 C10-H14-C2-N3= 111.66 C10-H14-C2-C4= 95.29 H14-C1-C10-N6= 125.67 C10-H14-N6-C2= -78.51 C10-H14-N6-N3= -96.77 C10-H14-N6-C4=-116.09 C10-H14-N6-O5=-135.92 H14-C1-C10-H7= 106.36 C10-H14-H7-C4= -95.88 C10-H14-H7-O5=-105.59 C10-H14-N6-H7= 95.16 C10-H14-C2-H8= 127.44 C10-H14-C2-O9= -93.05 C10-H14-O9-N3= 93.67 C10-H14-O9-H8= 101.13 H14-C1-H11-C2=-107.89 H11-H14-C2-N3= 138.6 H11-H14-C2-C4= 122.23 H11-H14-N6-C2= -68.99 H11-H14-N6-N3= -87.26 H11-H14-N6-C4=-106.58 H11-H14-N6-O5=-126.4 H11-H14-H7-C4= -95.62 H11-H14-H7-O5=-105.33 H11-H14-N6-H7= 104.67 H11-H14-C2-H8= 154.38 H14-C1-H11-O9= -95.7 H11-H14-C2-O9= -66.11 H11-H14-O9-N3= 119. H11-H14-O9-H8= 126.45 H14-C1-C10-H11= -59.73 H11-C10-H14-C2= 87.99 H11-C10-H14-N6= 157.77 H11-C10-H14-H7= 179.43 H11-C10-H14-O9= 63.51 H12-H14-C2-N3= 104.47 H12-H14-C2-C4= 88.11 H14-C1-H12-N6= 112.42 H12-H14-N6-C2=-104.99 H12-H14-N6-N3=-123.25 H12-H14-N6-C4=-142.57 H12-H14-N6-O5=-162.4 H14-C1-H12-H7= 100.18 H12-H14-H7-C4=-122.03 H12-H14-H7-O5=-131.74 H12-H14-N6-H7= 68.68 H12-H14-C2-H8= 120.26 H12-H14-C2-O9=-100.24 H12-H14-O9-N3= 97.09 H12-H14-O9-H8= 104.54 H14-C1-C10-H12= 59.77 H12-C10-H14-C2=-163.3 H12-C10-H14-N6= -93.52 H12-C10-H14-H7= -71.86 H12-C10-H14-O9= 172.22 H14-C1-H11-H12= 92.13 H12-H11-H14-C2=-122.38 H12-H11-H14-N6= -59.56 H12-H11-H14-H7= -38.93 H12-H11-H14-O9=-146.19H14-C10-H12-H11= -95.91 H14-C1-H13-C2=-125.4 H14-C1-H13-N6= 132.05 H13-N6-H14-C2= 70.42 H13-C2-H14-H7= -66.22 H13-N6-H14-O9= 66.63 H14-C1-C10-H13=-179.82 H13-C10-H14-C2= -37.22 H13-C10-H14-N6= 32.56 H13-C10-H14-H7= 54.22 H13-C10-H14-O9= -61.7 H14-C1-H11-H13= 158.26 H13-H11-H14-C2= -65. H13-H11-H14-N6= -2.18 H13-H11-H14-H7= 18.45 H13-H11-H14-O9= -88.81H14-C10-H13-H11= 120.71 H14-C1-H12-H13=-158.2 H13-H12-H14-C2= -2.78 H13-H12-H14-N6= 60.03 H13-H12-H14-H7= 81.01 H13-H12-H14-O9= -26.48H14-C10-H13-H12=-121.99 H14-H11-H12-H13= 103.49 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.546546 0.000000 3 N 2.339027 1.377230 0.000000 4 C 2.376907 2.336439 1.418059 0.000000 5 O 3.554543 3.490366 2.340157 1.212695 0.000000 6 N 1.464406 2.324181 2.213824 1.371960 2.339034 7 H 2.228942 3.337496 3.199330 2.094121 2.658325 8 H 3.311479 2.111239 1.000041 2.125190 2.656300 9 O 2.463212 1.204366 2.313683 3.497430 4.600438 10 C 1.540372 2.559461 3.449189 3.468481 4.535374 11 H 2.163763 2.801048 3.956992 4.284878 5.414305 12 H 2.170428 3.495143 4.287625 4.020419 4.988807 13 H 2.180129 2.820362 3.427634 3.414691 4.335883 14 H 1.107085 2.156498 3.066133 3.135932 4.280057 6 7 8 9 10 6 N 0.000000 7 H 1.064356 0.000000 8 H 3.166469 4.107158 0.000000 9 O 3.500212 4.489834 2.675454 0.000000 10 C 2.535518 2.847570 4.343426 3.114914 0.000000 11 H 3.445876 3.875591 4.759218 2.922698 1.078528 12 H 2.856380 2.797275 5.233929 4.112973 1.075960 13 H 2.784204 3.023585 4.214718 3.404780 1.079041 14 H 2.128555 2.765112 3.988648 2.790886 2.179351 11 12 13 14 11 H 0.000000 12 H 1.740410 0.000000 13 H 1.748932 1.745177 0.000000 14 H 2.501572 2.514858 3.085094 0.000000 Interatomic angles: C1-C2-N3=106.1161 C1-C2-C4= 72.2678 C1-N3-C4= 73.9664 C2-N3-C4=113.4007 C1-N3-O5= 98.8667 C2-N3-O5=138.2576 C1-C4-O5=163.0488 C2-C4-O5=157.9712 N3-C4-O5=125.4504 C2-C1-N6=101.0161 C1-N6-N3= 75.9466 C2-N3-N6= 76.7662 C1-N6-C4=113.8218 C2-N6-C4= 73.37 N3-C4-N6=105.0118 C1-N6-O5=137.1106 C2-N6-O5= 96.9188 N3-N6-O5= 61.7885 O5-C4-N6=129.5357 C2-C1-H7=123.2379 N3-C1-H7= 88.8816 C1-H7-C4= 66.6246 C2-C4-H7= 97.6023 N3-C4-H7=130.2757 C1-H7-O5= 92.9017 N3-O5-H7= 79.3127 O5-C4-H7=103.7906 C1-N6-H7=122.8477 C2-N6-H7=158.5304 N3-N6-H7=153.0776 C4-N6-H7=117.9804 O5-N6-H7= 95.3328 C1-C2-H8=129.0807 C1-N3-H8=163.9002 C2-N3-H8=124.507 C1-C4-H8= 94.5405 C2-H8-C4= 66.9406 C4-N3-H8=122.0592 C2-H8-O5= 93.4215 O5-N3-H8= 97.1123 O5-C4-H8=101.9682 N6-C2-H8= 90.9773 N6-N3-H8=158.7021 N6-C4-H8=128.4713 N6-O5-H8= 78.3914 H7-C4-H8=153.5191 H7-O5-H8=101.2125 C1-C2-O9=126.6776 C1-N3-O9= 63.9291 N3-C2-O9=127.204 C4-C1-O9= 92.5203 C4-C2-O9=161.0416 C4-N3-O9=137.8901 O5-N3-O9=162.6234 N6-C1-O9=124.0518 N6-C2-O9=164.6714 N6-N3-O9=101.2432 H7-C1-O9=146.1832 C1-O9-H8= 80.1288 H8-C2-O9=104.2318 H8-N3-O9=100.016 C4-H8-O9= 92.8102 O5-H8-O9=119.273 C2-C1-C10=112.0192 N3-C1-C10=124.2267 N3-C2-C10=119.2924 C4-C1-C10=123.1843 C4-C2-C10= 90.0985 N6-C1-C10=115.07 C2-N6-C10= 63.3862 N3-N6-C10= 92.8952 C4-N6-C10=122.3157 O5-N6-C10=136.9637 H7-C1-C10= 96.4192 C2-C10-H7= 76.0233 C4-H7-C10= 87.7721 O5-H7-C10=110.8734 H7-N6-C10= 95.8161 H8-C2-C10=136.6377 O9-C1-C10= 99.577 O9-C2-C10=106.0196 C2-C1-H11= 96.6255 N3-C1-H11=122.9455 N3-C2-H11=140.0559 C4-C1-H11=141.3091 C4-C2-H11=112.7202 N6-C1-H11=142.7984 N6-C2-H11= 83.9441 H7-C1-H11=123.8302 H8-C2-H11=151.0251 O9-C1-H11= 78.0502 O9-C2-H11= 83.5818 N3-O9-H11= 97.4881 H8-O9-H11=116.3847 C1-C10-H11=110.1741 C2-C10-H11= 91.368 N6-C10-H11=141.5287 H7-C10-H11=159.3657 O9-H11-C10= 89.9755 C2-C1-H12=139.6132 N3-C1-H12=143.8818 C4-C1-H12=124.2259 N6-C1-H12=101.8343 C2-N6-H12= 84.1873 N3-N6-H12=114.8947 C4-N6-H12=141.3682 O5-N6-H12=147.4086 H7-C1-H12= 78.9516 C4-H7-H12=109.7228 O5-H7-H12=132.2356 N6-H7-H12= 82.2916 O9-C1-H12=125.0356 C1-C10-H12=110.8597 C2-C10-H12=144.9239 N6-C10-H12= 96.0214 H7-H12-C10= 81.6536 C1-H11-H12= 66.5258 C2-H11-H12= 97.9062 N6-H12-H11= 93.9571 H7-H12-H11=115.3347 O9-H11-H12=121.6969 H11-C10-H12=107.7643 C2-C1-H13= 96.8962 N3-C1-H13= 98.5977 N3-C2-H13=104.1375 C4-C1-H13= 96.9689 C4-C2-H13= 82.3551 N6-C1-H13= 97.6893 C2-N6-H13= 66.3137 N3-N6-H13= 85.794 C4-N6-H13=105.379 O5-N6-H13=115.3526 H7-C1-H13= 86.5841 H7-N6-H13= 92.4893 H8-C2-H13=116.7064 O9-C1-H13= 94.1228 O9-C2-H13=108.7847 C1-C10-H13=111.4545 C2-C10-H13= 92.4827 N6-C10-H13= 91.6611 H7-C10-H13= 88.7793 C1-H11-H13= 66.7497 C2-H11-H13= 72.4756 N6-H13-H11= 96.2694 O9-H11-H13= 89.953 H11-C10-H13=108.3097 C1-H12-H13= 66.6427 C2-H13-H12= 97.0953 N6-H13-H12= 74.2456 H7-H12-H13= 79.8038 H12-C10-H13=108.1579 H11-H12-H13= 60.233 C2-C1-H14=107.5585 N3-C1-H14=121.4801 N3-C2-H14=118.7154 C4-C1-H14=124.2075 C4-C2-H14= 88.4342 N6-C1-H14=110.9742 C2-H14-N6= 65.6895 N3-N6-H14= 89.814 C4-N6-H14=125.8551 O5-N6-H14=146.6423 H7-C1-H14=107.1104 C2-H14-H7= 84.4305 C4-H7-H14= 79.0637 O5-H7-H14=104.2002 H7-N6-H14=115.943 H8-C2-H14=138.3264 O9-C1-H14= 95.2178 O9-C2-H14=108.9641 N3-O9-H14= 73.1615 N6-H14-O9= 89.6706 H7-H14-O9=107.8216 H8-O9-H14= 93.6943 C10-C1-H14=109.7263 C2-H14-C10= 72.3547 N6-H14-C10= 72.1007 H7-H14-C10= 69.1649 O9-H14-C10= 76.5187 H11-C1-H14= 94.1937 C2-H14-H11= 73.5102 N6-H14-H11= 95.8501 H7-H14-H11= 94.6291 O9-H14-H11= 66.7819 H11-C10-H14= 94.2095 H12-C1-H14= 94.6324 C2-H14-H12= 96.57 N6-H14-H12= 75.4128 H7-H14-H12= 63.7758 O9-H14-H12=101.5183 H12-C10-H14= 95.1044 H12-H11-H14= 70.1104 H13-C1-H14=137.1539 H13-C2-H14= 75.2983 H13-N6-H14= 76.511 H13-C10-H14=140.0196 H13-H11-H14= 91.3175 H13-H12-H14= 90.9638 Dihedral angles: C4-N3-C2-C1= -0.47 O5-N3-C2-C1= -3.45 O5-C4-C2-C1=-170.18 O5-C4-N3-C1=-175.59 O5-C4-N3-C2=-175.28 N6-C1-C2-N3= -4.1 C4-N6-C1-C2= 7.77 N3-C4-N6-C1= -8.24 N6-C4-N3-C2= 5.21 O5-N6-C1-C2= 12.29 O5-N6-N3-C1=-172.47 O5-N6-N3-C2=-175.33 O5-C4-N6-C1= 172.28 O5-C4-N6-C2= 177.56 N6-C4-O5-N3= 179.39 H7-C1-C2-N3= 4.73 C4-H7-C1-C2= -5.16 N3-C4-H7-C1= 5.38 H7-C4-N3-C2= -4.59 O5-H7-C1-C2= -4.09 H7-C1-N3-O5= 1.63 H7-O5-N3-C2= 0.83 O5-C4-H7-C1= 177.59 H7-C4-O5-N3=-172.7 H7-N6-C1-C2= 161.34 H7-N6-N3-C1=-137.9 H7-N6-N3-C2=-140.76 H7-N6-C4-C1=-154.95 H7-N6-C4-C2=-160.24 H7-N6-C4-N3=-163.19 H7-N6-O5-N3=-165.05 H7-N6-C4-O5= 17.32 H8-N3-C2-C1=-178.4 C4-H8-C2-C1= 0.61 H8-N3-C4-C1= 178.3 H8-N3-C4-C2= 177.99 O5-H8-C2-C1= -0.99 O5-C4-H8-C2=-176.44 H8-N3-C4-O5= 2.71 H8-C2-C1-N6= -4.9 H8-N3-N6-C1= 179.71 H8-N3-N6-C2=-177.43 H8-C4-N6-C1= -9.87 N6-C4-H8-C2= 5.25 H8-N3-C4-N6=-176.8 H8-O5-N6-C1= -11.78 H8-C2-N6-O5= 4.59 H8-N3-N6-O5= 7.25 H8-C4-N6-O5= 177.86 H8-C2-C1-H7= 3.92 H8-N3-C1-H7=-171.29 H8-C4-H7-C1= 11.28 H7-C4-H8-C2= -10.03 H8-N3-C4-H7= 173.4 H8-O5-H7-C1= 2.72 H7-O5-H8-C2= -1.54 H8-N3-O5-H7= 176.64 H8-C4-H7-O5=-166.31 H8-C2-N6-H7= 128.95 H8-N3-N6-H7= 41.81 H8-C4-N6-H7=-164.82 H8-O5-N6-H7=-166.06 O9-C2-N3-C1= 179.47 O9-C2-C4-C1= 178.03 O9-N3-C4-C1= 0.92 O9-C2-N3-C4= 179. O9-C2-N3-O5= 176.01 O9-C1-C4-O5= 167.01 O9-C2-C4-O5= 7.85 O9-N3-C4-O5=-174.67 O9-C2-C1-N6= 176.43 O9-N3-N6-C1= -3.79 O9-C2-N3-N6=-177.8 O9-C1-N6-C4= 9.46 O9-C2-N6-C4= 176.52 O9-N3-C4-N6= 5.82 O9-C1-N6-O5= 13.98 O9-C2-N6-O5= 177.5 O9-N3-N6-O5=-176.26 O9-C2-C1-H7=-174.75 O9-N3-C1-H7=-175.8 O9-C1-H7-C4= -8.86 O9-C2-C4-H7= 174.03 O9-N3-C4-H7= -3.97 O9-C1-H7-O5= -7.79 O9-N3-O5-H7= 6.37 O9-C1-N6-H7= 163.03 O9-C2-N6-H7= -58.14 O9-N3-N6-H7=-141.69 O9-C2-N3-H8= 1.07 O9-C1-C4-H8= 0.1 O9-C2-H8-C4= 179.5 O9-N3-H8-C4= 178.21 O5-H8-O9-C1= -1.85 O9-C2-H8-O5= 177.91 O9-N3-H8-O5= 177.06 O9-H8-C4-O5=-176.22 H8-O9-C1-N6= -5.06 O9-H8-C4-N6= 5.47 O9-H8-O5-N6= 5.12 H8-O9-C1-H7= 7.08 O9-H8-C4-H7= -9.81 O9-H8-O5-H7= -0.5 C10-C1-C2-N3= 118.88 C10-C1-C2-C4= 118.61 C10-C1-N3-C4= 100.51 C10-C2-N3-C4= 33.6 C10-C1-N3-O5= 98.63 C10-C2-N3-O5= 30.61 C10-C1-C4-O5= 63.85 C10-C2-C4-O5=-140.85 C10-C1-N6-C2=-120.85 C10-C1-N6-N3=-118.32 C10-N6-N3-C2= -31.87 C10-C1-N6-C4=-113.08 C10-N6-C4-C2= -42.09 C10-N6-C4-N3= -45.04 C10-C1-N6-O5=-108.55 C10-N6-O5-N3= -60.62 C10-N6-C4-O5= 135.48 H7-C10-C2-N3= -36.7 C10-C1-H7-C4=-126.82 C10-C2-C4-H7= 25.33 C10-H7-C4-N3= -20.13 C10-C1-H7-O5=-125.74 O5-H7-C10-C2= 33.86 C10-H7-O5-N3= -26.4 C10-H7-C4-O5= 152.08 C10-C1-N6-H7= 40.5 C10-N6-H7-C4=-131.5 C10-N6-H7-O5=-138.37 C10-C1-C2-H8= 118.08 C10-C1-N3-H8= -74.28 C10-C2-N3-H8=-144.33 C10-C1-C4-H8=-103.07 C10-C2-H8-C4= 46.41 C10-C2-H8-O5= 44.82 C10-N6-C2-H8= 144.3 C10-N6-N3-H8= 150.7 C10-N6-C4-H8= -46.67 C10-N6-O5-H8= -61.63 H8-C2-C10-H7= -56.06 C10-H7-C4-H8= -14.23 C10-H7-O5-H8= -25.12 C10-C1-C2-O9= -60.59 C10-C1-N3-O9= -78.8 C10-C2-O9-N3= 148.99 C10-N6-C2-O9= -42.79 C10-N6-N3-O9= -32.8 O9-C2-C10-H7= 171.37 C10-C1-O9-H8= 124.19 C10-C2-O9-H8= 148.56 H11-C1-C2-N3= 142.99 H11-C1-C2-C4= 142.72 H11-C1-N3-C4= 134.12 H11-C2-N3-C4= 45.54 H11-C1-N3-O5= 132.24 H11-C2-N3-O5= 42.55 H11-C1-C4-O5= 93.07 H11-C2-C4-O5=-139.92 H11-C1-N6-C2=-116.8 H11-C1-N6-N3=-114.28 H11-C2-N3-N6= 48.74 H11-C1-N6-C4=-109.03 H11-C2-N6-C4=-147.8 H11-C1-N6-O5=-104.5 H11-C2-N6-O5=-146.82 H11-C1-H7-C4=-132.41 H11-C2-C4-H7= 26.26 H11-C1-H7-O5=-131.34 H11-C1-N6-H7= 44.54 H11-C2-N6-H7= -22.46 H11-C1-C2-H8= 142.19 H11-C1-N3-H8= -40.68 H11-C2-N3-H8=-132.4 H11-C1-C4-H8= -73.85 H11-C2-H8-C4= 76.8 H11-C2-H8-O5= 75.2 H11-C1-C2-O9= -36.48 H11-C1-N3-O9= -45.19 H11-C2-O9-N3= 152.04 H11-O9-N3-C4= 25.41 H11-O9-N3-O5= 17.86 H11-O9-N3-N6= 28.96 H11-C1-O9-H8= 142.04 H11-C2-O9-H8= 151.61 H11-O9-N3-H8=-152.33 H11-O9-H8-C4= 29.91 H11-O9-H8-O5= 27.98 H11-C10-C1-C2= 60.14 H11-C10-C1-N3= 96.94 H11-C10-C2-N3= 159.82 H11-C10-C1-C4= 139.29 H11-C10-C2-C4= 177.77 H11-C10-C1-N6= 174.77 H11-C10-N6-C2= 30.93 H11-C10-N6-N3= 50.85 H11-C10-N6-C4= 76.85 H11-C10-N6-O5= 101.11 H11-C10-C1-H7=-170.04 H11-C10-H7-C4= 74.79 H11-C10-H7-O5= 87.62 H11-C10-N6-H7=-154.65 H11-C10-C2-H8= 140.46 H11-C10-C1-O9= 39.87 H11-C10-C2-O9= 7.89 C10-H11-O9-N3= -5.99 O9-H11-C10-N6= -27.79 O9-H11-C10-H7= -54.64 C10-H11-O9-H8= -16.99 H12-C1-C2-N3= 119.36 H12-C1-C2-C4= 119.09 H12-C1-N3-C4= 72.9 H12-C1-N3-O5= 71.02 H12-C1-C4-O5= 30.55 H12-C1-N6-C2=-146.47 H12-C1-N6-N3=-143.95 H12-N6-N3-C2= -31.71 H12-C1-N6-C4=-138.71 H12-N6-C4-C2= -57.11 H12-N6-C4-N3= -60.06 H12-C1-N6-O5=-134.18 H12-N6-O5-N3= -92.74 H12-N6-C4-O5= 120.45 H12-C1-H7-C4=-148.28 H12-H7-C4-C2= -22.29 H12-H7-C4-N3= -19.79 H12-C1-H7-O5=-147.21 H12-H7-O5-N3= -32.41 H12-H7-C4-O5= 152.41 H12-C1-N6-H7= 14.87 H12-H7-N6-C2= 23.47 H12-H7-N6-N3= 117.93 H12-H7-N6-C4= 141.21 H12-H7-N6-O5= 148.08 H12-C1-C2-H8= 118.55 H12-C1-N3-H8=-101.9 H12-C1-C4-H8=-136.37 H12-N6-C2-H8= 151.81 H12-N6-N3-H8= 150.87 H12-N6-C4-H8= -61.69 H12-N6-O5-H8= -93.75 H12-H7-C4-H8= -13.89 H12-H7-O5-H8= -31.13 H12-C1-C2-O9= -60.12 H12-C1-N3-O9=-106.41 H12-N6-C2-O9= -35.28 H12-N6-N3-O9= -32.64 H12-C1-O9-H8= 135.85 H12-C10-C1-C2= 179.34 H12-C10-C1-N3=-143.86 H12-C10-C2-N3= -75.77 H12-C10-C1-C4=-101.51 H12-C10-C2-C4= -57.82 H12-C10-C1-N6= -66.03 H12-C10-N6-C2= 159.68 H12-C10-N6-N3= 179.6 H12-C10-N6-C4=-154.4 H12-C10-N6-O5=-130.15 H12-C10-C1-H7= -50.84 H7-H12-C10-C2= 39. C10-H12-H7-C4= -0.91 C10-H12-H7-O5= 15.18 H12-C10-N6-H7= -25.91 H12-C10-C2-H8= -95.13 H12-C10-C1-O9= 159.07 H12-C10-C2-O9= 132.3 H12-H11-C1-C2=-159.32 H12-H11-C1-N3=-135.38 H12-H11-C2-N3= -45.16 H12-H11-C1-C4= -94.2 H12-H11-C2-C4= -19.63 H12-H11-C1-N6= -41.21 H12-H11-C2-N6= -0.66 H11-H12-N6-N3= 17.1 H11-H12-N6-C4= 53.33 H11-H12-N6-O5= 93.12 H12-H11-C1-H7= -21.41 H7-H12-H11-C2= 4.23 H11-H12-H7-C4= 12.63 H11-H12-H7-O5= 28.72 H11-H12-H7-N6= -10.02 H12-H11-C2-H8= -81.67 H12-H11-C1-O9=-173.11 H12-H11-C2-O9= 170.41 H12-H11-O9-N3= -24.14 O9-H11-H12-N6= 5.13 O9-H11-H12-H7= 8.82 H12-H11-O9-H8= -35.13 H12-C10-H11-C1=-121.07 H12-C10-H11-C2=-150.14 H11-C10-H12-H7= 158.99 H12-C10-H11-O9=-153.26 H13-C1-C2-N3= 95.16 H13-C1-C2-C4= 94.89 H13-C1-N3-C4= 89.88 H13-C2-N3-C4= 51.55 H13-C1-N3-O5= 88. H13-C2-N3-O5= 48.56 H13-C1-C4-O5= 72.54 H13-C2-C4-O5=-119.69 H13-C1-N6-C2= -98.61 H13-C1-N6-N3= -96.09 H13-N6-N3-C2= -53.55 H13-C1-N6-C4= -90.84 H13-N6-C4-C2= -58.87 H13-N6-C4-N3= -61.82 H13-C1-N6-O5= -86.32 H13-N6-O5-N3= -69.74 H13-N6-C4-O5= 118.69 H13-C1-H7-C4=-101.17 H13-C2-C4-H7= 46.49 H13-C1-H7-O5=-100.1 H13-C1-N6-H7= 62.73 H13-N6-H7-C4=-108.89 H13-N6-H7-O5=-115.75 H13-C1-C2-H8= 94.35 H13-C1-N3-H8= -84.92 H13-C2-N3-H8=-126.39 H13-C1-C4-H8= -94.37 H13-C2-H8-C4= 59.54 H13-C2-H8-O5= 57.95 H13-N6-C2-H8= 119.28 H13-N6-N3-H8= 129.03 H13-N6-C4-H8= -63.45 H13-N6-O5-H8= -70.75 H13-C1-C2-O9= -84.32 H13-C1-N3-O9= -89.43 H13-C2-O9-N3= 125.6 H13-N6-C2-O9= -67.81 H13-N6-N3-O9= -54.48 H13-C1-O9-H8= 97.1 H13-C2-O9-H8= 125.17 H13-C10-C1-C2= -60.13 H13-C10-C1-N3= -23.33 H13-C10-C2-N3= 51.42 H13-C10-C1-C4= 19.02 H13-C10-C2-C4= 69.38 H13-C10-C1-N6= 54.5 H13-C10-N6-C2= -91.86 H13-C10-N6-N3= -71.95 H13-C10-N6-C4= -45.95 H13-C10-N6-O5= -21.69 H13-C10-C1-H7= 69.7 H13-C10-H7-C4= -71.84 H13-C10-H7-O5= -59.01 H13-C10-N6-H7= 82.55 H13-C10-C2-H8= 32.07 H13-C10-C1-O9= -80.4 H13-C10-C2-O9=-100.51 H13-H11-C1-C2= -93.3 H13-H11-C1-N3= -69.36 H13-H11-C2-N3= 9.89 H13-H11-C1-C4= -28.17 H13-H11-C2-C4= 35.42 H13-H11-C1-N6= 24.82 H11-H13-N6-C2= 58.43 H11-H13-N6-N3= 88.87 H11-H13-N6-C4= 122.02 H11-H13-N6-O5= 144.86 H13-H11-C1-H7= 44.62 H11-H13-N6-H7=-118.04 H13-H11-C2-H8= -26.63 H13-H11-C1-O9=-107.08 H13-H11-C2-O9=-134.54 H13-H11-O9-N3= 29.86 O9-H11-H13-N6= -59.73 H13-H11-O9-H8= 18.86 H13-C10-H11-C1= 122.14 H13-C10-H11-C2= 93.07 H13-C10-H11-O9= 89.95 H13-H12-C1-C2= -33.63 H13-H12-C1-N3= 23.14 H12-H13-C2-N3=-118.8 H13-H12-C1-C4= 64.65 H12-H13-C2-C4= -92.69 H13-H12-C1-N6= 89.58 H12-H13-N6-C2= 114.54 H12-H13-N6-N3= 144.98 H12-H13-N6-C4= 178.13 H12-H13-N6-O5=-159.03 H13-H12-C1-H7= 95.6 H7-H12-H13-C2= 63.7 H13-H12-H7-C4= -37.33 H13-H12-H7-O5= -21.25 H12-H13-N6-H7= -61.93 H12-H13-C2-H8=-139.39 H13-H12-C1-O9= -58.16 H12-H13-C2-O9= 103.1 H13-C10-H12-C1=-122.47 H13-C10-H12-N6= -93.74 H13-C10-H12-H7= -84.12 H13-H12-H11-C1= 75.74 H13-H12-H11-C2= 64.46 H11-H12-H13-N6=-107.21 H13-H12-H11-O9= 69.06 H13-C10-H12-H11= 116.89 H14-C1-C2-N3=-120.46 H14-C1-C2-C4=-120.74 H14-C1-N3-C4=-105.95 H14-C2-N3-C4= -29.22 H14-C1-N3-O5=-107.83 H14-C2-N3-O5= -32.21 H14-C1-C4-O5= -94.94 H14-C2-C4-O5= 164.93 H14-C1-N6-C2= 113.81 H14-C1-N6-N3= 116.34 N6-H14-C2-N3= 29.17 H14-C1-N6-C4= 121.58 C4-N6-H14-C2= -29.09 H14-N6-C4-N3= 22.46 H14-C1-N6-O5= 126.11 O5-N6-H14-C2= -45.58 H14-N6-O5-N3= 34.76 H14-N6-C4-O5=-157.03 H7-H14-C2-N3= 37.15 H14-C1-H7-C4= 120.23 H14-C2-C4-H7= -28.89 H14-H7-C4-N3= 25.06 H14-C1-H7-O5= 121.3 O5-H7-H14-C2= -32.25 H14-H7-O5-N3= 21.15 H14-H7-C4-O5=-162.74 H14-C1-N6-H7= -84.84 H7-N6-H14-C2= 156.45 H14-N6-H7-C4= 174.91 H14-N6-H7-O5= 168.04 H14-C1-C2-H8=-121.27 H14-C1-N3-H8= 79.25 H14-C2-N3-H8= 152.85 H14-C1-C4-H8= 98.14 H14-C2-H8-C4= -38.39 H14-C2-H8-O5= -39.98 H8-C2-H14-N6= 44.71 H14-N6-N3-H8=-154.48 H14-N6-C4-H8= 20.83 H14-N6-O5-H8= 33.75 H8-C2-H14-H7= 52.7 H14-H7-C4-H8= 30.96 H14-H7-O5-H8= 22.43 H14-C1-C2-O9= 60.06 H14-C1-N3-O9= 74.74 H14-C2-O9-N3=-153.99 H14-O9-N3-C4= -20.93 H14-O9-N3-O5= -28.48 O9-C2-H14-N6=-174.3 H14-N6-N3-O9= 22.01 O9-H14-N6-C4= -31.41 O9-H14-N6-O5= -47.9 O9-C2-H14-H7=-166.32 H7-H14-O9-N3= 26.86 O9-H14-H7-C4= -30.27 O9-H14-H7-O5= -38.07 O9-H14-N6-H7= 154.13 H14-C1-O9-H8=-124.77 H14-C2-O9-H8=-154.42 H14-O9-N3-H8= 161.33 H14-O9-H8-C4= -18.89 H14-O9-H8-O5= -20.82 H8-O9-H14-N6= 24.52 H8-O9-H14-H7= 33.65 H14-C1-C10-C2=-119.39 C10-H14-C2-N3= 107.03 C10-H14-C2-C4= 91.25 H14-C1-C10-N6= 125.98 C10-H14-N6-C2= -78.25 C10-H14-N6-N3= -93.67 C10-H14-N6-C4=-107.34 C10-H14-N6-O5=-123.83 H14-C1-C10-H7= 110.79 C10-H14-H7-C4= -97.67 C10-H14-H7-O5=-105.46 C10-H14-N6-H7= 78.2 C10-H14-C2-H8= 122.58 C10-H14-C2-O9= -96.44 C10-H14-O9-N3= 89.4 C10-H14-O9-H8= 96.18 H14-C1-H11-C2=-108.24 H11-H14-C2-N3= 133.67 H11-H14-C2-C4= 117.88 H11-H14-N6-C2= -68.94 H11-H14-N6-N3= -84.36 H11-H14-N6-C4= -98.03 H11-H14-N6-O5=-114.52 H11-H14-H7-C4= -97.35 H11-H14-H7-O5=-105.15 H11-H14-N6-H7= 87.52 H11-H14-C2-H8= 149.21 H14-C1-H11-O9= -94.46 H11-H14-C2-O9= -69.8 H11-H14-O9-N3= 114.25 H11-H14-O9-H8= 121.03 H14-C1-C10-H11= -59.25 H11-C10-H14-C2= 88.58 H11-C10-H14-N6= 158.01 H11-C10-H14-H7= 179.27 H11-C10-H14-O9= 63.93 H12-H14-C2-N3= 99.89 H12-H14-C2-C4= 84.1 H14-C1-H12-N6= 112.58 H12-H14-N6-C2=-104.32 H12-H14-N6-N3=-119.74 H12-H14-N6-C4=-133.41 H12-H14-N6-O5=-149.9 H14-C1-H12-H7= 106.55 H12-H14-H7-C4=-124.6 H12-H14-H7-O5=-132.39 H12-H14-N6-H7= 52.14 H12-H14-C2-H8= 115.43 H12-H14-C2-O9=-103.58 H12-H14-O9-N3= 92.77 H12-H14-O9-H8= 99.55 H14-C1-C10-H12= 59.95 H12-C10-H14-C2=-163.14 H12-C10-H14-N6= -93.7 H12-C10-H14-H7= -72.45 H12-C10-H14-O9= 172.21 H14-C1-H11-H12= 92.44 H12-H11-H14-C2=-121.92 H12-H11-H14-N6= -59.43 H12-H11-H14-H7= -39.13 H12-H11-H14-O9=-146.55 H14-C10-H12-H11= -96.08 H14-C1-H13-C2=-125.26 H14-C1-H13-N6= 132.59 H13-N6-H14-C2= 70.3 H13-C2-H14-H7= -61.14 H13-N6-H14-O9= 67.98 H14-C1-C10-H13=-179.52 H13-C10-H14-C2= -36.74 H13-C10-H14-N6= 32.7 H13-C10-H14-H7= 53.96 H13-C10-H14-O9= -61.38 H14-C1-H11-H13= 158.46 H13-H11-H14-C2= -64.6 H13-H11-H14-N6= -2.11 H13-H11-H14-H7= 18.19 H13-H11-H14-O9= -89.23H14-C10-H13-H11= 121. H14-C1-H12-H13=-157.85 H13-H12-H14-C2= -2.5 H13-H12-H14-N6= 60.23 H13-H12-H14-H7= 77.97 H13-H12-H14-O9= -26.38H14-C10-H13-H12=-122.47H14-H11-H12-H13= 103.71 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.7853 Y= -1.2539 Z= 2.4006 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.5818 Y= -1.3102 Z= 2.5159 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.2576 Y= -1.4050 Z= 2.7538 ================================================== 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 -0.4142 1.989 0.710 0.664 0.2109 -0.0219 0.9773 3 N(14) Bbb -0.3514 1.687 0.602 0.563 -0.1266 0.9907 0.0496 Bcc 0.7656 -3.677 -1.312 -1.226 0.9693 0.1342 -0.2062 Baa -0.5719 2.747 0.980 0.916 -0.1541 0.9816 -0.1128 6 N(14) Bbb -0.4899 2.353 0.840 0.785 0.2647 0.1510 0.9524 Bcc 1.0619 -5.100 -1.820 -1.701 0.9519 0.1169 -0.2831 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.4059 1.949 0.696 0.650 0.2113 0.0353 0.9768 3 N(14) Bbb -0.3522 1.691 0.604 0.564 -0.1377 0.9905 -0.0060 Bcc 0.7580 -3.641 -1.299 -1.214 0.9677 0.1332 -0.2142 Baa -0.5749 2.761 0.985 0.921 -0.1626 0.9832 -0.0831 6 N(14) Bbb -0.4852 2.330 0.832 0.777 0.2047 0.1160 0.9719 Bcc 1.0601 -5.091 -1.817 -1.698 0.9652 0.1410 -0.2201 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.4040 1.940 0.692 0.647 0.2133 0.1210 0.9695 3 N(14) Bbb -0.3570 1.715 0.612 0.572 -0.1560 0.9838 -0.0885 Bcc 0.7610 -3.655 -1.304 -1.219 0.9645 0.1324 -0.2287 Baa -0.5898 2.833 1.011 0.945 -0.1584 0.9770 0.1426 6 N(14) Bbb -0.5260 2.526 0.901 0.843 0.1400 -0.1208 0.9828 Bcc 1.1158 -5.359 -1.912 -1.787 0.9774 0.1756 -0.1177 ================================================== 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. 4 6 36 0.718 -2.438 1.488 5 10 10 50.402 -109.736 4.424 5 9 9 44.755 -122.539 9.825 8 14 30 2.012 -5.732 2.071 9 20 30 4.710 11.643 2.747 9 19 31 -0.484 4.408 52.098 10 20 30 1.887 -10.434 27.554 12 20 32 -1.910 4.789 1.180 12 17 34 -0.282 2.334 20.711 14 21 32 0.435 -3.414 25.739 15 24 28 4.148 10.528 2.690 16 26 27 -2.235 9.338 10.641 16 25 29 6.575 17.226 4.840 16 20 33 0.093 8.115 85313.425 17 23 31 0.575 -10.378 951.218 17 22 33 -0.660 5.396 46.171 18 24 32 -1.844 -19.606 368.135 19 25 31 0.773 4.725 16.876 23 30 32 -0.359 -1.922 4.617 24 27 35 -0.595 -9.240 539.832 25 32 32 1.881 -49.433 3505.345 30 34 34 1.175 -15.127 126.110 30 32 36 -15.677 -55.237 37.752 32 33 36 28.309 -39.080 1.607 24 Active Fermi resonances over 24 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 3 3 4 4 26.74546 -46.616 7 7 8 8 74.65035 -16.452 9 9 10 10 5.64682 -26.410 14 14 15 15 24.22865 -11.281 35 35 36 36 81.56171 -18.442 5 Active 2-2 Darling-Dennison resonances over 5 (1-1) I J Freq. Diff. Darl. Denn. 3 5 79.81360 -37.493 4 6 94.63097 -17.044 4 5 66.44087 -42.620 10 12 82.03253 -12.132 10 11 71.42329 -10.488 11 13 32.42206 12.453 11 12 10.60923 11.321 13 16 98.40597 12.763 13 15 47.66549 21.497 13 14 35.55116 -15.831 14 16 62.85481 -11.554 14 15 12.11433 24.284 20 22 99.96799 -10.812 24 26 98.10772 -16.671 24 25 30.58366 -10.364 25 26 67.52406 14.839 28 29 22.58450 -127.864 30 32 78.23569 -218.287 31 32 16.69657 11.678 33 34 21.93888 -49.786 20 Active 1-1 Darling-Dennison resonances over 20 ================================================== 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 0.461011D-03 0.000000D+00 5 0.000000D+00 0.000000D+00 0.129264D-03 0.199156D-03 0.000000D+00 6 0.173428D-05 0.000000D+00 0.158221D-05 0.000000D+00 0.681736D-05 7 0.184433D-02 0.121222D-03 0.169143D-04 0.542985D-04 0.991492D-05 8 0.110592D-02 0.510667D-02 0.409716D-04 0.193538D-03 0.312734D-04 9 0.287035D-03 0.535330D-05 0.543491D-01 0.201990D+00 0.179611D-02 10 0.168897D-02 0.435507D-05 0.920627D-01 0.389133D-01 0.472699D-02 11 0.551017D-01 0.140387D-02 0.278868D-01 0.212619D-01 0.100107D-02 12 0.738978D-02 0.100110D-02 0.550927D-01 0.692999D-01 0.316479D-04 13 0.177412D-01 0.164206D-04 0.755457D-02 0.898936D-02 0.108220D-02 14 0.232982D-02 0.603965D-01 0.139682D-02 0.347553D-02 0.217301D-02 15 0.367309D-03 0.336591D-01 0.421407D-02 0.554855D-02 0.611136D-02 16 0.209121D-01 0.452966D-02 0.435416D-02 0.745142D-03 0.575432D-02 17 0.210924D-02 0.524734D-02 0.130872D-03 0.170953D-02 0.962005D-03 18 0.150965D-01 0.254083D-03 0.854232D-02 0.143218D-01 0.229022D-01 19 0.517021D-03 0.752737D-03 0.231341D-01 0.236381D-01 0.485942D-01 20 0.763332D-02 0.221035D-02 0.334800D-01 0.618623D-02 0.618223D-01 21 0.432619D-02 0.118865D-01 0.163067D-02 0.401942D-02 0.473127D-02 22 0.467044D-02 0.499155D-02 0.107011D-01 0.156256D-01 0.299886D-01 23 0.241842D-02 0.469619D-02 0.239827D-01 0.100053D-01 0.521510D-01 24 0.250783D-03 0.851597D-03 0.266146D-03 0.124202D-03 0.484386D-03 25 0.209047D-02 0.817031D-02 0.594811D-02 0.329079D-02 0.115366D-01 26 0.382633D-02 0.867673D-02 0.301157D-02 0.582591D-02 0.903029D-02 27 0.132070D-02 0.101854D-02 0.659970D-03 0.119417D-02 0.177418D-02 28 0.759245D-02 0.263192D+00 0.213418D-02 0.144207D-02 0.561322D-02 29 0.123432D-01 0.440757D+00 0.415990D-03 0.483163D-03 0.101859D-02 30 0.187015D+00 0.375870D-03 0.470843D-02 0.742419D-02 0.124192D-01 31 0.106483D-02 0.306504D-04 0.852576D-03 0.240564D-02 0.443898D-02 32 0.744683D+00 0.339332D-01 0.174108D-02 0.640394D-02 0.948379D-02 33 0.331701D-01 0.123732D-01 0.170128D-01 0.760284D-02 0.712562D-01 34 0.301541D-03 0.820352D-03 0.540692D-01 0.421001D-01 0.888367D+00 35 0.115855D+00 0.284310D-01 0.408154D-05 0.553770D-05 0.188418D-04 36 0.948408D-01 0.752350D-02 0.113825D-01 0.162156D-01 0.306464D-01 6 7 8 9 10 6 0.000000D+00 7 0.417546D-04 0.000000D+00 8 0.494491D-03 0.178453D-03 0.000000D+00 9 0.766207D-03 0.100339D-03 0.583963D-04 0.000000D+00 10 0.494814D-02 0.576388D-04 0.106836D-03 0.123240D-01 0.000000D+00 11 0.246481D-01 0.137314D-02 0.807385D-04 0.100486D-01 0.120379D-01 12 0.137162D-01 0.132285D-02 0.711029D-02 0.210048D-01 0.415928D-01 13 0.255590D-01 0.266347D-02 0.349745D-01 0.530728D-02 0.227539D-02 14 0.447632D-01 0.279148D-03 0.222691D-02 0.423223D-04 0.213238D-02 15 0.919220D-01 0.963664D-03 0.687249D-02 0.642745D-03 0.223581D-02 16 0.111074D+00 0.474317D-02 0.643784D-02 0.199225D-02 0.374448D-02 17 0.818383D-01 0.372121D-01 0.251595D-02 0.268382D-03 0.348886D-03 18 0.218404D-01 0.121482D-02 0.266831D-02 0.597043D-02 0.111704D-01 19 0.248521D-02 0.378098D-02 0.440962D-02 0.188170D-01 0.420286D-02 20 0.294186D-01 0.487396D-02 0.498264D-02 0.120321D-01 0.101867D-01 21 0.275823D-02 0.130770D-02 0.237948D-03 0.111190D-02 0.417335D-02 22 0.563648D-02 0.234140D-03 0.476819D-03 0.848968D-02 0.216856D-01 23 0.666950D-02 0.131667D-01 0.217841D-01 0.626047D-02 0.105729D-01 24 0.158109D-02 0.730403D-01 0.642772D-01 0.542944D-03 0.250374D-03 25 0.117147D-01 0.571066D-01 0.358172D-01 0.218319D-02 0.337404D-02 26 0.575571D-02 0.173124D-01 0.250432D-01 0.138084D-02 0.781182D-02 27 0.767505D-03 0.140091D-02 0.225672D-02 0.550167D-03 0.142215D-02 28 0.458530D-02 0.373479D-01 0.205713D-01 0.150338D-02 0.223375D-02 29 0.585976D-02 0.222378D-01 0.370189D-02 0.804273D-03 0.925163D-03 30 0.449768D-02 0.202863D-01 0.204462D-01 0.318429D-02 0.257437D-02 31 0.323934D-03 0.213874D-02 0.396679D-01 0.401743D-03 0.277400D-02 32 0.268758D-02 0.899606D-02 0.725070D-02 0.235511D-02 0.116749D-01 33 0.414131D-02 0.132575D-01 0.134171D-01 0.399687D-02 0.153222D-01 34 0.214800D-02 0.171998D-02 0.111015D-02 0.649739D-01 0.283287D-01 35 0.169528D-04 0.184857D-01 0.864040D-01 0.484367D-03 0.130802D-02 36 0.343523D-01 0.213077D-01 0.170974D-02 0.887121D-02 0.682017D-02 11 12 13 14 15 11 0.000000D+00 12 0.240226D-02 0.000000D+00 13 0.411376D-02 0.129184D-02 0.000000D+00 14 0.373127D-02 0.258773D-02 0.490971D-03 0.000000D+00 15 0.615220D-02 0.327896D-02 0.124578D-02 0.339091D-02 0.000000D+00 16 0.212618D-02 0.186321D-02 0.567939D-02 0.766365D-02 0.261414D-01 17 0.205362D-03 0.108168D-02 0.573984D-02 0.538364D-02 0.775815D-02 18 0.528206D-02 0.588942D-02 0.597179D-03 0.261344D-02 0.453992D-02 19 0.528921D-02 0.796871D-02 0.156459D-01 0.885382D-03 0.229277D-02 20 0.129596D-02 0.399032D-02 0.442091D-02 0.299429D-02 0.342508D-02 21 0.168573D-03 0.147933D-02 0.682664D-02 0.420388D-02 0.114246D-02 22 0.627078D-02 0.119450D-02 0.576896D-03 0.351563D-02 0.107153D-02 23 0.564497D-02 0.429805D-02 0.107349D-01 0.271173D-02 0.683762D-03 24 0.589859D-02 0.352496D-01 0.116541D+00 0.223437D-02 0.329910D-01 25 0.362088D-02 0.139280D-02 0.625049D-02 0.399220D-02 0.443711D-02 26 0.499946D-03 0.351147D-02 0.103328D-01 0.639064D-02 0.290237D-02 27 0.459579D-03 0.597163D-03 0.232776D-03 0.406255D-02 0.634918D-03 28 0.412016D-02 0.166569D-02 0.301896D-03 0.270300D-01 0.124014D-01 29 0.693929D-02 0.218371D-02 0.234359D-02 0.376754D-01 0.273325D-01 30 0.171566D-02 0.109736D-02 0.195771D-01 0.880999D-02 0.243470D-02 31 0.872684D-02 0.435499D-02 0.691837D-03 0.112198D-01 0.797143D-02 32 0.955246D-01 0.111536D-01 0.208499D-01 0.152971D-01 0.465465D-02 33 0.700913D-02 0.460618D-02 0.736564D-03 0.156131D-02 0.391309D-02 34 0.163586D-01 0.539082D-01 0.511497D-02 0.260979D-02 0.630246D-02 35 0.471829D-01 0.214208D-01 0.187140D-02 0.140463D+00 0.773806D-01 36 0.111906D+00 0.370985D-01 0.429203D-02 0.582485D-02 0.108192D-02 16 17 18 19 20 16 0.000000D+00 17 0.658123D-02 0.000000D+00 18 0.227418D-02 0.618034D-02 0.000000D+00 19 0.228594D-01 0.635903D-02 0.317145D-01 0.000000D+00 20 0.323398D-02 0.103854D-01 0.175796D-01 0.238802D-01 0.000000D+00 21 0.631228D-04 0.116857D-02 0.112523D-02 0.222875D-02 0.212857D-03 22 0.242794D-03 0.649924D-02 0.130088D-01 0.380734D-02 0.579582D-03 23 0.160468D-01 0.120139D-01 0.811269D-02 0.874311D-02 0.386396D-02 24 0.201327D-02 0.398938D-01 0.471071D-03 0.834789D-03 0.740829D-02 25 0.121407D-01 0.579373D-01 0.392558D-02 0.324369D-02 0.125423D-02 26 0.533332D-02 0.852424D-02 0.746974D-02 0.643169D-02 0.620511D-02 27 0.145137D-02 0.550146D-02 0.425122D-02 0.162299D-02 0.162208D-02 28 0.593508D-02 0.150718D-02 0.992480D-02 0.109322D-01 0.903732D-02 29 0.779132D-02 0.537826D-02 0.447524D-02 0.297492D-02 0.605146D-02 30 0.735542D-02 0.305421D-02 0.358347D-01 0.197938D-01 0.299220D-01 31 0.197749D-02 0.839914D-03 0.563282D-02 0.255541D-02 0.205972D-02 32 0.411708D-01 0.130040D-02 0.672333D-02 0.294945D-02 0.261143D-03 33 0.442888D-02 0.355655D-02 0.478391D-02 0.709194D-01 0.312274D-01 34 0.314635D-02 0.121305D-02 0.334572D-01 0.315131D-01 0.395420D-01 35 0.502574D-01 0.154394D-01 0.548588D-02 0.162335D-02 0.635769D-02 36 0.208805D-01 0.502849D-01 0.463403D-02 0.784338D-01 0.621517D-01 21 22 23 24 25 21 0.000000D+00 22 0.137357D-01 0.000000D+00 23 0.302250D-02 0.732864D-02 0.000000D+00 24 0.114496D-01 0.635995D-03 0.206058D-02 0.000000D+00 25 0.240560D-03 0.928832D-02 0.166289D-01 0.635721D-02 0.000000D+00 26 0.720328D-02 0.291957D-02 0.668755D-02 0.345897D-02 0.279274D-02 27 0.143942D-01 0.192900D-02 0.292705D-02 0.162557D-02 0.489791D-02 28 0.604828D-02 0.528542D-02 0.337998D-02 0.113463D-01 0.116466D-01 29 0.119015D-01 0.711525D-02 0.836285D-02 0.333896D-02 0.910562D-02 30 0.951994D-02 0.234490D-01 0.289604D-02 0.146708D-02 0.237180D-02 31 0.146050D-01 0.439943D-02 0.468097D-02 0.431849D-02 0.161453D-01 32 0.353741D-02 0.118650D-01 0.380101D-02 0.374431D-03 0.976615D-02 33 0.434941D-01 0.716687D-02 0.853186D-03 0.981448D-04 0.108159D-02 34 0.655875D-02 0.412084D-01 0.217632D-01 0.424187D-04 0.277513D-02 35 0.138218D+00 0.585276D-01 0.408531D-01 0.672554D-02 0.455506D-01 36 0.283773D+00 0.208249D+00 0.125275D-01 0.840622D-03 0.211539D-01 26 27 28 29 30 26 0.000000D+00 27 0.112740D-01 0.000000D+00 28 0.110232D-01 0.492560D-02 0.000000D+00 29 0.640856D-02 0.569988D-03 0.529403D-02 0.000000D+00 30 0.462720D-02 0.524404D-02 0.246339D-01 0.233146D-01 0.000000D+00 31 0.119862D-01 0.257228D-02 0.152661D-01 0.573303D-03 0.344217D-02 32 0.103752D-02 0.883460D-02 0.983383D-03 0.183742D-02 0.130966D-02 33 0.207507D-01 0.228001D-01 0.273515D-02 0.221822D-02 0.172927D-01 34 0.711563D-02 0.428775D-02 0.247615D-02 0.566347D-03 0.209012D-02 35 0.346452D-02 0.633162D-01 0.231461D-01 0.148051D-01 0.383987D-01 36 0.317198D-01 0.400666D-02 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-0.926629D+00 -0.167818D+01 -0.101019D+01 -0.114743D+01 28 -0.103885D+02 -0.161870D+03 -0.248642D+01 -0.294841D+01 -0.268970D+01 29 -0.116534D+02 -0.281365D+03 -0.902758D+00 -0.756582D+00 -0.750782D+00 30 -0.122273D+03 -0.785026D+00 -0.764583D+01 -0.555083D+01 -0.595251D+01 31 -0.806797D+00 0.000000D+00 -0.317114D+01 -0.168297D+01 -0.203528D+01 32 -0.475484D+03 -0.284653D+02 -0.745289D+01 -0.356601D+01 -0.455553D+01 33 -0.217819D+02 -0.947791D+01 -0.148902D+02 -0.232683D+02 -0.203219D+02 34 -0.195605D+00 -0.554282D+00 -0.249656D+03 -0.246376D+03 -0.250271D+03 35 -0.806209D+02 -0.144061D+02 0.000000D+00 0.000000D+00 0.000000D+00 36 -0.593185D+02 -0.493713D+01 -0.250590D+02 -0.138171D+02 -0.165712D+02 6 7 8 9 10 6 0.686754D+02 7 -0.143111D+00 0.546935D+01 8 -0.366010D+00 0.189157D+02 0.516527D+01 9 -0.222379D+01 0.000000D+00 0.195676D-01 0.358420D+00 10 -0.183566D+01 0.000000D+00 0.259129D-01 0.449167D-01 0.197711D+00 11 -0.111809D+02 0.165668D+01 0.122865D+01 0.558803D+00 0.942534D+00 12 -0.780159D+01 0.565564D+00 0.539028D+00 0.125257D+01 0.148100D+01 13 -0.167770D+02 -0.400192D+00 0.181641D+00 0.201399D+00 0.588844D+00 14 -0.310710D+02 0.416667D+00 0.171004D+01 0.133820D+00 0.133066D+00 15 -0.537720D+02 0.298182D+00 0.671433D+00 0.301275D+00 0.308165D+00 16 -0.464952D+02 -0.228833D+00 0.909123D-01 0.636524D+00 0.578683D+00 17 -0.377217D+02 -0.735304D+00 -0.167507D+00 0.154355D+00 0.303926D-01 18 -0.140898D+02 -0.137356D+00 -0.204782D+00 0.167477D+01 0.125481D+01 19 -0.352364D+01 -0.237030D+00 -0.234613D+00 0.242466D+01 0.271382D+01 20 -0.167945D+02 -0.156202D+00 -0.602622D-01 0.364317D+01 0.239034D+01 21 -0.251089D+01 0.592620D+00 0.750627D+00 0.331366D+00 0.434956D+00 22 -0.251608D+01 -0.650915D-01 0.111856D+00 0.211561D+01 0.241016D+01 23 -0.560843D+01 -0.811528D+00 -0.105873D+01 0.335406D+01 0.238914D+01 24 -0.889475D+00 -0.816366D+01 -0.510255D+01 0.000000D+00 0.000000D+00 25 -0.626399D+01 -0.368583D+01 -0.465870D+01 0.882261D+00 0.651616D+00 26 -0.322258D+01 -0.131916D+01 -0.210137D+01 0.659617D+00 0.839665D+00 27 -0.528207D+00 0.147344D+00 0.000000D+00 0.887024D-01 0.176998D+00 28 -0.218729D+01 -0.360281D+01 -0.245725D+01 0.357167D+00 0.502357D+00 29 -0.285851D+01 -0.206829D+01 -0.306133D+00 0.000000D+00 0.241980D+00 30 -0.307170D+01 -0.214423D+01 -0.242017D+01 0.801868D+00 0.175416D+01 31 -0.355454D+00 -0.548363D+01 -0.491974D+01 0.485755D+00 0.276952D+00 32 -0.150010D+01 -0.251108D+00 -0.426887D+00 0.845615D+00 0.217649D+01 33 -0.148761D+01 -0.186907D+01 -0.264263D+01 0.759889D+01 0.664583D+00 34 -0.293787D+01 -0.258710D+00 -0.248823D+00 0.853599D+02 0.989689D+02 35 0.850180D-01 -0.124908D+02 -0.131625D+02 0.000000D+00 0.000000D+00 36 -0.259906D+02 -0.677665D+01 -0.470280D+01 0.166439D+01 0.422770D+01 11 12 13 14 15 11 0.376256D+01 12 0.429338D+01 0.175981D+01 13 0.495205D+01 0.203124D+01 0.415894D+00 14 0.893795D+00 0.921011D+00 0.229002D+01 0.596619D+01 15 0.837241D+00 0.116732D+01 0.288046D+01 0.155352D+02 0.381743D+01 16 0.796540D+01 0.197241D+01 0.297075D+01 0.361752D+01 0.356389D+01 17 0.180900D+01 0.162781D+01 0.181884D+01 0.439522D+01 0.317759D+01 18 0.663606D+01 0.469458D+01 0.304567D+01 0.112709D+01 0.841491D+00 19 0.194059D+01 0.570449D+01 0.173960D+01 0.682813D+00 0.157808D+01 20 0.435761D+01 0.628716D+01 0.293493D+01 0.204856D+01 0.331798D+01 21 0.251583D+01 0.242355D+01 0.275792D+01 0.451096D+01 0.425336D+01 22 0.314417D+01 0.715869D+01 0.255937D+01 0.267718D+01 0.185059D+01 23 0.297020D+01 0.548993D+01 0.174826D+01 0.245825D+01 0.233937D+01 24 -0.151543D+01 -0.110154D+01 -0.211894D+01 -0.946743D+00 -0.132001D+01 25 0.767899D+00 0.143736D+01 0.586685D-01 0.355182D+01 0.277340D+01 26 0.179817D+01 0.269912D+01 0.978383D+00 0.676062D+00 0.631867D+00 27 0.888975D+00 0.753530D+00 0.824681D+00 -0.260402D+00 0.471835D+00 28 0.208292D+01 0.140049D+01 0.406047D+00 0.174547D+02 0.956383D+01 29 0.161233D+01 0.735155D+00 -0.353904D+00 0.289790D+02 0.155814D+02 30 0.112807D+02 0.366853D+01 0.279896D+01 0.187041D+00 0.174972D+00 31 0.695217D-01 0.902949D+00 0.428784D+00 0.000000D+00 0.638301D-01 32 0.400700D+02 0.706806D+01 0.115138D+02 0.364106D+01 0.177232D+01 33 0.385221D+01 0.632150D+01 0.648919D+00 0.636151D+00 0.235040D+00 34 0.133811D+02 0.268021D+02 0.926025D+01 0.250017D+01 0.579105D+01 35 0.604209D+01 0.000000D+00 -0.358696D+00 -0.308254D+01 -0.151006D+01 36 0.453674D+01 0.448710D+01 0.227954D+01 0.351694D+01 0.497845D+01 16 17 18 19 20 16 0.258718D+01 17 0.666906D+01 0.137449D+01 18 0.580163D+01 0.140615D+01 0.143837D+01 19 -0.428135D+00 0.116656D+00 0.109823D+01 0.191754D+01 20 0.368583D+01 0.146859D+01 0.379164D+01 0.362328D+01 0.196772D+01 21 0.121526D+01 0.267422D+01 0.110151D+01 0.128761D+01 0.123801D+01 22 0.191069D+01 0.872995D+00 0.515398D+01 0.289577D+01 0.395679D+01 23 0.297784D+01 0.856705D+00 0.142280D+01 0.451800D+01 0.672580D+01 24 -0.271766D+00 -0.162917D+01 -0.236807D+00 -0.614572D-01 -0.211701D+00 25 0.131412D+01 0.402073D+00 0.344240D+00 0.146717D+01 0.174489D+01 26 0.118559D+01 0.721883D+00 0.219489D+01 0.131237D+01 0.146747D+01 27 0.165304D+00 0.745439D-01 0.486311D+00 0.177281D+00 0.253677D+00 28 0.240384D+01 0.256839D+01 0.602471D+00 0.287162D+00 0.193746D+01 29 0.281149D+01 0.318399D+01 0.464022D+00 0.402671D+00 0.172425D+01 30 0.450253D+01 0.747723D+00 0.315904D+01 0.237815D+01 0.263483D+01 31 0.243228D+00 0.625041D+00 0.412276D+00 0.476341D+00 0.419094D+00 32 0.181052D+02 0.283862D+01 0.169006D+02 0.254174D+01 0.857977D+01 33 0.170862D+01 0.000000D+00 0.349664D+01 0.000000D+00 0.569971D+01 34 0.877385D+01 0.758730D+00 0.271594D+02 0.363038D+02 0.390843D+02 35 0.232597D+01 -0.228791D+01 0.253825D+01 0.000000D+00 0.720927D+00 36 0.189256D+01 -0.101192D+01 0.191904D+01 0.145964D+01 0.232007D+01 21 22 23 24 25 21 0.125635D+01 22 0.220181D+01 0.171548D+01 23 0.123884D+01 0.265191D+01 0.163557D+01 24 -0.226767D+01 -0.408322D+00 0.187683D+00 0.691239D+00 25 0.748795D+00 0.803087D+00 0.314125D+01 0.350031D+00 0.530727D+00 26 0.669598D+00 0.244262D+01 0.104114D+01 -0.234304D+00 0.886679D+00 27 0.777523D+00 0.607252D+00 0.142054D+00 -0.455729D+00 -0.267603D+00 28 0.421515D+01 0.269669D+01 0.287978D+01 0.123432D+01 0.388119D+01 29 0.641407D+01 0.341759D+01 0.347571D+01 0.167549D+01 0.720939D+01 30 0.137095D+01 0.146869D+01 0.266576D+01 0.102669D+01 0.182242D+01 31 0.565827D+00 0.102356D+01 0.630431D+00 0.670129D+00 0.853511D+00 32 0.479705D+01 0.538067D+01 0.434859D+01 0.167345D+01 0.356463D+01 33 0.494773D+00 0.464479D+01 0.498688D+01 0.440655D+00 0.217889D+01 34 0.664416D+01 0.394634D+02 0.315335D+02 0.441871D+00 0.882628D+01 35 -0.197348D+01 -0.744928D+00 0.834730D+00 0.587196D+01 0.346705D+01 36 -0.296184D+01 0.131229D+01 0.385295D+01 0.582385D+01 0.235623D+01 26 27 28 29 30 26 0.178492D+00 27 0.000000D+00 0.299479D-01 28 0.449781D+01 0.460211D+00 0.311238D+02 29 0.653110D+01 0.305017D+00 0.195875D+03 0.926553D+02 30 0.196056D+01 0.361205D+00 0.481957D+01 0.702803D+01 0.181765D+02 31 0.603392D+00 0.340732D+00 0.118816D+01 0.100313D+01 0.149244D+01 32 0.518892D+01 0.217050D+01 0.366123D+02 0.621345D+02 0.281412D+03 33 0.219061D+01 0.238571D+00 0.878681D+01 0.139864D+02 0.144827D+02 34 0.129829D+02 0.294926D+01 0.705394D+01 0.298311D+01 0.143957D+02 35 0.191747D+01 -0.135205D+01 0.156440D+02 0.266349D+02 0.497013D+02 36 0.952704D+00 0.000000D+00 0.614644D+01 0.915406D+01 0.419873D+02 31 32 33 34 35 31 0.452067D+00 32 0.288583D+01 0.286453D+03 33 0.137778D+01 0.543455D+02 0.416663D+01 34 0.607705D+01 0.144778D+02 0.534760D+02 0.312078D+03 35 0.140646D+01 0.197591D+03 0.120028D+02 0.000000D+00 0.153833D+02 36 0.178293D+01 0.160551D+03 0.125373D+02 0.440156D+02 0.357358D+02 36 36 0.165521D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.713341D+02 2 -0.159129D+01 -0.691876D+02 3 0.226864D+00 0.457291D-01 -0.336776D+02 4 0.496596D+00 -0.612852D-01 -0.345133D+02 -0.286255D+02 5 0.421875D+00 -0.172013D-01 -0.586351D+02 -0.814749D+02 -0.177073D+02 6 -0.112547D+01 0.343739D-01 -0.127249D+01 -0.273294D+01 -0.878972D+00 7 0.790201D+00 -0.904242D+00 0.108231D+00 0.125675D+00 0.383482D-01 8 0.118452D+01 0.122736D+01 0.207144D+00 0.174690D+00 0.327007D-01 9 -0.711951D-01 -0.667699D-01 -0.805411D+01 -0.148530D+02 -0.192283D+02 10 -0.463625D+00 -0.846869D-01 -0.141919D+02 -0.967182D+01 -0.172728D+02 11 -0.565043D+01 -0.577296D+00 -0.340670D+01 -0.157132D+01 0.292118D+01 12 -0.700512D+00 -0.658648D+00 -0.535684D+01 -0.385044D+01 0.941242D+01 13 -0.513917D+01 -0.176839D+01 -0.933244D+00 -0.467427D+00 0.144065D+01 14 -0.223115D+00 -0.766564D+01 -0.153778D+00 -0.126036D+00 -0.175392D+00 15 -0.759089D+00 -0.525548D+01 -0.410126D-01 -0.106166D+00 -0.391014D+00 16 -0.304463D+01 -0.258586D+01 -0.775810D+00 -0.827214D+00 -0.718996D+00 17 -0.220409D+01 -0.311024D+01 -0.167880D+00 0.163722D-01 -0.743976D-01 18 -0.487903D+01 -0.377287D+00 -0.309104D+01 -0.775595D+00 -0.118466D+01 19 0.137462D+01 -0.145828D+00 -0.108507D+01 -0.215790D+01 -0.202326D+01 20 -0.127357D+01 -0.108954D+01 -0.722942D+00 -0.240135D+01 -0.191935D+01 21 -0.247347D+01 -0.405821D+01 -0.491639D+00 0.103043D-01 -0.136431D+00 22 -0.123610D+01 -0.175105D+01 -0.286991D+01 -0.710657D+00 -0.984165D+00 23 -0.105328D+01 -0.142277D+01 -0.708208D+00 -0.120042D+01 -0.864049D+00 24 -0.337898D+00 -0.892015D+00 -0.752816D-01 -0.118201D+00 -0.896778D-01 25 -0.389057D+00 -0.139908D+01 -0.395801D+00 -0.437118D+00 -0.322727D+00 26 -0.972812D+00 -0.808441D+00 -0.388974D+00 0.905681D-02 -0.470993D-01 27 -0.778481D+00 -0.574100D+00 -0.162377D+00 -0.169757D+00 -0.109409D+00 28 0.659316D+00 -0.697924D+01 -0.117999D+00 -0.277903D+00 -0.209582D+00 29 -0.823290D+00 -0.103498D+02 0.575731D-01 -0.327062D-01 -0.124787D-01 30 0.167885D+01 -0.145194D+00 -0.224627D+00 -0.282051D+00 -0.270830D+00 31 -0.849717D+00 -0.204051D+00 0.485971D-01 0.608884D-01 0.706025D-01 32 0.171116D+02 -0.176651D-01 -0.108737D+01 -0.182867D+01 -0.166762D+01 33 0.112989D+01 -0.847614D-02 0.430529D+00 -0.270509D+00 -0.358863D-01 34 -0.980717D+00 -0.229613D-01 -0.957279D+00 0.117123D+01 0.200471D+00 35 0.288426D+01 -0.254871D+01 -0.418750D+00 -0.363413D+00 -0.337480D+00 36 0.101039D+02 0.901130D+00 -0.704127D+00 -0.126479D+01 -0.106305D+01 6 7 8 9 10 6 -0.640761D+02 7 0.187309D+00 -0.460977D+01 8 0.536682D+00 -0.171512D+02 -0.490507D+01 9 0.979944D+00 -0.911677D-01 -0.841086D-01 -0.221653D+01 10 0.505423D+00 -0.151876D+00 -0.124296D+00 -0.425498D+01 -0.209296D+01 11 -0.769220D-01 -0.269253D+01 -0.154983D+01 -0.160429D+01 -0.272641D+01 12 -0.238850D+00 -0.117226D+01 -0.605787D+00 -0.371602D+01 -0.344944D+01 13 0.429466D+01 -0.993369D+00 -0.259844D+01 -0.745566D+00 -0.187023D+01 14 0.605453D-01 -0.247492D+01 -0.395904D+01 -0.798122D+00 -0.519941D+00 15 0.206297D+01 -0.189970D+01 -0.252555D+01 -0.131443D+01 -0.169495D+01 16 0.187530D+01 -0.241899D+01 -0.178041D+01 -0.156313D+01 -0.211652D+01 17 -0.796435D+01 -0.208753D+01 -0.528324D+01 -0.362045D+00 -0.421543D+00 18 -0.141117D+01 -0.130011D+01 -0.856768D+00 -0.433105D+00 -0.952696D+00 19 0.778745D+00 -0.302827D+00 -0.920401D-01 -0.297104D+01 -0.261048D+01 20 -0.320030D+01 -0.947758D+00 -0.613798D+00 -0.291120D+01 -0.223940D+01 21 -0.903295D-01 -0.101665D+01 -0.129418D+01 -0.484709D+00 -0.457575D+00 22 0.671525D+00 -0.108329D+01 -0.685415D+00 -0.226130D+01 -0.203421D+01 23 -0.999089D+00 -0.108648D+00 -0.226991D+00 -0.191045D+01 -0.896824D+00 24 -0.376278D-01 -0.295571D+01 -0.191223D+01 -0.428669D-01 -0.229455D+00 25 0.407712D+00 -0.249394D+01 -0.198208D+01 -0.512567D+00 -0.143280D+00 26 -0.119456D+01 -0.333063D+01 -0.169061D+01 -0.521239D+00 0.179334D+00 27 0.190235D-01 0.650811D+00 -0.398264D+01 -0.280565D+00 -0.102100D+00 28 0.300175D+00 -0.108673D+01 -0.208745D+01 -0.229758D+00 -0.354634D+00 29 -0.534108D+00 -0.592320D+00 -0.107849D+01 -0.233285D+00 -0.178329D+00 30 0.188921D+01 -0.140477D+00 -0.951128D+00 -0.121985D+00 -0.221241D+00 31 -0.305762D+00 -0.180470D+01 -0.184642D+01 -0.874151D-02 -0.762844D+00 32 0.973839D+01 -0.614455D+00 0.838551D+00 0.191951D+01 0.416051D+01 33 0.272408D+00 -0.402784D+00 -0.487742D+00 0.343158D-01 0.353550D+00 34 0.961497D-01 0.585650D-01 0.473831D-02 -0.649686D+00 0.154978D+01 35 0.139992D+01 0.174001D+00 0.115160D+00 -0.528839D-01 0.108147D-01 36 0.467937D+01 -0.307311D+00 0.229528D+00 -0.278030D+00 0.517870D+00 11 12 13 14 15 11 -0.343075D+01 12 -0.798871D+01 -0.472932D+01 13 -0.384910D+01 -0.524586D+01 -0.217787D+01 14 -0.733455D+00 -0.133407D+01 -0.427390D+01 -0.380881D+01 15 -0.110791D+01 -0.164698D+01 -0.631286D+01 -0.106693D+02 -0.367786D+01 16 -0.593902D+01 -0.238546D+01 -0.275596D+01 -0.145715D+01 -0.184424D+01 17 -0.230574D+01 -0.239961D+01 -0.528580D+01 -0.282690D+01 -0.192572D+01 18 -0.359095D+01 -0.225341D+01 -0.142928D+01 -0.764206D+00 -0.166854D+01 19 -0.295208D+01 -0.391699D+01 -0.211594D+01 -0.199067D+01 -0.265737D+01 20 -0.330033D+00 -0.217017D+01 -0.217103D+01 -0.229945D+01 -0.257582D+01 21 -0.249605D+01 -0.138630D+01 -0.836551D+00 -0.318473D+01 -0.522181D+01 22 -0.936650D+00 -0.153184D+01 -0.176461D+01 -0.691861D+00 -0.596609D+00 23 -0.852564D+00 -0.508781D+00 -0.891657D+00 -0.186891D+01 -0.124865D+01 24 -0.126754D+01 -0.907256D+00 -0.102897D+01 0.541575D+01 -0.566531D+00 25 -0.946237D+00 -0.517109D+00 -0.157461D+01 -0.729252D+00 0.114522D+01 26 -0.143387D+01 -0.645543D+00 -0.109118D+01 -0.102602D+01 0.414557D+00 27 -0.501144D+00 -0.646407D-01 -0.782883D+00 -0.260005D+01 -0.908294D+00 28 0.557467D+00 0.271577D-01 0.254092D+00 0.335125D+01 0.850821D+00 29 0.447068D+00 0.134001D+00 0.336908D-01 0.212844D+01 0.124601D+01 30 -0.108228D+01 -0.115725D+00 -0.126021D+01 -0.880583D+00 -0.522322D+00 31 0.547527D+00 0.220624D+00 0.269051D+01 -0.576588D+00 -0.143461D+01 32 0.391886D+00 0.121286D+00 -0.170917D+00 -0.162986D+01 -0.147855D+01 33 0.292292D+00 0.998636D-01 -0.173172D+00 -0.687004D+00 -0.172923D+00 34 0.513869D+00 0.146719D+01 0.875337D-01 0.757350D-02 -0.455364D+00 35 0.296402D+00 -0.270761D-01 -0.240069D+00 -0.123009D+01 -0.296210D+00 36 0.158810D+01 0.718992D+00 0.306774D+00 -0.853564D+00 0.128827D+00 16 17 18 19 20 16 -0.340723D+01 17 -0.409561D+01 -0.224774D+01 18 -0.250454D+01 -0.140482D+01 -0.274774D+01 19 -0.127728D+01 -0.220544D+01 -0.218226D+01 -0.325286D+01 20 -0.154462D+01 -0.145050D+01 -0.181262D+01 -0.371966D+01 -0.875702D+00 21 -0.879112D+00 -0.327135D+01 -0.942039D+00 -0.113162D+01 -0.104852D+01 22 -0.319517D+01 -0.169631D+01 -0.353276D+01 -0.167566D+01 -0.826051D+00 23 -0.234666D+01 -0.181519D+01 0.273779D+00 -0.693594D+00 0.110632D+00 24 0.397959D+00 -0.438392D+01 -0.220599D+00 -0.470053D+00 -0.415001D+00 25 -0.165712D+01 -0.252583D+00 -0.150210D+00 -0.456835D+00 -0.219268D+00 26 -0.350834D+00 -0.294420D-01 -0.175326D+00 -0.515015D+00 0.841462D-01 27 -0.113051D+01 -0.115635D+01 -0.568593D+00 -0.177964D+00 -0.516344D+00 28 0.664106D+00 -0.105931D+01 -0.142314D+01 -0.994158D+00 -0.167476D+00 29 0.407061D+00 -0.133002D+01 0.368297D+00 -0.341947D+00 -0.511114D+00 30 0.861639D+00 -0.337708D+01 0.248549D+00 -0.710533D+00 0.182778D+00 31 -0.121044D+01 -0.553010D+00 0.313258D+00 0.959843D+00 0.379582D+00 32 0.154771D+01 0.445008D+01 0.153137D+01 -0.666873D+01 0.312239D+00 33 -0.295146D+00 0.552238D+00 0.950806D-01 -0.147594D+01 -0.844828D+00 34 0.419144D+00 -0.212692D+00 0.374623D-01 -0.230492D+01 0.161019D+01 35 0.297323D+00 0.138204D+00 0.349662D+00 -0.866758D+00 -0.581866D+00 36 0.150573D+00 -0.847479D-01 0.127255D+01 -0.462067D+01 0.129560D+01 21 22 23 24 25 21 -0.103466D+01 22 -0.151891D+01 -0.728886D+00 23 -0.126268D+01 -0.418944D+00 -0.920649D+00 24 -0.242741D+01 -0.438900D+00 -0.211588D+00 0.908599D-01 25 -0.645894D+00 -0.942580D+00 0.618115D+00 0.223310D+00 -0.559318D+00 26 -0.540352D+00 -0.137599D+00 -0.903008D+00 0.128575D+01 0.423893D+00 27 -0.118223D+01 -0.431670D+00 -0.403807D-01 -0.479990D+00 0.107815D+01 28 -0.110538D+01 -0.258251D+00 -0.115715D+01 -0.338294D+01 -0.205179D+01 29 -0.380512D+01 -0.223919D+00 0.132774D+01 -0.308618D+01 -0.539239D+00 30 0.551529D+00 -0.603974D+00 -0.252459D+00 0.165496D+01 -0.646564D+00 31 -0.151361D+01 -0.103397D+01 -0.381600D+00 0.994879D+00 -0.336065D+00 32 0.108804D+01 0.134771D+00 0.240466D+01 0.277440D+01 -0.276522D+01 33 0.237676D+00 0.632247D-01 -0.679457D+00 -0.277397D+00 -0.369263D+00 34 0.434635D+00 0.175584D+01 0.123935D+01 0.530263D-01 0.118581D+01 35 -0.171630D+00 -0.710030D+00 0.916435D-01 -0.153741D+00 0.166863D+00 36 -0.273013D+00 -0.131381D+01 0.119546D+01 0.889625D+00 0.435475D+00 26 27 28 29 30 26 -0.790523D+00 27 -0.132776D+01 -0.464313D+00 28 -0.993541D+00 -0.120725D+01 0.323742D+00 29 0.926940D+00 -0.321852D+01 -0.112937D+01 -0.808253D+00 30 0.750381D-01 0.287583D+00 -0.120235D+01 0.163804D+01 -0.144626D+01 31 -0.377162D+00 0.426797D+00 0.489865D+00 0.377047D+00 -0.298129D+00 32 -0.400498D+01 0.160337D+01 -0.428018D+01 0.246517D+01 -0.213573D+02 33 0.454953D+00 0.100768D+00 0.828810D+00 -0.806686D+00 -0.684642D+00 34 0.467907D+00 0.309102D+00 0.662863D+00 -0.705203D-01 0.923471D+00 35 0.130513D+01 0.564043D+00 0.278080D+01 0.650606D+01 -0.144761D+01 36 0.148911D+01 -0.290584D+00 -0.311539D+01 -0.234426D+00 -0.528083D+01 31 32 33 34 35 31 -0.142566D+00 32 0.213339D+01 -0.494169D+02 33 0.963013D+00 -0.765862D+01 0.319517D+00 34 0.110433D+00 0.502107D+01 0.257317D+01 0.393419D+00 35 0.280135D+01 -0.103002D+02 0.119596D+00 0.221181D+00 -0.846650D+00 36 0.246730D+01 -0.480794D+02 -0.117293D+01 0.287924D+01 -0.207872D+02 36 36 -0.184300D+02 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 2-2 | 36(2) | | 35(2) | 0.18771D+02 | -0.92209D+01 | 0.24400D+03 -- -- -- -- -- -- 1-1 | 34(1) | | 33(1) | 0.23171D+03 | -0.24893D+02 | 0.23985D+03 -- -- -- -- -- -- 1-2 | 32(1) | | 33(1) 36(1) | 0.23962D+03 | -0.13817D+02 | 0.26649D+03 -- -- -- -- -- -- 1-1 | 32(1) | | 31(1) | 0.23962D+03 | 0.58392D+01 | 0.38307D+03 -- -- -- -- -- -- 1-1 | 32(1) | | 30(1) | 0.23962D+03 | -0.10914D+03 | 0.42468D+03 -- -- -- -- -- -- 1-2 | 30(1) | | 34(2) | 0.42468D+03 | -0.37818D+01 | 0.46421D+03 -- -- -- -- -- -- 1-2 | 30(1) | | 32(1) 36(1) | 0.42468D+03 | -0.19529D+02 | 0.21935D+03 -- -- -- -- -- -- 1-1 | 29(1) | | 28(1) | 0.54564D+03 | -0.63932D+02 | 0.56430D+03 -- -- -- -- -- -- 1-1 | 26(1) | | 25(1) | 0.65584D+03 | 0.74196D+01 | 0.72293D+03 -- -- -- -- -- -- 1-1 | 26(1) | | 24(1) | 0.65584D+03 | -0.83357D+01 | 0.75705D+03 -- -- -- -- -- -- 1-2 | 25(1) | | 32(2) | 0.72293D+03 | -0.12358D+02 | 0.38040D+03 -- -- -- -- -- -- 1-1 | 25(1) | | 24(1) | 0.72293D+03 | -0.51819D+01 | 0.75705D+03 -- -- -- -- -- -- 1-2 | 24(1) | | 27(1) 35(1) | 0.75705D+03 | -0.32670D+01 | 0.74276D+03 -- -- -- -- -- -- 1-2 | 23(1) | | 30(1) 32(1) | 0.79797D+03 | -0.67949D+00 | 0.64294D+03 -- -- -- -- -- -- 1-1 | 22(1) | | 20(1) | 0.92960D+03 | -0.54061D+01 | 0.10287D+04 -- -- -- -- -- -- 1-2 | 19(1) | | 25(1) 31(1) | 0.10818D+04 | 0.16705D+01 | 0.11057D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 24(1) 32(1) | 0.11036D+04 | -0.69317D+01 | 0.99944D+03 -- -- -- -- -- -- 1-2 | 17(1) | | 23(1) 31(1) | 0.11570D+04 | -0.36691D+01 | 0.11807D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 22(1) 33(1) | 0.11570D+04 | 0.19077D+01 | 0.11695D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 26(1) 27(1) | 0.12632D+04 | 0.33015D+01 | 0.12739D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 25(1) 29(1) | 0.12632D+04 | 0.60904D+01 | 0.12680D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 20(1) 33(1) | 0.12632D+04 | 0.28689D+01 | 0.12677D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 14(1) | 0.12632D+04 | -0.57771D+01 | 0.13235D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 13(1) | 0.12632D+04 | 0.63816D+01 | 0.13617D+04 -- -- -- -- -- -- 1-2 | 15(1) | | 24(1) 28(1) | 0.13097D+04 | 0.37222D+01 | 0.13180D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.13097D+04 | 0.12142D+02 | 0.13235D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 13(1) | 0.13097D+04 | 0.10749D+02 | 0.13617D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 14(2) | 0.26120D+04 | -0.56406D+01 | 0.26394D+04 -- -- -- -- -- -- 1-2 | 14(1) | | 21(1) 32(1) | 0.13235D+04 | -0.12069D+01 | 0.12062D+04 -- -- -- -- -- -- 1-1 | 14(1) | | 13(1) | 0.13235D+04 | -0.79155D+01 | 0.13617D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.13617D+04 | 0.62266D+01 | 0.13907D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 20(1) 32(1) | 0.13815D+04 | 0.16933D+01 | 0.12687D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 17(1) 34(1) | 0.13815D+04 | 0.82535D+00 | 0.13885D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.13815D+04 | 0.56606D+01 | 0.13907D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 10(1) | 0.13815D+04 | -0.60662D+01 | 0.14586D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.13907D+04 | -0.52441D+01 | 0.14586D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 20(1) 30(1) | 0.14586D+04 | -0.36888D+01 | 0.14536D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.29130D+04 | -0.13205D+02 | 0.29131D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 20(1) 30(1) | 0.14588D+04 | 0.41164D+01 | 0.14536D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 19(1) 31(1) | 0.14588D+04 | 0.15585D+01 | 0.14658D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 14(1) 30(1) | 0.17652D+04 | -0.20266D+01 | 0.17473D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 7(2) | 0.35207D+04 | -0.82260D+01 | 0.35996D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 4(1) | 0.28869D+04 | -0.85222D+01 | 0.29679D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 10(2) | 0.29157D+04 | -0.27434D+02 | 0.29130D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 9(2) | 0.29157D+04 | -0.30635D+02 | 0.29131D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.29157D+04 | -0.21310D+02 | 0.29679D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.29157D+04 | -0.18747D+02 | 0.29814D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 6(1) 36(1) | 0.29679D+04 | -0.86181D+00 | 0.29194D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58785D+04 | -0.23308D+02 | 0.58955D+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 |34(1)> has overlap of 58.1% with state 3 State |33(1)> has overlap of 58.1% with state 4 State |32(1)> has overlap of 75.1% with state 5 State |30(1)> has overlap of 76.9% with state 7 State |29(1)> has overlap of 57.2% with state 8 State |28(1)> has overlap of 57.2% with state 9 State |16(1)> has overlap of 68.8% with state 21 State |15(1)> has overlap of 69.8% with state 22 State |14(1)> has overlap of 69.8% with state 23 State |9(1)> has overlap of 52.4% with state 28 State |4(1)> has overlap of 65.7% with state 33 State |3(1)> has overlap of 64.3% with state 34 State |27(1);26(1)> has overlap of 71.8% with state 101 State |29(1);25(1)> has overlap of 50.2% with state 110 State |30(1);20(1)> has overlap of 71.8% with state 179 State |10(2)> has overlap of 59.2% with state 442 State |4(2)> has overlap of 67.2% with state 597 State |3(2)> has overlap of 67.2% with state 631 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |10(1)> has overlap of 44.4% with state 27 State |5(1)> has overlap of 43.5% with state 32 Highest overlap with available state (28.4% vs 40.3%). State |9(2)> has overlap of 28.4% with state 414 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 3(1) 2981.447 2991.057 4(1) 2967.877 2974.145 5(1) 2915.710 2862.772 6(1) 2886.949 2886.109 8(1) 1765.235 1765.462 9(1) 1458.765 1458.994 10(1) 1458.617 1462.354 11(1) 1390.671 1393.674 12(1) 1381.475 1378.992 13(1) 1361.731 1363.669 14(1) 1323.529 1331.140 15(1) 1309.672 1299.295 16(1) 1263.157 1257.392 17(1) 1156.976 1156.154 18(1) 1103.570 1104.030 19(1) 1081.788 1081.672 20(1) 1028.734 1029.028 22(1) 929.598 929.304 24(1) 757.048 759.307 25(1) 722.928 723.111 26(1) 655.842 654.452 28(1) 564.304 619.583 29(1) 545.643 490.364 30(1) 424.680 477.559 32(1) 239.616 184.981 33(1) 239.848 261.003 34(1) 231.711 210.556 3(2) 5895.539 5911.836 4(2) 5878.503 5862.205 7(2) 3599.589 3600.437 8(2) 3520.661 3519.813 9(2) 2913.097 2937.927 10(2) 2913.047 2926.134 14(2) 2639.440 2640.554 15(2) 2611.987 2610.874 32(2) 380.399 379.953 34(2) 464.209 463.341 35(2) 243.996 244.373 36(2) 18.771 18.394 27(1) 26(1) 1273.862 1275.384 28(1) 24(1) 1317.969 1318.205 29(1) 25(1) 1268.032 1271.340 30(1) 14(1) 1747.328 1747.101 30(1) 20(1) 1453.596 1450.165 31(1) 19(1) 1465.820 1466.233 31(1) 23(1) 1180.656 1181.218 31(1) 25(1) 1105.664 1105.780 32(1) 24(1) 999.439 998.980 33(1) 22(1) 1169.509 1169.768 35(1) 27(1) 742.756 742.150 36(1) 32(1) 219.352 220.016 36(1) 33(1) 266.490 268.368 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.05653 ; Kcal/mol = -0.000 ; KJ/mol = -0.001 Coriolis : cm-1 = -1.26536 ; Kcal/mol = -0.004 ; KJ/mol = -0.015 Anharmonic : cm-1 = -4.06219 ; Kcal/mol = -0.012 ; KJ/mol = -0.049 Total X0 : cm-1 = -5.38409 ; Kcal/mol = -0.015 ; KJ/mol = -0.064 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 23716.74880 ; Kcal/mol = 67.810 ; KJ/mol = 283.715 Anharmonic Pot.: cm-1 = -303.36085 ; Kcal/mol = -0.867 ; KJ/mol = -3.629 Watson+Coriolis: cm-1 = 1.40343 ; Kcal/mol = 0.004 ; KJ/mol = 0.017 Total Anharm : cm-1 = 23414.79137 ; Kcal/mol = 66.946 ; KJ/mol = 280.103 ================================================== 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 0.120237 0.062458 0.043435 Ground State 23716.749 23414.791 0.118137 0.062385 0.043453 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(1) active 3648.023 3505.876 0.118329 0.062300 0.043357 2(1) active 3635.781 3469.939 0.118095 0.062361 0.043429 H 3(1) active 3118.742 2991.057 0.118097 0.062382 0.043452 H 4(1) active 3105.369 2974.145 0.118058 0.062400 0.043456 L 5(1) active 3038.928 2862.772 0.118072 0.062391 0.043456 6(1) active 3010.738 2886.109 0.118243 0.062344 0.043369 7(1) active 1837.820 1804.404 0.118021 0.062279 0.043393 8(1) active 1800.495 1765.462 0.117997 0.062295 0.043396 H 9(1) active 1497.086 1458.994 0.118113 0.062409 0.043476 L 10(1) active 1494.263 1462.354 0.118287 0.062404 0.043448 11(1) active 1422.840 1393.674 0.118157 0.062336 0.043424 12(1) active 1412.230 1378.992 0.118014 0.062327 0.043428 13(1) active 1390.418 1363.669 0.118066 0.062322 0.043413 H 14(1) active 1354.866 1331.140 0.118114 0.062349 0.043436 H 15(1) active 1342.752 1299.295 0.118129 0.062351 0.043484 H 16(1) active 1292.012 1257.392 0.117969 0.062356 0.043371 17(1) active 1191.291 1156.154 0.118172 0.062307 0.043400 18(1) active 1126.763 1104.030 0.118048 0.062351 0.043456 19(1) active 1115.493 1081.672 0.117985 0.062349 0.043451 20(1) active 1048.759 1029.028 0.117942 0.062353 0.043424 21(1) active 989.050 965.468 0.118145 0.062329 0.043449 22(1) active 948.791 929.304 0.118100 0.062335 0.043392 23(1) active 808.639 797.969 0.117970 0.062381 0.043412 24(1) active 763.226 759.307 0.118053 0.062404 0.043469 25(1) active 732.643 723.111 0.117888 0.062395 0.043446 26(1) active 665.119 654.452 0.118255 0.062342 0.043414 27(1) active 629.128 619.347 0.118121 0.062357 0.043411 H 28(1) active 575.378 619.583 0.118078 0.062410 0.043461 H 29(1) active 552.794 490.364 0.118127 0.062355 0.043449 H 30(1) active 443.617 477.559 0.117859 0.062426 0.043507 31(1) active 382.077 383.154 0.118310 0.062377 0.043425 H 32(1) active 365.381 184.981 0.116755 0.062728 0.043842 H 33(1) active 243.160 261.003 0.118069 0.062474 0.043448 H 34(1) active 221.221 210.556 0.118119 0.062319 0.043404 35(1) active 134.694 122.845 0.117706 0.062491 0.043561 36(1) active 93.913 27.816 0.117279 0.062631 0.043718 Overtones --------- Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(2) 7296.045 6869.083 0.118521 0.062216 0.043261 2(2) 7271.562 6801.504 0.118052 0.062337 0.043405 H 3(2) 6237.483 5911.836 0.118057 0.062379 0.043451 H 4(2) 6210.738 5862.205 0.117978 0.062414 0.043459 5(2) 6077.856 5796.006 0.118007 0.062397 0.043460 6(2) 6021.476 5645.746 0.118348 0.062302 0.043286 7(2) 3675.640 3600.437 0.117904 0.062173 0.043333 8(2) 3600.990 3519.813 0.117856 0.062205 0.043339 L 9(2) 2994.173 2937.927 0.118088 0.062433 0.043499 H 10(2) 2988.526 2926.134 0.118437 0.062423 0.043444 11(2) 2845.679 2774.481 0.118176 0.062288 0.043396 12(2) 2824.461 2753.492 0.117892 0.062268 0.043403 13(2) 2780.835 2719.105 0.117994 0.062259 0.043373 14(2) 2709.733 2640.554 0.118090 0.062314 0.043419 15(2) 2685.504 2610.874 0.118121 0.062317 0.043516 16(2) 2584.023 2519.500 0.117800 0.062327 0.043290 17(2) 2382.583 2309.456 0.118206 0.062229 0.043347 18(2) 2253.526 2201.645 0.117958 0.062318 0.043460 19(2) 2230.985 2157.071 0.117833 0.062312 0.043450 20(2) 2097.519 2055.716 0.117747 0.062321 0.043396 21(2) 1978.101 1928.867 0.118152 0.062273 0.043445 22(2) 1897.583 1857.738 0.118062 0.062286 0.043332 23(2) 1617.277 1594.091 0.117802 0.062377 0.043371 24(2) 1526.452 1514.278 0.117968 0.062422 0.043485 25(2) 1465.285 1444.738 0.117638 0.062405 0.043439 26(2) 1330.237 1310.104 0.118372 0.062298 0.043375 27(2) 1258.256 1237.765 0.118105 0.062328 0.043370 28(2) 1150.757 1129.255 0.118020 0.062436 0.043470 29(2) 1105.588 1089.669 0.118117 0.062324 0.043446 30(2) 887.233 846.467 0.117580 0.062467 0.043561 31(2) 764.155 765.858 0.118482 0.062370 0.043398 32(2) 730.762 379.953 0.115372 0.063072 0.044231 33(2) 486.319 480.334 0.118002 0.062562 0.043444 34(2) 442.442 463.341 0.118102 0.062253 0.043356 35(2) 269.387 244.373 0.117274 0.062597 0.043669 36(2) 187.825 18.394 0.116421 0.062876 0.043983 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 2(1) 1(1) 7283.804 6974.224 0.118286 0.062276 0.043333 3(1) 1(1) 6766.764 6487.549 0.118289 0.062297 0.043356 3(1) 2(1) 6754.523 6451.432 0.118055 0.062358 0.043428 4(1) 1(1) 6753.391 6474.249 0.118249 0.062315 0.043360 4(1) 2(1) 6741.150 6437.755 0.118015 0.062376 0.043432 4(1) 3(1) 6224.110 5914.810 0.118018 0.062396 0.043455 5(1) 1(1) 6686.951 6422.008 0.118264 0.062306 0.043360 5(1) 2(1) 6674.709 6385.632 0.118029 0.062367 0.043432 5(1) 3(1) 6157.669 5838.522 0.118032 0.062388 0.043455 5(1) 4(1) 6144.297 5802.112 0.117992 0.062406 0.043459 6(1) 1(1) 6658.761 6391.699 0.118434 0.062259 0.043274 6(1) 2(1) 6646.519 6356.923 0.118200 0.062320 0.043345 6(1) 3(1) 6129.479 5867.124 0.118203 0.062341 0.043368 6(1) 4(1) 6116.107 5852.093 0.118163 0.062358 0.043372 6(1) 5(1) 6049.666 5801.780 0.118177 0.062350 0.043373 7(1) 1(1) 5485.843 5311.070 0.118212 0.062194 0.043297 7(1) 2(1) 5473.601 5273.439 0.117978 0.062255 0.043369 7(1) 3(1) 4956.562 4785.959 0.117981 0.062276 0.043392 7(1) 4(1) 4943.189 4772.407 0.117941 0.062293 0.043396 7(1) 5(1) 4876.748 4720.153 0.117955 0.062285 0.043397 7(1) 6(1) 4848.558 4691.541 0.118126 0.062237 0.043310 8(1) 1(1) 5448.518 5272.296 0.118188 0.062210 0.043300 8(1) 2(1) 5436.276 5236.402 0.117954 0.062271 0.043372 8(1) 3(1) 4919.237 4746.890 0.117957 0.062292 0.043395 8(1) 4(1) 4905.864 4733.287 0.117917 0.062310 0.043399 8(1) 5(1) 4839.423 4680.978 0.117931 0.062301 0.043399 8(1) 6(1) 4811.233 4652.721 0.118102 0.062254 0.043313 8(1) 7(1) 3638.315 3552.488 0.117880 0.062189 0.043336 9(1) 1(1) 5145.109 4964.569 0.118304 0.062324 0.043380 9(1) 2(1) 5132.867 4928.637 0.118070 0.062385 0.043452 9(1) 3(1) 4615.828 4432.158 0.118073 0.062406 0.043475 9(1) 4(1) 4602.455 4411.789 0.118033 0.062424 0.043479 9(1) 5(1) 4536.014 4355.247 0.118047 0.062415 0.043479 9(1) 6(1) 4507.824 4346.694 0.118218 0.062368 0.043393 9(1) 7(1) 3334.907 3263.078 0.117996 0.062303 0.043416 9(1) 8(1) 3297.581 3223.916 0.117972 0.062319 0.043419 10(1) 1(1) 5142.286 4964.029 0.118479 0.062319 0.043353 10(1) 2(1) 5130.044 4928.471 0.118244 0.062380 0.043424 10(1) 3(1) 4613.004 4425.872 0.118247 0.062401 0.043447 10(1) 4(1) 4599.632 4416.822 0.118207 0.062418 0.043451 10(1) 5(1) 4533.191 4357.054 0.118222 0.062410 0.043452 10(1) 6(1) 4505.001 4346.071 0.118392 0.062363 0.043365 10(1) 7(1) 3332.083 3262.869 0.118170 0.062298 0.043389 10(1) 8(1) 3294.758 3223.728 0.118146 0.062314 0.043391 10(1) 9(1) 2991.349 2913.126 0.118262 0.062428 0.043472 11(1) 1(1) 5070.862 4890.897 0.118348 0.062252 0.043328 11(1) 2(1) 5058.621 4860.034 0.118114 0.062312 0.043400 11(1) 3(1) 4541.581 4368.712 0.118117 0.062333 0.043423 11(1) 4(1) 4528.208 4356.977 0.118077 0.062351 0.043427 11(1) 5(1) 4461.768 4309.303 0.118091 0.062342 0.043428 11(1) 6(1) 4433.577 4277.544 0.118262 0.062295 0.043341 11(1) 7(1) 3260.660 3192.383 0.118040 0.062230 0.043365 11(1) 8(1) 3223.335 3154.357 0.118016 0.062246 0.043367 11(1) 9(1) 2919.926 2847.832 0.118132 0.062360 0.043448 11(1) 10(1) 2917.103 2846.562 0.118306 0.062355 0.043420 12(1) 1(1) 5060.253 4886.651 0.118206 0.062242 0.043332 12(1) 2(1) 5048.012 4850.756 0.117972 0.062303 0.043404 12(1) 3(1) 4530.972 4357.565 0.117974 0.062324 0.043427 12(1) 4(1) 4517.599 4345.502 0.117935 0.062341 0.043431 12(1) 5(1) 4451.158 4306.598 0.117949 0.062333 0.043431 12(1) 6(1) 4422.968 4268.186 0.118120 0.062285 0.043344 12(1) 7(1) 3250.051 3184.707 0.117898 0.062220 0.043368 12(1) 8(1) 3212.725 3146.105 0.117874 0.062237 0.043371 12(1) 9(1) 2909.317 2836.524 0.117990 0.062351 0.043451 12(1) 10(1) 2906.493 2836.642 0.118164 0.062346 0.043423 12(1) 11(1) 2835.070 2764.158 0.118034 0.062278 0.043399 13(1) 1(1) 5038.440 4862.467 0.118257 0.062237 0.043317 13(1) 2(1) 5026.199 4829.902 0.118023 0.062298 0.043389 13(1) 3(1) 4509.159 4342.244 0.118026 0.062319 0.043412 13(1) 4(1) 4495.786 4329.140 0.117986 0.062336 0.043416 13(1) 5(1) 4429.345 4278.881 0.118000 0.062328 0.043416 13(1) 6(1) 4401.155 4252.974 0.118171 0.062280 0.043330 13(1) 7(1) 3228.238 3165.141 0.117949 0.062216 0.043353 13(1) 8(1) 3190.913 3124.368 0.117925 0.062232 0.043356 13(1) 9(1) 2887.504 2819.750 0.118041 0.062346 0.043436 13(1) 10(1) 2884.680 2818.477 0.118215 0.062341 0.043409 13(1) 11(1) 2813.257 2748.553 0.118085 0.062273 0.043384 13(1) 12(1) 2802.648 2737.960 0.117943 0.062263 0.043388 14(1) 1(1) 5002.889 4829.181 0.118305 0.062265 0.043340 14(1) 2(1) 4990.648 4785.803 0.118071 0.062325 0.043412 14(1) 3(1) 4473.608 4304.822 0.118074 0.062346 0.043435 14(1) 4(1) 4460.235 4291.279 0.118034 0.062364 0.043439 14(1) 5(1) 4393.794 4239.063 0.118049 0.062355 0.043439 14(1) 6(1) 4365.604 4210.538 0.118219 0.062308 0.043353 14(1) 7(1) 3192.687 3125.458 0.117997 0.062243 0.043376 14(1) 8(1) 3155.361 3084.805 0.117973 0.062259 0.043379 14(1) 9(1) 2851.953 2781.495 0.118089 0.062373 0.043459 14(1) 10(1) 2849.129 2781.625 0.118264 0.062368 0.043431 14(1) 11(1) 2777.706 2713.467 0.118133 0.062301 0.043407 14(1) 12(1) 2767.097 2703.670 0.117991 0.062291 0.043411 14(1) 13(1) 2745.284 2680.985 0.118042 0.062286 0.043396 15(1) 1(1) 4990.775 4814.788 0.118321 0.062266 0.043389 15(1) 2(1) 4978.533 4774.355 0.118087 0.062327 0.043460 15(1) 3(1) 4461.494 4291.077 0.118089 0.062348 0.043483 15(1) 4(1) 4448.121 4277.442 0.118050 0.062366 0.043487 15(1) 5(1) 4381.680 4224.991 0.118064 0.062357 0.043488 15(1) 6(1) 4353.490 4198.684 0.118235 0.062310 0.043401 15(1) 7(1) 3180.572 3112.176 0.118013 0.062245 0.043425 15(1) 8(1) 3143.247 3072.381 0.117989 0.062261 0.043428 15(1) 9(1) 2839.838 2767.122 0.118105 0.062375 0.043508 15(1) 10(1) 2837.015 2766.593 0.118279 0.062370 0.043480 15(1) 11(1) 2765.592 2699.235 0.118149 0.062302 0.043456 15(1) 12(1) 2754.982 2689.500 0.118006 0.062293 0.043459 15(1) 13(1) 2733.170 2665.089 0.118058 0.062288 0.043445 15(1) 14(1) 2697.618 2622.531 0.118106 0.062315 0.043468 16(1) 1(1) 4940.034 4765.988 0.118160 0.062271 0.043276 16(1) 2(1) 4927.793 4730.511 0.117926 0.062332 0.043347 16(1) 3(1) 4410.753 4243.828 0.117929 0.062353 0.043370 16(1) 4(1) 4397.380 4230.207 0.117889 0.062371 0.043374 16(1) 5(1) 4330.939 4178.148 0.117903 0.062362 0.043375 16(1) 6(1) 4302.749 4151.982 0.118074 0.062315 0.043288 16(1) 7(1) 3129.832 3065.143 0.117852 0.062250 0.043312 16(1) 8(1) 3092.507 3026.612 0.117828 0.062266 0.043315 16(1) 9(1) 2789.098 2720.359 0.117944 0.062380 0.043395 16(1) 10(1) 2786.274 2719.657 0.118118 0.062375 0.043367 16(1) 11(1) 2714.851 2647.890 0.117988 0.062307 0.043343 16(1) 12(1) 2704.242 2642.247 0.117846 0.062298 0.043346 16(1) 13(1) 2682.429 2622.132 0.117897 0.062293 0.043332 16(1) 14(1) 2646.878 2585.229 0.117945 0.062320 0.043355 16(1) 15(1) 2634.764 2570.985 0.117961 0.062322 0.043403 17(1) 1(1) 4839.314 4660.647 0.118363 0.062223 0.043304 17(1) 2(1) 4827.073 4623.805 0.118129 0.062283 0.043376 17(1) 3(1) 4310.033 4138.255 0.118132 0.062304 0.043399 17(1) 4(1) 4296.660 4124.869 0.118092 0.062322 0.043403 17(1) 5(1) 4230.219 4072.611 0.118106 0.062313 0.043403 17(1) 6(1) 4202.029 4035.960 0.118277 0.062266 0.043317 17(1) 7(1) 3029.112 2959.292 0.118055 0.062201 0.043340 17(1) 8(1) 2991.787 2916.928 0.118031 0.062217 0.043343 17(1) 9(1) 2688.378 2615.378 0.118147 0.062331 0.043423 17(1) 10(1) 2685.554 2615.171 0.118321 0.062326 0.043395 17(1) 11(1) 2614.131 2545.341 0.118191 0.062259 0.043371 17(1) 12(1) 2603.522 2536.051 0.118049 0.062249 0.043375 17(1) 13(1) 2581.709 2513.420 0.118100 0.062244 0.043360 17(1) 14(1) 2546.158 2477.678 0.118148 0.062272 0.043383 17(1) 15(1) 2534.044 2464.722 0.118164 0.062273 0.043432 17(1) 16(1) 2483.303 2416.037 0.118003 0.062278 0.043318 18(1) 1(1) 4774.786 4604.567 0.118239 0.062267 0.043361 18(1) 2(1) 4762.544 4573.132 0.118005 0.062327 0.043432 18(1) 3(1) 4245.504 4081.926 0.118008 0.062348 0.043455 18(1) 4(1) 4232.132 4070.671 0.117968 0.062366 0.043459 18(1) 5(1) 4165.691 4018.096 0.117982 0.062357 0.043460 18(1) 6(1) 4137.501 3989.108 0.118153 0.062310 0.043373 18(1) 7(1) 2964.583 2906.674 0.117931 0.062245 0.043397 18(1) 8(1) 2927.258 2867.949 0.117907 0.062261 0.043400 18(1) 9(1) 2623.849 2561.902 0.118023 0.062375 0.043480 18(1) 10(1) 2621.026 2561.234 0.118197 0.062370 0.043452 18(1) 11(1) 2549.603 2490.651 0.118067 0.062303 0.043428 18(1) 12(1) 2538.993 2482.792 0.117925 0.062293 0.043431 18(1) 13(1) 2517.181 2463.871 0.117976 0.062288 0.043417 18(1) 14(1) 2481.629 2426.335 0.118024 0.062316 0.043440 18(1) 15(1) 2469.515 2411.573 0.118040 0.062317 0.043488 18(1) 16(1) 2418.775 2364.223 0.117879 0.062322 0.043375 18(1) 17(1) 2318.054 2259.141 0.118082 0.062274 0.043404 19(1) 1(1) 4763.515 4589.039 0.118177 0.062264 0.043356 19(1) 2(1) 4751.274 4551.582 0.117943 0.062324 0.043427 19(1) 3(1) 4234.234 4062.150 0.117945 0.062345 0.043451 19(1) 4(1) 4220.862 4047.507 0.117906 0.062363 0.043454 19(1) 5(1) 4154.421 3995.475 0.117920 0.062355 0.043455 19(1) 6(1) 4126.231 3969.516 0.118091 0.062307 0.043368 19(1) 7(1) 2953.313 2885.890 0.117869 0.062242 0.043392 19(1) 8(1) 2915.988 2846.932 0.117845 0.062258 0.043395 19(1) 9(1) 2612.579 2537.582 0.117961 0.062373 0.043475 19(1) 10(1) 2609.756 2537.794 0.118135 0.062367 0.043447 19(1) 11(1) 2538.332 2469.508 0.118005 0.062300 0.043423 19(1) 12(1) 2527.723 2459.347 0.117862 0.062290 0.043427 19(1) 13(1) 2505.910 2441.403 0.117914 0.062285 0.043412 19(1) 14(1) 2470.359 2403.326 0.117962 0.062313 0.043435 19(1) 15(1) 2458.245 2388.802 0.117977 0.062314 0.043483 19(1) 16(1) 2407.504 2343.668 0.117817 0.062320 0.043370 19(1) 17(1) 2306.784 2236.559 0.118020 0.062271 0.043399 19(1) 18(1) 2242.256 2183.176 0.117896 0.062315 0.043455 20(1) 1(1) 4696.782 4533.336 0.118134 0.062268 0.043329 20(1) 2(1) 4684.540 4497.584 0.117900 0.062329 0.043400 20(1) 3(1) 4167.501 4009.458 0.117902 0.062350 0.043423 20(1) 4(1) 4154.128 3994.209 0.117863 0.062368 0.043427 20(1) 5(1) 4087.687 3942.524 0.117877 0.062359 0.043428 20(1) 6(1) 4059.497 3912.482 0.118048 0.062312 0.043341 20(1) 7(1) 2886.580 2832.190 0.117826 0.062247 0.043365 20(1) 8(1) 2849.254 2793.355 0.117802 0.062263 0.043368 20(1) 9(1) 2545.846 2484.587 0.117918 0.062377 0.043448 20(1) 10(1) 2543.022 2485.111 0.118092 0.062372 0.043420 20(1) 11(1) 2471.599 2419.075 0.117962 0.062304 0.043396 20(1) 12(1) 2460.990 2408.039 0.117819 0.062295 0.043399 20(1) 13(1) 2439.177 2388.293 0.117871 0.062290 0.043385 20(1) 14(1) 2403.626 2349.963 0.117919 0.062317 0.043408 20(1) 15(1) 2391.511 2335.829 0.117934 0.062319 0.043456 20(1) 16(1) 2340.771 2290.346 0.117774 0.062324 0.043343 20(1) 17(1) 2240.051 2184.259 0.117977 0.062275 0.043372 20(1) 18(1) 2175.522 2130.491 0.117853 0.062319 0.043428 20(1) 19(1) 2164.252 2106.802 0.117790 0.062317 0.043423 21(1) 1(1) 4637.073 4468.871 0.118336 0.062244 0.043353 21(1) 2(1) 4624.831 4431.350 0.118102 0.062305 0.043425 21(1) 3(1) 4107.792 3946.424 0.118105 0.062326 0.043448 21(1) 4(1) 4094.419 3933.355 0.118065 0.062343 0.043452 21(1) 5(1) 4027.978 3881.042 0.118080 0.062335 0.043452 21(1) 6(1) 3999.788 3852.327 0.118250 0.062287 0.043366 21(1) 7(1) 2826.871 2768.856 0.118028 0.062223 0.043389 21(1) 8(1) 2789.545 2729.410 0.118004 0.062239 0.043392 21(1) 9(1) 2486.137 2423.748 0.118120 0.062353 0.043472 21(1) 10(1) 2483.313 2423.627 0.118294 0.062348 0.043445 21(1) 11(1) 2411.890 2353.644 0.118164 0.062280 0.043420 21(1) 12(1) 2401.281 2345.557 0.118022 0.062270 0.043424 21(1) 13(1) 2379.468 2326.362 0.118073 0.062266 0.043409 21(1) 14(1) 2343.917 2285.812 0.118121 0.062293 0.043432 21(1) 15(1) 2331.802 2269.918 0.118137 0.062295 0.043481 21(1) 16(1) 2281.062 2227.747 0.117976 0.062300 0.043368 21(1) 17(1) 2180.342 2119.173 0.118179 0.062251 0.043396 21(1) 18(1) 2115.813 2068.096 0.118055 0.062295 0.043453 21(1) 19(1) 2104.543 2046.125 0.117993 0.062292 0.043448 21(1) 20(1) 2037.810 1993.154 0.117950 0.062297 0.043421 22(1) 1(1) 4596.814 4434.238 0.118291 0.062251 0.043297 22(1) 2(1) 4584.572 4397.787 0.118057 0.062311 0.043368 22(1) 3(1) 4067.533 3908.175 0.118060 0.062332 0.043391 22(1) 4(1) 4054.160 3896.764 0.118020 0.062350 0.043395 22(1) 5(1) 3987.719 3844.324 0.118035 0.062341 0.043396 22(1) 6(1) 3959.529 3817.219 0.118205 0.062294 0.043309 22(1) 7(1) 2786.612 2732.919 0.117983 0.062229 0.043333 22(1) 8(1) 2749.286 2694.148 0.117959 0.062245 0.043335 22(1) 9(1) 2445.878 2386.102 0.118075 0.062359 0.043416 22(1) 10(1) 2443.054 2386.180 0.118250 0.062354 0.043388 22(1) 11(1) 2371.631 2319.333 0.118119 0.062287 0.043364 22(1) 12(1) 2361.022 2309.542 0.117977 0.062277 0.043367 22(1) 13(1) 2339.209 2289.564 0.118028 0.062272 0.043353 22(1) 14(1) 2303.658 2252.435 0.118076 0.062300 0.043375 22(1) 15(1) 2291.543 2238.673 0.118092 0.062301 0.043424 22(1) 16(1) 2240.803 2189.560 0.117931 0.062306 0.043311 22(1) 17(1) 2140.083 2084.878 0.118134 0.062258 0.043339 22(1) 18(1) 2075.554 2029.635 0.118010 0.062302 0.043396 22(1) 19(1) 2064.284 2009.711 0.117948 0.062299 0.043391 22(1) 20(1) 1997.551 1957.506 0.117905 0.062304 0.043364 22(1) 21(1) 1937.842 1893.548 0.118107 0.062279 0.043389 23(1) 1(1) 4456.661 4302.788 0.118161 0.062296 0.043316 23(1) 2(1) 4444.420 4266.483 0.117927 0.062357 0.043388 23(1) 3(1) 3927.380 3778.705 0.117930 0.062378 0.043411 23(1) 4(1) 3914.007 3764.642 0.117890 0.062395 0.043415 23(1) 5(1) 3847.567 3712.812 0.117905 0.062387 0.043415 23(1) 6(1) 3819.376 3683.916 0.118075 0.062339 0.043328 23(1) 7(1) 2646.459 2602.262 0.117853 0.062275 0.043352 23(1) 8(1) 2609.134 2562.975 0.117829 0.062291 0.043355 23(1) 9(1) 2305.725 2254.820 0.117945 0.062405 0.043435 23(1) 10(1) 2302.902 2255.686 0.118120 0.062400 0.043407 23(1) 11(1) 2231.478 2187.785 0.117989 0.062332 0.043383 23(1) 12(1) 2220.869 2178.933 0.117847 0.062322 0.043387 23(1) 13(1) 2199.056 2158.805 0.117898 0.062318 0.043372 23(1) 14(1) 2163.505 2119.626 0.117946 0.062345 0.043395 23(1) 15(1) 2151.391 2106.389 0.117962 0.062347 0.043443 23(1) 16(1) 2100.650 2058.777 0.117801 0.062352 0.043330 23(1) 17(1) 1999.930 1953.127 0.118004 0.062303 0.043359 23(1) 18(1) 1935.402 1901.810 0.117880 0.062347 0.043416 23(1) 19(1) 1924.131 1879.061 0.117818 0.062344 0.043411 23(1) 20(1) 1857.398 1826.810 0.117775 0.062349 0.043383 23(1) 21(1) 1797.689 1762.172 0.117977 0.062325 0.043408 23(1) 22(1) 1757.430 1727.145 0.117932 0.062331 0.043351 24(1) 1(1) 4411.249 4262.586 0.118244 0.062319 0.043373 24(1) 2(1) 4399.007 4226.096 0.118010 0.062380 0.043445 24(1) 3(1) 3881.968 3738.420 0.118013 0.062401 0.043468 24(1) 4(1) 3868.595 3724.807 0.117973 0.062418 0.043472 24(1) 5(1) 3802.154 3672.669 0.117987 0.062410 0.043472 24(1) 6(1) 3773.964 3643.960 0.118158 0.062362 0.043386 24(1) 7(1) 2601.046 2558.497 0.117936 0.062297 0.043409 24(1) 8(1) 2563.721 2520.372 0.117912 0.062314 0.043412 24(1) 9(1) 2260.313 2215.770 0.118028 0.062428 0.043492 24(1) 10(1) 2257.489 2215.435 0.118202 0.062423 0.043464 24(1) 11(1) 2186.066 2146.452 0.118072 0.062355 0.043440 24(1) 12(1) 2175.457 2137.616 0.117930 0.062345 0.043444 24(1) 13(1) 2153.644 2117.750 0.117981 0.062340 0.043429 24(1) 14(1) 2118.093 2085.993 0.118029 0.062368 0.043452 24(1) 15(1) 2105.978 2066.153 0.118045 0.062370 0.043501 24(1) 16(1) 2055.238 2020.604 0.117884 0.062375 0.043388 24(1) 17(1) 1954.518 1909.640 0.118087 0.062326 0.043416 24(1) 18(1) 1889.989 1860.398 0.117963 0.062370 0.043473 24(1) 19(1) 1878.719 1838.367 0.117901 0.062367 0.043468 24(1) 20(1) 1811.986 1785.367 0.117858 0.062372 0.043441 24(1) 21(1) 1752.277 1720.089 0.118060 0.062347 0.043465 24(1) 22(1) 1712.018 1686.208 0.118015 0.062354 0.043409 24(1) 23(1) 1571.865 1554.803 0.117885 0.062400 0.043428 25(1) 1(1) 4380.665 4228.415 0.118079 0.062310 0.043350 25(1) 2(1) 4368.424 4191.469 0.117845 0.062371 0.043422 25(1) 3(1) 3851.384 3703.980 0.117848 0.062392 0.043445 25(1) 4(1) 3838.011 3690.368 0.117808 0.062410 0.043449 25(1) 5(1) 3771.570 3638.316 0.117823 0.062401 0.043449 25(1) 6(1) 3743.380 3610.285 0.117993 0.062354 0.043363 25(1) 7(1) 2570.463 2524.839 0.117771 0.062289 0.043386 25(1) 8(1) 2533.138 2486.182 0.117747 0.062305 0.043389 25(1) 9(1) 2229.729 2181.181 0.117863 0.062419 0.043469 25(1) 10(1) 2226.905 2181.402 0.118038 0.062414 0.043441 25(1) 11(1) 2155.482 2112.654 0.117907 0.062346 0.043417 25(1) 12(1) 2144.873 2103.887 0.117765 0.062337 0.043421 25(1) 13(1) 2123.060 2083.084 0.117816 0.062332 0.043406 25(1) 14(1) 2087.509 2045.728 0.117864 0.062359 0.043429 25(1) 15(1) 2075.395 2033.745 0.117880 0.062361 0.043478 25(1) 16(1) 2024.654 1984.429 0.117719 0.062366 0.043365 25(1) 17(1) 1923.934 1879.652 0.117922 0.062317 0.043393 25(1) 18(1) 1859.406 1826.348 0.117798 0.062361 0.043450 25(1) 19(1) 1848.135 1804.260 0.117736 0.062359 0.043445 25(1) 20(1) 1781.402 1751.443 0.117693 0.062363 0.043418 25(1) 21(1) 1721.693 1687.751 0.117895 0.062339 0.043442 25(1) 22(1) 1681.434 1651.584 0.117850 0.062345 0.043385 25(1) 23(1) 1541.281 1521.513 0.117720 0.062391 0.043405 25(1) 24(1) 1495.869 1480.200 0.117803 0.062414 0.043462 26(1) 1(1) 4313.141 4160.745 0.118446 0.062257 0.043318 26(1) 2(1) 4300.900 4124.973 0.118212 0.062318 0.043390 26(1) 3(1) 3783.860 3636.900 0.118215 0.062339 0.043413 26(1) 4(1) 3770.487 3623.728 0.118175 0.062356 0.043417 26(1) 5(1) 3704.046 3571.505 0.118190 0.062348 0.043417 26(1) 6(1) 3675.856 3541.597 0.118360 0.062300 0.043331 26(1) 7(1) 2502.939 2456.916 0.118138 0.062235 0.043354 26(1) 8(1) 2465.614 2419.387 0.118114 0.062252 0.043357 26(1) 9(1) 2162.205 2114.086 0.118230 0.062366 0.043437 26(1) 10(1) 2159.381 2114.638 0.118405 0.062361 0.043409 26(1) 11(1) 2087.958 2045.080 0.118274 0.062293 0.043385 26(1) 12(1) 2077.349 2036.672 0.118132 0.062283 0.043389 26(1) 13(1) 2055.536 2016.482 0.118183 0.062278 0.043374 26(1) 14(1) 2019.985 1978.345 0.118231 0.062306 0.043397 26(1) 15(1) 2007.871 1965.928 0.118247 0.062308 0.043446 26(1) 16(1) 1957.130 1918.649 0.118086 0.062313 0.043332 26(1) 17(1) 1856.410 1812.789 0.118289 0.062264 0.043361 26(1) 18(1) 1791.881 1759.237 0.118165 0.062308 0.043418 26(1) 19(1) 1780.611 1737.116 0.118103 0.062305 0.043413 26(1) 20(1) 1713.878 1684.660 0.118060 0.062310 0.043386 26(1) 21(1) 1654.169 1620.770 0.118262 0.062285 0.043410 26(1) 22(1) 1613.910 1585.303 0.118217 0.062292 0.043353 26(1) 23(1) 1473.757 1452.905 0.118087 0.062337 0.043373 26(1) 24(1) 1428.345 1414.176 0.118170 0.062360 0.043430 26(1) 25(1) 1397.761 1379.195 0.118005 0.062352 0.043407 27(1) 1(1) 4277.151 4124.444 0.118313 0.062272 0.043315 27(1) 2(1) 4264.909 4088.712 0.118079 0.062333 0.043387 27(1) 3(1) 3747.870 3600.632 0.118081 0.062354 0.043410 27(1) 4(1) 3734.497 3587.054 0.118042 0.062371 0.043414 27(1) 5(1) 3668.056 3534.948 0.118056 0.062363 0.043415 27(1) 6(1) 3639.866 3506.315 0.118227 0.062315 0.043328 27(1) 7(1) 2466.948 2424.402 0.118005 0.062250 0.043352 27(1) 8(1) 2429.623 2380.600 0.117981 0.062267 0.043354 27(1) 9(1) 2126.214 2077.831 0.118097 0.062381 0.043435 27(1) 10(1) 2123.391 2077.861 0.118271 0.062376 0.043407 27(1) 11(1) 2051.968 2009.517 0.118141 0.062308 0.043383 27(1) 12(1) 2041.358 2000.758 0.117998 0.062298 0.043386 27(1) 13(1) 2019.546 1980.295 0.118050 0.062293 0.043372 27(1) 14(1) 1983.994 1940.276 0.118098 0.062321 0.043394 27(1) 15(1) 1971.880 1928.110 0.118113 0.062323 0.043443 27(1) 16(1) 1921.140 1881.374 0.117953 0.062328 0.043330 27(1) 17(1) 1820.420 1775.166 0.118156 0.062279 0.043358 27(1) 18(1) 1755.891 1722.348 0.118032 0.062323 0.043415 27(1) 19(1) 1744.621 1700.957 0.117969 0.062320 0.043410 27(1) 20(1) 1677.887 1647.564 0.117926 0.062325 0.043383 27(1) 21(1) 1618.178 1583.633 0.118129 0.062300 0.043408 27(1) 22(1) 1577.919 1548.513 0.118084 0.062307 0.043351 27(1) 23(1) 1437.767 1417.273 0.117954 0.062352 0.043370 27(1) 24(1) 1392.354 1375.915 0.118037 0.062375 0.043427 27(1) 25(1) 1361.771 1343.354 0.117872 0.062367 0.043404 H 27(1) 26(1) 1294.247 1275.384 0.118239 0.062313 0.043372 28(1) 1(1) 4223.401 4070.839 0.118270 0.062326 0.043366 28(1) 2(1) 4211.159 4027.264 0.118036 0.062386 0.043437 28(1) 3(1) 3694.120 3545.633 0.118039 0.062407 0.043460 28(1) 4(1) 3680.747 3531.903 0.117999 0.062425 0.043464 28(1) 5(1) 3614.306 3479.804 0.118013 0.062416 0.043465 28(1) 6(1) 3586.116 3451.553 0.118184 0.062369 0.043378 28(1) 7(1) 2413.199 2367.621 0.117962 0.062304 0.043402 28(1) 8(1) 2375.873 2327.452 0.117938 0.062320 0.043405 28(1) 9(1) 2072.465 2022.839 0.118054 0.062434 0.043485 28(1) 10(1) 2069.641 2022.566 0.118228 0.062429 0.043457 28(1) 11(1) 1998.218 1955.533 0.118098 0.062362 0.043433 28(1) 12(1) 1987.609 1945.806 0.117956 0.062352 0.043436 28(1) 13(1) 1965.796 1926.288 0.118007 0.062347 0.043422 28(1) 14(1) 1930.245 1891.184 0.118055 0.062375 0.043445 28(1) 15(1) 1918.130 1874.826 0.118071 0.062376 0.043493 28(1) 16(1) 1867.390 1828.125 0.117910 0.062381 0.043380 28(1) 17(1) 1766.670 1720.220 0.118113 0.062333 0.043408 28(1) 18(1) 1702.141 1666.451 0.117989 0.062377 0.043465 28(1) 19(1) 1690.871 1645.098 0.117927 0.062374 0.043460 28(1) 20(1) 1624.138 1592.870 0.117884 0.062379 0.043433 28(1) 21(1) 1564.429 1528.667 0.118086 0.062354 0.043458 28(1) 22(1) 1524.170 1493.644 0.118041 0.062361 0.043401 28(1) 23(1) 1384.017 1361.113 0.117911 0.062406 0.043420 28(1) 24(1) 1338.605 1318.205 0.117994 0.062429 0.043478 28(1) 25(1) 1308.021 1285.180 0.117829 0.062420 0.043455 28(1) 26(1) 1240.497 1219.152 0.118196 0.062367 0.043422 28(1) 27(1) 1204.506 1182.443 0.118063 0.062382 0.043420 29(1) 1(1) 4200.816 4050.695 0.118319 0.062270 0.043353 29(1) 2(1) 4188.575 4005.233 0.118084 0.062331 0.043425 29(1) 3(1) 3671.535 3527.147 0.118087 0.062352 0.043448 29(1) 4(1) 3658.163 3513.487 0.118047 0.062369 0.043452 29(1) 5(1) 3591.722 3461.341 0.118062 0.062361 0.043453 29(1) 6(1) 3563.532 3432.058 0.118232 0.062313 0.043366 29(1) 7(1) 2390.614 2349.455 0.118010 0.062248 0.043390 29(1) 8(1) 2353.289 2309.800 0.117986 0.062265 0.043392 29(1) 9(1) 2049.880 2004.174 0.118102 0.062379 0.043473 29(1) 10(1) 2047.057 2004.081 0.118277 0.062374 0.043445 29(1) 11(1) 1975.633 1936.761 0.118146 0.062306 0.043421 29(1) 12(1) 1965.024 1927.252 0.118004 0.062296 0.043424 29(1) 13(1) 1943.211 1907.407 0.118055 0.062291 0.043410 29(1) 14(1) 1907.660 1871.300 0.118104 0.062319 0.043432 29(1) 15(1) 1895.546 1856.560 0.118119 0.062321 0.043481 29(1) 16(1) 1844.805 1809.207 0.117958 0.062326 0.043368 29(1) 17(1) 1744.085 1701.289 0.118162 0.062277 0.043396 29(1) 18(1) 1679.557 1649.581 0.118037 0.062321 0.043453 29(1) 19(1) 1668.287 1627.089 0.117975 0.062318 0.043448 29(1) 20(1) 1601.553 1573.865 0.117932 0.062323 0.043421 29(1) 21(1) 1541.844 1507.306 0.118135 0.062298 0.043446 29(1) 22(1) 1501.585 1475.017 0.118090 0.062305 0.043389 29(1) 23(1) 1361.432 1344.937 0.117960 0.062351 0.043408 29(1) 24(1) 1316.020 1299.605 0.118042 0.062373 0.043465 H 29(1) 25(1) 1285.436 1271.340 0.117878 0.062365 0.043442 29(1) 26(1) 1217.912 1202.412 0.118245 0.062311 0.043410 29(1) 27(1) 1181.922 1161.771 0.118111 0.062326 0.043408 29(1) 28(1) 1128.172 1108.817 0.118068 0.062380 0.043458 30(1) 1(1) 4091.639 3932.234 0.118050 0.062341 0.043411 30(1) 2(1) 4079.398 3894.474 0.117816 0.062402 0.043483 30(1) 3(1) 3562.358 3405.902 0.117819 0.062423 0.043506 30(1) 4(1) 3548.985 3392.274 0.117779 0.062440 0.043510 30(1) 5(1) 3482.544 3340.119 0.117793 0.062432 0.043510 30(1) 6(1) 3454.354 3313.518 0.117964 0.062384 0.043423 30(1) 7(1) 2281.437 2228.943 0.117742 0.062320 0.043447 30(1) 8(1) 2244.112 2188.964 0.117718 0.062336 0.043450 30(1) 9(1) 1940.703 1883.323 0.117834 0.062450 0.043530 30(1) 10(1) 1937.879 1883.075 0.118008 0.062445 0.043502 30(1) 11(1) 1866.456 1814.269 0.117878 0.062377 0.043478 30(1) 12(1) 1855.847 1806.039 0.117736 0.062367 0.043482 30(1) 13(1) 1834.034 1785.150 0.117787 0.062363 0.043467 30(1) 14(1) 1798.483 1747.101 0.117835 0.062390 0.043490 30(1) 15(1) 1786.369 1733.829 0.117851 0.062392 0.043538 30(1) 16(1) 1735.628 1688.699 0.117690 0.062397 0.043425 30(1) 17(1) 1634.908 1578.278 0.117893 0.062348 0.043454 30(1) 18(1) 1570.380 1528.498 0.117769 0.062392 0.043510 30(1) 19(1) 1559.109 1505.758 0.117707 0.062389 0.043505 H 30(1) 20(1) 1492.376 1450.165 0.117664 0.062394 0.043478 30(1) 21(1) 1432.667 1390.700 0.117866 0.062370 0.043503 30(1) 22(1) 1392.408 1353.674 0.117821 0.062376 0.043446 30(1) 23(1) 1252.255 1222.393 0.117691 0.062422 0.043466 30(1) 24(1) 1206.843 1183.383 0.117774 0.062445 0.043523 30(1) 25(1) 1176.259 1146.962 0.117609 0.062436 0.043500 30(1) 26(1) 1108.735 1080.597 0.117976 0.062382 0.043468 30(1) 27(1) 1072.745 1044.314 0.117843 0.062397 0.043465 30(1) 28(1) 1018.995 987.781 0.117800 0.062451 0.043515 30(1) 29(1) 996.410 971.961 0.117848 0.062396 0.043503 31(1) 1(1) 4030.100 3888.097 0.118501 0.062293 0.043330 31(1) 2(1) 4017.859 3852.807 0.118267 0.062353 0.043401 31(1) 3(1) 3500.819 3364.567 0.118270 0.062374 0.043424 31(1) 4(1) 3487.446 3351.009 0.118230 0.062392 0.043428 31(1) 5(1) 3421.005 3298.852 0.118245 0.062383 0.043429 31(1) 6(1) 3392.815 3269.715 0.118415 0.062336 0.043342 31(1) 7(1) 2219.898 2185.671 0.118193 0.062271 0.043366 31(1) 8(1) 2182.572 2146.460 0.118169 0.062287 0.043368 31(1) 9(1) 1879.164 1841.827 0.118285 0.062401 0.043449 31(1) 10(1) 1876.340 1840.925 0.118460 0.062396 0.043421 31(1) 11(1) 1804.917 1774.290 0.118329 0.062329 0.043397 31(1) 12(1) 1794.308 1764.767 0.118187 0.062319 0.043400 31(1) 13(1) 1772.495 1747.492 0.118238 0.062314 0.043386 31(1) 14(1) 1736.944 1706.023 0.118286 0.062342 0.043408 31(1) 15(1) 1724.829 1691.308 0.118302 0.062343 0.043457 31(1) 16(1) 1674.089 1645.018 0.118141 0.062348 0.043344 31(1) 17(1) 1573.369 1539.494 0.118344 0.062300 0.043372 31(1) 18(1) 1508.840 1486.955 0.118220 0.062344 0.043429 31(1) 19(1) 1497.570 1466.233 0.118158 0.062341 0.043424 31(1) 20(1) 1430.837 1412.185 0.118115 0.062346 0.043397 31(1) 21(1) 1371.128 1347.026 0.118317 0.062321 0.043422 31(1) 22(1) 1330.869 1311.635 0.118272 0.062328 0.043365 31(1) 23(1) 1190.716 1181.218 0.118142 0.062373 0.043384 31(1) 24(1) 1145.304 1141.115 0.118225 0.062396 0.043442 31(1) 25(1) 1114.720 1105.780 0.118060 0.062387 0.043418 31(1) 26(1) 1047.196 1038.537 0.118427 0.062334 0.043386 31(1) 27(1) 1011.206 1002.845 0.118294 0.062349 0.043384 31(1) 28(1) 957.456 947.865 0.118251 0.062403 0.043434 31(1) 29(1) 934.871 929.091 0.118300 0.062347 0.043422 31(1) 30(1) 825.694 807.453 0.118031 0.062418 0.043479 32(1) 1(1) 4013.404 3762.604 0.116946 0.062644 0.043746 32(1) 2(1) 4001.162 3709.538 0.116712 0.062704 0.043818 32(1) 3(1) 3484.122 3219.976 0.116715 0.062725 0.043841 32(1) 4(1) 3470.750 3205.664 0.116675 0.062743 0.043845 32(1) 5(1) 3404.309 3153.659 0.116689 0.062734 0.043845 32(1) 6(1) 3376.119 3136.304 0.116860 0.062687 0.043758 32(1) 7(1) 2203.201 2043.406 0.116638 0.062622 0.043782 32(1) 8(1) 2165.876 2005.690 0.116614 0.062638 0.043785 32(1) 9(1) 1862.467 1700.301 0.116730 0.062752 0.043865 32(1) 10(1) 1859.644 1702.393 0.116904 0.062747 0.043837 32(1) 11(1) 1788.220 1630.680 0.116774 0.062680 0.043813 32(1) 12(1) 1777.611 1621.213 0.116632 0.062670 0.043817 32(1) 13(1) 1755.798 1601.176 0.116683 0.062665 0.043802 32(1) 14(1) 1720.247 1561.515 0.116731 0.062693 0.043825 32(1) 15(1) 1708.133 1547.809 0.116747 0.062694 0.043873 32(1) 16(1) 1657.392 1504.321 0.116586 0.062699 0.043760 32(1) 17(1) 1556.672 1401.042 0.116789 0.062651 0.043789 32(1) 18(1) 1492.144 1344.718 0.116665 0.062695 0.043845 32(1) 19(1) 1480.874 1314.736 0.116603 0.062692 0.043840 32(1) 20(1) 1414.140 1268.637 0.116560 0.062696 0.043813 32(1) 21(1) 1354.431 1206.160 0.116762 0.062672 0.043838 32(1) 22(1) 1314.172 1169.349 0.116717 0.062679 0.043781 32(1) 23(1) 1174.019 1039.987 0.116587 0.062724 0.043801 32(1) 24(1) 1128.607 998.980 0.116670 0.062747 0.043858 32(1) 25(1) 1098.023 959.780 0.116505 0.062738 0.043835 32(1) 26(1) 1030.499 891.454 0.116872 0.062685 0.043803 32(1) 27(1) 994.509 860.567 0.116739 0.062700 0.043800 32(1) 28(1) 940.759 799.640 0.116696 0.062754 0.043850 32(1) 29(1) 918.175 787.724 0.116744 0.062698 0.043838 32(1) 30(1) 808.997 642.936 0.116476 0.062769 0.043896 32(1) 31(1) 747.458 624.821 0.116927 0.062721 0.043814 33(1) 1(1) 3891.182 3746.853 0.118261 0.062389 0.043353 33(1) 2(1) 3878.941 3709.779 0.118027 0.062450 0.043424 33(1) 3(1) 3361.901 3221.725 0.118029 0.062471 0.043447 33(1) 4(1) 3348.528 3207.454 0.117990 0.062488 0.043451 33(1) 5(1) 3282.088 3155.522 0.118004 0.062480 0.043452 33(1) 6(1) 3253.898 3127.069 0.118175 0.062432 0.043365 33(1) 7(1) 2080.980 2043.849 0.117953 0.062368 0.043389 33(1) 8(1) 2043.655 2004.595 0.117929 0.062384 0.043392 33(1) 9(1) 1740.246 1698.647 0.118045 0.062498 0.043472 33(1) 10(1) 1737.423 1698.818 0.118219 0.062493 0.043444 33(1) 11(1) 1665.999 1630.811 0.118089 0.062425 0.043420 33(1) 12(1) 1655.390 1621.423 0.117947 0.062415 0.043423 33(1) 13(1) 1633.577 1601.405 0.117998 0.062410 0.043409 33(1) 14(1) 1598.026 1562.689 0.118046 0.062438 0.043432 33(1) 15(1) 1585.912 1549.346 0.118061 0.062440 0.043480 33(1) 16(1) 1535.171 1502.710 0.117901 0.062445 0.043367 33(1) 17(1) 1434.451 1397.376 0.118104 0.062396 0.043395 33(1) 18(1) 1369.923 1343.513 0.117980 0.062440 0.043452 33(1) 19(1) 1358.652 1320.160 0.117917 0.062437 0.043447 33(1) 20(1) 1291.919 1267.788 0.117874 0.062442 0.043420 33(1) 21(1) 1232.210 1205.554 0.118077 0.062417 0.043445 33(1) 22(1) 1191.951 1169.768 0.118032 0.062424 0.043388 33(1) 23(1) 1051.798 1037.134 0.117902 0.062470 0.043407 33(1) 24(1) 1006.386 996.619 0.117985 0.062492 0.043465 33(1) 25(1) 975.802 962.407 0.117820 0.062484 0.043442 33(1) 26(1) 908.278 896.145 0.118187 0.062430 0.043409 33(1) 27(1) 872.288 859.295 0.118053 0.062445 0.043407 33(1) 28(1) 818.538 804.980 0.118011 0.062499 0.043457 33(1) 29(1) 795.953 784.684 0.118059 0.062443 0.043445 33(1) 30(1) 686.776 663.843 0.117791 0.062515 0.043502 33(1) 31(1) 625.237 623.882 0.118242 0.062466 0.043421 33(1) 32(1) 608.541 471.805 0.116687 0.062817 0.043837 34(1) 1(1) 3869.243 3736.606 0.118311 0.062235 0.043309 34(1) 2(1) 3857.002 3701.628 0.118077 0.062295 0.043380 34(1) 3(1) 3339.962 3212.201 0.118079 0.062316 0.043403 34(1) 4(1) 3326.590 3200.759 0.118040 0.062334 0.043407 34(1) 5(1) 3260.149 3147.622 0.118054 0.062325 0.043408 34(1) 6(1) 3231.959 3118.756 0.118225 0.062278 0.043321 34(1) 7(1) 2059.041 2036.174 0.118003 0.062213 0.043345 34(1) 8(1) 2021.716 1996.951 0.117979 0.062229 0.043348 34(1) 9(1) 1718.307 1689.826 0.118095 0.062343 0.043428 34(1) 10(1) 1715.484 1691.877 0.118269 0.062338 0.043400 34(1) 11(1) 1644.060 1622.896 0.118139 0.062271 0.043376 34(1) 12(1) 1633.451 1614.654 0.117997 0.062261 0.043379 34(1) 13(1) 1611.638 1593.529 0.118048 0.062256 0.043365 34(1) 14(1) 1576.087 1555.247 0.118096 0.062284 0.043388 34(1) 15(1) 1563.973 1540.927 0.118111 0.062285 0.043436 34(1) 16(1) 1513.232 1495.288 0.117951 0.062290 0.043323 34(1) 17(1) 1412.512 1388.518 0.118154 0.062241 0.043351 34(1) 18(1) 1347.984 1335.319 0.118030 0.062285 0.043408 34(1) 19(1) 1336.714 1311.194 0.117968 0.062283 0.043403 34(1) 20(1) 1269.980 1262.055 0.117925 0.062287 0.043376 34(1) 21(1) 1210.271 1197.614 0.118127 0.062263 0.043401 34(1) 22(1) 1170.012 1163.065 0.118082 0.062270 0.043344 34(1) 23(1) 1029.859 1030.916 0.117952 0.062315 0.043363 34(1) 24(1) 984.447 988.812 0.118035 0.062338 0.043421 34(1) 25(1) 953.863 955.825 0.117870 0.062329 0.043398 34(1) 26(1) 886.339 888.021 0.118237 0.062276 0.043365 34(1) 27(1) 850.349 851.367 0.118103 0.062291 0.043363 34(1) 28(1) 796.599 796.678 0.118061 0.062345 0.043413 34(1) 29(1) 774.015 777.283 0.118109 0.062289 0.043401 34(1) 30(1) 664.837 657.314 0.117841 0.062360 0.043458 34(1) 31(1) 603.298 614.893 0.118292 0.062312 0.043377 34(1) 32(1) 586.602 476.348 0.116737 0.062662 0.043793 34(1) 33(1) 464.380 474.132 0.118052 0.062408 0.043400 35(1) 1(1) 3782.716 3631.604 0.117897 0.062407 0.043465 35(1) 2(1) 3770.475 3590.235 0.117663 0.062467 0.043537 35(1) 3(1) 3253.435 3103.873 0.117666 0.062488 0.043560 35(1) 4(1) 3240.062 3090.358 0.117626 0.062506 0.043564 35(1) 5(1) 3173.621 3038.217 0.117640 0.062497 0.043564 35(1) 6(1) 3145.431 3011.194 0.117811 0.062450 0.043478 35(1) 7(1) 1972.514 1927.423 0.117589 0.062385 0.043501 35(1) 8(1) 1935.189 1888.195 0.117565 0.062401 0.043504 35(1) 9(1) 1631.780 1581.557 0.117681 0.062515 0.043584 35(1) 10(1) 1628.956 1581.472 0.117855 0.062510 0.043556 35(1) 11(1) 1557.533 1513.812 0.117725 0.062443 0.043532 35(1) 12(1) 1546.924 1504.293 0.117583 0.062433 0.043536 35(1) 13(1) 1525.111 1484.335 0.117634 0.062428 0.043521 35(1) 14(1) 1489.560 1445.143 0.117682 0.062456 0.043544 35(1) 15(1) 1477.446 1432.220 0.117698 0.062457 0.043593 35(1) 16(1) 1426.705 1386.299 0.117537 0.062462 0.043480 35(1) 17(1) 1325.985 1279.958 0.117740 0.062413 0.043508 35(1) 18(1) 1261.456 1226.764 0.117616 0.062458 0.043565 35(1) 19(1) 1250.186 1203.766 0.117554 0.062455 0.043560 35(1) 20(1) 1183.453 1150.996 0.117511 0.062459 0.043533 35(1) 21(1) 1123.744 1088.141 0.117713 0.062435 0.043557 35(1) 22(1) 1083.485 1051.733 0.117668 0.062442 0.043501 35(1) 23(1) 943.332 920.902 0.117538 0.062487 0.043520 35(1) 24(1) 897.920 879.739 0.117621 0.062510 0.043577 35(1) 25(1) 867.336 845.940 0.117456 0.062501 0.043554 35(1) 26(1) 799.812 779.992 0.117823 0.062448 0.043522 35(1) 27(1) 763.822 742.150 0.117690 0.062463 0.043519 35(1) 28(1) 710.072 689.929 0.117647 0.062517 0.043570 35(1) 29(1) 687.487 674.994 0.117695 0.062461 0.043557 35(1) 30(1) 578.310 546.077 0.117427 0.062532 0.043615 35(1) 31(1) 516.771 508.717 0.117878 0.062484 0.043534 35(1) 32(1) 500.074 352.161 0.116323 0.062835 0.043950 35(1) 33(1) 377.853 362.812 0.117638 0.062580 0.043557 35(1) 34(1) 355.914 354.777 0.117688 0.062425 0.043513 36(1) 1(1) 3741.935 3543.795 0.117471 0.062546 0.043622 36(1) 2(1) 3729.694 3498.656 0.117236 0.062607 0.043694 36(1) 3(1) 3212.654 3008.558 0.117239 0.062628 0.043717 36(1) 4(1) 3199.281 2994.428 0.117199 0.062645 0.043721 36(1) 5(1) 3132.841 2942.463 0.117214 0.062637 0.043721 36(1) 6(1) 3104.650 2919.427 0.117384 0.062589 0.043635 36(1) 7(1) 1931.733 1831.912 0.117162 0.062524 0.043658 36(1) 8(1) 1894.408 1793.281 0.117138 0.062541 0.043661 36(1) 9(1) 1590.999 1486.302 0.117254 0.062655 0.043741 36(1) 10(1) 1588.176 1486.950 0.117429 0.062650 0.043713 36(1) 11(1) 1516.752 1420.075 0.117298 0.062582 0.043689 36(1) 12(1) 1506.143 1410.010 0.117156 0.062572 0.043693 36(1) 13(1) 1484.330 1389.853 0.117207 0.062567 0.043678 36(1) 14(1) 1448.779 1350.491 0.117256 0.062595 0.043701 36(1) 15(1) 1436.665 1337.616 0.117271 0.062597 0.043750 36(1) 16(1) 1385.924 1291.123 0.117110 0.062602 0.043636 36(1) 17(1) 1285.204 1184.706 0.117313 0.062553 0.043665 36(1) 18(1) 1220.676 1132.658 0.117189 0.062597 0.043722 36(1) 19(1) 1209.405 1104.983 0.117127 0.062594 0.043717 36(1) 20(1) 1142.672 1057.845 0.117084 0.062599 0.043690 36(1) 21(1) 1082.963 993.011 0.117287 0.062574 0.043714 36(1) 22(1) 1042.704 956.100 0.117242 0.062581 0.043657 36(1) 23(1) 902.551 826.977 0.117112 0.062626 0.043677 36(1) 24(1) 857.139 785.753 0.117194 0.062649 0.043734 36(1) 25(1) 826.555 751.179 0.117030 0.062641 0.043711 36(1) 26(1) 759.031 685.147 0.117397 0.062587 0.043679 36(1) 27(1) 723.041 646.872 0.117263 0.062602 0.043676 36(1) 28(1) 669.291 589.004 0.117220 0.062656 0.043726 36(1) 29(1) 646.706 573.224 0.117269 0.062600 0.043714 36(1) 30(1) 537.529 447.214 0.117000 0.062671 0.043772 36(1) 31(1) 475.990 413.354 0.117452 0.062623 0.043690 36(1) 32(1) 459.293 220.016 0.115896 0.062974 0.044107 36(1) 33(1) 337.072 268.368 0.117211 0.062719 0.043713 36(1) 34(1) 315.133 262.406 0.117261 0.062565 0.043669 36(1) 35(1) 228.606 129.873 0.116847 0.062737 0.043826 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.28372D+03 kJ/mol ZPE(anh)= 0.28010D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.57622D-48 0.10751D-46 QZvib 0.29199D+02 0.12687D+03 Energy 0.30303D+03 0.30053D+03 kJ/mol Enthalpy 0.30551D+03 0.30300D+03 kJ/mol Entropy 0.35283D+03 0.36877D+03 J/(mol K) Sp.Heat(V) 0.11233D+03 0.11504D+03 J/(mol K) Sp.Heat(P) 0.12065D+03 0.12335D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.57622D-48 0.10751D-46 QZvib 0.29199D+02 0.12687D+03 Energy 0.30303D+03 0.30053D+03 kJ/mol Enthalpy 0.30551D+03 0.30300D+03 kJ/mol Entropy 0.35283D+03 0.36877D+03 J/(mol K) Sp.Heat(V) 0.11233D+03 0.11504D+03 J/(mol K) Sp.Heat(P) 0.12065D+03 0.12335D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.19705D-26 0.25401D-25 QZvib 0.85811D+03 0.46393D+04 Energy 0.33177D+03 0.32983D+03 kJ/mol Enthalpy 0.33592D+03 0.33399D+03 kJ/mol Entropy 0.42946D+03 0.44684D+03 J/(mol K) Sp.Heat(V) 0.16947D+03 0.17233D+03 J/(mol K) Sp.Heat(P) 0.17779D+03 0.18065D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.51702D-08 0.56434D-07 QZvib 0.34118D+07 0.24118D+08 Energy 0.43833D+03 0.43782D+03 kJ/mol Enthalpy 0.44664D+03 0.44614D+03 kJ/mol Entropy 0.57994D+03 0.59930D+03 J/(mol K) Sp.Heat(V) 0.24521D+03 0.24801D+03 J/(mol K) Sp.Heat(P) 0.25352D+03 0.25632D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.61291D+00 0.67088D+01 QZvib 0.46457D+10 0.38064D+11 Energy 0.57024D+03 0.57102D+03 kJ/mol Enthalpy 0.58272D+03 0.58349D+03 kJ/mol Entropy 0.68983D+03 0.71024D+03 J/(mol K) Sp.Heat(V) 0.27845D+03 0.28071D+03 J/(mol K) Sp.Heat(P) 0.28676D+03 0.28902D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.86531D+05 0.97099D+06 QZvib 0.22229D+13 0.20073D+14 Energy 0.71410D+03 0.71585D+03 kJ/mol Enthalpy 0.73073D+03 0.73248D+03 kJ/mol Entropy 0.77487D+03 0.79585D+03 J/(mol K) Sp.Heat(V) 0.29523D+03 0.29689D+03 J/(mol K) Sp.Heat(P) 0.30354D+03 0.30521D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.584950D-02 -0.849404D-02 -0.278603D-01 2(1) -0.702974D-02 0.110965D-01 -0.284552D-01 3(1) 0.868910D-02 -0.116563D-01 -0.436433D-02 4(1) 0.137772D-01 -0.123553D-02 0.136800D-01 5(1) -0.818981D-02 -0.762659D-02 0.153527D-01 6(1) -0.159280D-01 0.103555D-01 0.649400D-02 7(1) -0.126358D-01 0.646475D-01 -0.316786D-01 8(1) -0.122263D-01 0.143441D+00 0.323143D-01 9(1) -0.127472D-02 -0.311317D-02 -0.616633D-02 10(1) -0.530575D-02 -0.433614D-03 -0.558375D-02 11(1) -0.926056D-02 -0.568073D-03 -0.209546D-01 12(1) -0.236990D-02 0.189579D-01 -0.474016D-01 13(1) 0.108601D-01 0.108131D-01 0.414205D-01 14(1) 0.353483D-03 0.200463D-01 0.823520D-02 15(1) 0.520779D-02 -0.104208D-01 0.363178D-01 16(1) -0.771724D-02 0.480605D-01 -0.218501D-01 17(1) 0.309516D-03 -0.361562D-01 -0.357181D-01 18(1) -0.100352D-01 0.273721D-02 -0.275675D-02 19(1) -0.872228D-02 -0.237231D-01 -0.154686D-01 20(1) -0.256495D-02 -0.326044D-01 -0.135391D-01 21(1) 0.103185D-02 -0.378956D-01 -0.473192D-02 22(1) 0.251973D-02 -0.236707D-01 -0.100848D-01 23(1) 0.128356D-01 -0.447664D-02 0.174301D-01 24(1) 0.247777D-01 0.144250D-02 -0.137993D-01 25(1) 0.336136D-02 0.245920D-01 -0.637373D-02 26(1) -0.185549D-01 0.227941D-01 -0.864805D-02 27(1) -0.781946D-03 -0.726467D-02 -0.334438D-01 28(1) 0.653105D-01 -0.627180D-02 -0.222760D-01 29(1) 0.959138D-01 0.342928D-01 -0.137147D-01 30(1) 0.504370D-01 0.409269D-02 -0.287864D-01 31(1) -0.327786D-03 -0.169041D-01 0.453108D-01 32(1) 0.100494D+00 0.151518D-01 0.127294D-01 33(1) 0.318931D-01 0.177473D-01 -0.253366D-01 34(1) 0.463456D-02 -0.409080D-02 0.410401D-02 35(1) 0.220187D-02 -0.428236D-02 -0.832914D-02 36(1) -0.102113D+00 -0.267189D-01 0.655196D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.124661D-02 -0.150526D-02 -0.447575D-02 2(2) 0.109105D-02 -0.214591D-02 0.435461D-02 3(2) 0.638066D-03 0.170163D-02 0.974077D-04 4(2) 0.693819D-03 0.562071D-03 -0.161898D-02 5(2) 0.109857D-03 0.223830D-03 -0.286663D-03 6(2) -0.280819D-02 0.103885D-02 -0.109499D-02 7(2) 0.246069D-03 0.352168D-02 -0.578173D-04 8(2) 0.562977D-03 -0.318146D-02 0.158225D-03 9(2) 0.101007D-02 -0.437529D-03 -0.115354D-02 10(2) 0.134141D-02 -0.150306D-02 -0.963748D-03 11(2) -0.771262D-03 -0.118270D-02 -0.183038D-02 12(2) 0.884066D-04 -0.127190D-02 0.131975D-02 13(2) 0.244503D-03 -0.184968D-02 0.417776D-03 14(2) 0.109993D-02 0.390948D-03 0.362803D-02 15(2) 0.104246D-02 -0.470567D-02 0.177777D-02 16(2) 0.501017D-04 0.381905D-03 -0.658453D-03 17(2) -0.165119D-03 -0.140410D-02 0.318561D-02 18(2) -0.770261D-03 0.526279D-03 -0.172810D-02 19(2) -0.128330D-03 -0.395614D-03 0.463314D-03 20(2) -0.102050D-02 0.135557D-03 0.110634D-02 21(2) 0.990659D-03 -0.132488D-01 0.156536D-02 22(2) -0.708658D-03 0.485757D-02 0.828758D-03 23(2) 0.999621D-03 -0.798979D-02 -0.201657D-02 24(2) -0.105033D-02 0.931169D-02 -0.205768D-02 25(2) -0.688248D-03 -0.572118D-02 0.383105D-03 26(2) -0.159958D-03 0.507894D-03 0.175234D-02 27(2) 0.546251D-03 -0.178456D-02 0.230238D-02 28(2) 0.307905D-02 -0.925428D-02 0.794070D-02 29(2) 0.278578D-02 -0.153176D-01 0.141470D-01 30(2) -0.894138D-03 -0.183783D-03 -0.576050D-02 31(2) 0.196231D-03 0.553165D-03 0.649695D-03 32(2) -0.724624D-02 -0.963719D-02 -0.304013D-01 33(2) 0.134458D-02 -0.298929D-03 -0.402777D-02 34(2) -0.794161D-03 0.138636D-02 -0.267051D-02 35(2) -0.640106D-02 -0.481503D-02 0.614787D-02 36(2) -0.247278D-01 -0.252831D-02 0.461861D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.790513D-04 0.101693D-03 -0.322711D-03 3(1) 1(1) -0.204705D-05 0.387659D-04 0.315500D-04 3(1) 2(1) 0.142803D-04 -0.104083D-04 0.129115D-04 4(1) 1(1) -0.119038D-05 0.198998D-04 -0.445586D-04 4(1) 2(1) 0.941313D-05 0.314922D-04 -0.308485D-04 4(1) 3(1) 0.114324D-02 -0.839507D-03 0.284465D-03 5(1) 1(1) -0.357598D-05 0.785185D-04 -0.272800D-04 5(1) 2(1) 0.421014D-05 -0.428661D-04 0.583401D-04 5(1) 3(1) -0.408862D-03 0.468147D-03 0.385217D-03 5(1) 4(1) -0.652416D-03 0.489268D-04 -0.873391D-03 6(1) 1(1) -0.321090D-04 -0.312927D-03 -0.271241D-03 6(1) 2(1) -0.647584D-04 0.200661D-04 -0.114924D-03 6(1) 3(1) 0.366924D-03 0.278167D-03 0.154141D-03 6(1) 4(1) 0.336787D-03 -0.844218D-04 -0.345294D-03 6(1) 5(1) -0.569917D-03 0.345272D-03 -0.278093D-03 7(1) 1(1) 0.660601D-03 0.197804D-03 0.203692D-02 7(1) 2(1) 0.625123D-03 -0.106247D-02 0.263031D-02 7(1) 3(1) 0.256739D-03 -0.633752D-03 -0.185739D-03 7(1) 4(1) 0.251025D-03 0.544381D-04 0.212513D-03 7(1) 5(1) -0.258990D-03 -0.445994D-03 0.497142D-04 7(1) 6(1) -0.105404D-02 0.664296D-03 -0.422704D-05 8(1) 1(1) 0.427090D-03 -0.146388D-04 0.129503D-02 8(1) 2(1) -0.101316D-03 0.134817D-02 0.342335D-03 8(1) 3(1) -0.132984D-03 0.253140D-03 0.104561D-03 8(1) 4(1) -0.131731D-04 0.183991D-05 -0.673208D-04 8(1) 5(1) 0.892465D-04 0.258379D-03 0.996080D-04 8(1) 6(1) 0.665288D-03 -0.352932D-03 0.107837D-03 8(1) 7(1) -0.575072D-02 0.131072D-01 -0.130853D-01 9(1) 1(1) -0.132212D-04 0.281552D-03 0.370476D-04 9(1) 2(1) 0.339550D-04 -0.576372D-04 0.114817D-03 9(1) 3(1) 0.208799D-03 -0.117538D-02 -0.670204D-03 9(1) 4(1) -0.117837D-02 0.365147D-03 -0.125168D-02 9(1) 5(1) 0.289249D-03 -0.440011D-03 -0.986971D-03 9(1) 6(1) -0.451435D-03 0.424421D-04 -0.350654D-03 9(1) 7(1) 0.419777D-05 0.799678D-03 0.114594D-03 9(1) 8(1) 0.225601D-04 -0.144661D-04 -0.596605D-04 10(1) 1(1) -0.279309D-04 0.541086D-03 0.482277D-04 10(1) 2(1) 0.239083D-04 -0.157453D-04 0.656482D-04 10(1) 3(1) 0.120493D-02 0.157351D-03 0.101347D-02 10(1) 4(1) 0.710222D-03 -0.725866D-03 -0.109593D-02 10(1) 5(1) -0.983150D-03 0.697140D-03 -0.519967D-03 10(1) 6(1) 0.470181D-03 -0.378167D-03 -0.828153D-05 10(1) 7(1) 0.847719D-04 0.553794D-03 0.325901D-03 10(1) 8(1) 0.163660D-04 0.349840D-03 -0.434137D-04 10(1) 9(1) 0.866836D-04 -0.754674D-03 -0.268703D-02 11(1) 1(1) 0.396983D-03 -0.248561D-02 0.656306D-03 11(1) 2(1) -0.462155D-04 0.305017D-03 -0.421012D-04 11(1) 3(1) 0.780831D-03 -0.141881D-02 -0.329870D-03 11(1) 4(1) 0.604880D-03 0.939240D-04 -0.114402D-03 11(1) 5(1) -0.568178D-03 -0.718682D-03 -0.311957D-03 11(1) 6(1) 0.330818D-03 0.385292D-03 0.188244D-03 11(1) 7(1) 0.442863D-04 -0.478974D-02 -0.450968D-03 11(1) 8(1) -0.141417D-03 -0.279298D-02 0.275425D-03 11(1) 9(1) -0.954373D-03 -0.359312D-03 -0.399837D-03 11(1) 10(1) -0.155343D-02 0.266473D-04 0.589232D-03 12(1) 1(1) 0.202228D-03 -0.949866D-03 0.254784D-03 12(1) 2(1) 0.634705D-04 0.100603D-03 0.359995D-03 12(1) 3(1) -0.803232D-03 0.730356D-03 0.925073D-03 12(1) 4(1) -0.894956D-03 0.106072D-03 -0.149892D-02 12(1) 5(1) 0.348185D-03 0.663987D-03 -0.113725D-02 12(1) 6(1) -0.730687D-03 0.584120D-03 -0.206356D-03 12(1) 7(1) -0.187586D-05 -0.267898D-02 -0.590867D-03 12(1) 8(1) 0.809310D-05 -0.170317D-02 0.132897D-02 12(1) 9(1) -0.100043D-02 0.152069D-02 0.194685D-02 12(1) 10(1) 0.131410D-02 -0.453567D-03 0.156233D-02 12(1) 11(1) 0.441362D-03 -0.138629D-02 -0.107438D-02 13(1) 1(1) 0.184801D-03 -0.117594D-02 0.805865D-03 13(1) 2(1) -0.125005D-03 0.287815D-03 -0.603170D-03 13(1) 3(1) 0.624671D-04 0.987014D-03 0.396026D-03 13(1) 4(1) 0.450966D-04 -0.142118D-03 -0.749340D-03 13(1) 5(1) -0.213776D-03 0.782893D-03 -0.343688D-03 13(1) 6(1) 0.170301D-03 0.467035D-03 -0.474328D-03 13(1) 7(1) 0.595960D-04 0.130231D-02 0.399627D-03 13(1) 8(1) -0.883318D-04 -0.122885D-02 -0.218892D-02 13(1) 9(1) 0.479289D-03 0.145365D-03 0.536524D-04 13(1) 10(1) 0.378832D-03 -0.503226D-03 0.131298D-02 13(1) 11(1) -0.111868D-02 0.157457D-02 -0.263154D-02 13(1) 12(1) -0.994453D-03 0.769884D-03 -0.797606D-03 14(1) 1(1) -0.536847D-04 0.559427D-03 0.188687D-03 14(1) 2(1) 0.214658D-04 0.245500D-02 0.173056D-02 14(1) 3(1) 0.727410D-03 0.143698D-03 -0.863490D-04 14(1) 4(1) 0.897629D-03 -0.444887D-05 0.826829D-04 14(1) 5(1) -0.698622D-03 0.158573D-03 0.268806D-03 14(1) 6(1) -0.518522D-03 0.356914D-03 -0.661360D-03 14(1) 7(1) 0.299768D-03 -0.403876D-02 -0.170772D-02 14(1) 8(1) 0.794430D-03 0.278106D-03 0.342037D-02 14(1) 9(1) 0.461836D-03 0.559894D-04 -0.416819D-03 14(1) 10(1) -0.181734D-03 0.190012D-03 0.374965D-03 14(1) 11(1) 0.678191D-04 0.945449D-03 0.881069D-03 14(1) 12(1) -0.278827D-03 0.212990D-02 0.150389D-02 14(1) 13(1) 0.841583D-03 -0.454388D-02 -0.127973D-02 15(1) 1(1) 0.159322D-03 0.298115D-03 0.759674D-03 15(1) 2(1) -0.123027D-03 0.214523D-02 0.901804D-03 15(1) 3(1) -0.104409D-02 0.283867D-03 0.969301D-04 15(1) 4(1) -0.122776D-02 -0.126757D-03 0.194561D-03 15(1) 5(1) 0.107782D-02 0.440019D-04 -0.537750D-04 15(1) 6(1) 0.663002D-03 -0.797594D-03 0.777915D-03 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-0.874983D-03 32(1) 16(1) 0.429043D-03 0.926125D-03 0.613869D-03 32(1) 17(1) 0.289569D-03 -0.732056D-03 0.783840D-03 32(1) 18(1) 0.127627D-01 -0.709906D-02 0.257739D-02 32(1) 19(1) -0.731170D-02 -0.336604D-03 -0.816160D-02 32(1) 20(1) 0.419332D-02 -0.173183D-02 0.888752D-02 32(1) 21(1) -0.340720D-03 0.329825D-02 -0.949724D-02 32(1) 22(1) 0.111632D-02 -0.547781D-02 -0.618552D-03 32(1) 23(1) 0.266795D-03 0.441561D-03 0.361308D-02 32(1) 24(1) 0.193331D-02 -0.677671D-02 -0.852990D-02 32(1) 25(1) 0.105978D-02 0.631918D-02 0.694491D-02 32(1) 26(1) 0.298645D-04 0.320062D-02 0.895063D-02 32(1) 27(1) 0.186480D-02 -0.101269D-02 -0.106702D-03 32(1) 28(1) 0.150650D-03 -0.876607D-03 -0.109966D-01 32(1) 29(1) -0.368259D-02 0.426796D-02 -0.122501D-01 32(1) 30(1) -0.292810D-03 -0.363537D-02 -0.214935D-01 32(1) 31(1) 0.285576D-02 0.414718D-02 -0.499925D-03 33(1) 1(1) -0.617109D-03 -0.408097D-04 0.609052D-03 33(1) 2(1) -0.699722D-03 -0.267559D-03 0.151718D-03 33(1) 3(1) 0.223507D-03 0.783742D-03 0.239585D-03 33(1) 4(1) -0.644497D-03 -0.636923D-03 0.104244D-02 33(1) 5(1) -0.201202D-03 -0.336886D-04 0.376144D-04 33(1) 6(1) -0.261099D-03 -0.193572D-03 -0.223970D-03 33(1) 7(1) -0.615969D-04 -0.119205D-02 0.441704D-03 33(1) 8(1) 0.147309D-03 0.867678D-04 -0.766988D-03 33(1) 9(1) 0.927772D-03 0.302933D-03 -0.307990D-03 33(1) 10(1) 0.264374D-03 0.143123D-02 0.218775D-03 33(1) 11(1) -0.520674D-03 0.454946D-03 0.117019D-02 33(1) 12(1) -0.848927D-04 0.779257D-03 0.933188D-03 33(1) 13(1) 0.379661D-03 0.819648D-03 -0.107536D-04 33(1) 14(1) -0.548922D-04 0.370462D-03 -0.239633D-03 33(1) 15(1) 0.182447D-04 0.462414D-03 -0.136668D-02 33(1) 16(1) 0.458977D-03 0.112604D-02 -0.704799D-03 33(1) 17(1) 0.220711D-02 -0.124388D-02 0.913371D-02 33(1) 18(1) 0.995552D-03 -0.258836D-02 0.680454D-02 33(1) 19(1) -0.243104D-03 -0.171139D-01 -0.456797D-02 33(1) 20(1) -0.114555D-02 0.140305D-02 -0.244095D-02 33(1) 21(1) -0.678788D-04 -0.117108D-02 0.531200D-03 33(1) 22(1) 0.675554D-03 0.531243D-03 -0.705668D-04 33(1) 23(1) 0.118519D-03 -0.768524D-02 -0.431285D-02 33(1) 24(1) -0.374482D-03 -0.709083D-03 -0.232841D-02 33(1) 25(1) -0.429577D-03 -0.245927D-02 0.681616D-03 33(1) 26(1) 0.443480D-03 -0.291738D-03 0.207818D-02 33(1) 27(1) 0.294103D-03 0.407561D-03 -0.616975D-03 33(1) 28(1) -0.363838D-02 0.172355D-02 -0.116256D-01 33(1) 29(1) -0.559949D-02 0.176590D-02 -0.987310D-02 33(1) 30(1) -0.170563D-02 -0.270037D-03 -0.458154D-02 33(1) 31(1) -0.219217D-02 0.615941D-03 0.888577D-02 33(1) 32(1) -0.173875D-02 -0.108230D-02 -0.898262D-02 34(1) 1(1) -0.514377D-04 0.317702D-04 0.249113D-03 34(1) 2(1) -0.158434D-03 0.151481D-05 0.123130D-03 34(1) 3(1) 0.107788D-02 -0.857303D-03 0.876547D-03 34(1) 4(1) -0.936277D-03 0.248867D-02 0.583382D-03 34(1) 5(1) -0.372148D-03 0.257432D-03 -0.693554D-03 34(1) 6(1) -0.276040D-03 0.285288D-03 -0.236395D-05 34(1) 7(1) -0.318812D-04 0.328465D-03 0.112252D-04 34(1) 8(1) 0.110739D-03 0.288830D-03 0.420161D-03 34(1) 9(1) 0.240302D-02 0.178983D-02 0.172153D-02 34(1) 10(1) 0.278765D-03 -0.319510D-03 -0.174539D-02 34(1) 11(1) 0.412873D-03 0.132675D-03 -0.143939D-03 34(1) 12(1) -0.958970D-04 -0.765935D-03 -0.329240D-03 34(1) 13(1) -0.803921D-04 -0.752604D-03 -0.387254D-03 34(1) 14(1) -0.157613D-03 0.196038D-03 0.379112D-03 34(1) 15(1) -0.736806D-05 0.177226D-03 0.109859D-03 34(1) 16(1) -0.310814D-02 0.182051D-02 -0.437590D-03 34(1) 17(1) -0.133251D-02 0.608910D-03 -0.414668D-02 34(1) 18(1) 0.656950D-03 0.614433D-02 0.431758D-02 34(1) 19(1) 0.948168D-03 -0.433561D-02 0.739148D-02 34(1) 20(1) 0.811491D-03 -0.522242D-02 0.161971D-02 34(1) 21(1) -0.294418D-03 0.413492D-02 0.275042D-02 34(1) 22(1) 0.840123D-03 0.776043D-03 0.233225D-02 34(1) 23(1) 0.410131D-03 -0.130051D-02 0.801064D-04 34(1) 24(1) -0.201781D-03 0.401437D-03 -0.203683D-03 34(1) 25(1) -0.137317D-02 0.851736D-02 0.322024D-02 34(1) 26(1) 0.462166D-03 -0.264886D-03 0.175052D-02 34(1) 27(1) -0.388848D-03 0.753751D-03 -0.331550D-03 34(1) 28(1) -0.102590D-02 0.348014D-03 -0.223217D-02 34(1) 29(1) -0.594461D-04 0.259861D-03 -0.343656D-03 34(1) 30(1) -0.274568D-04 0.812167D-03 0.178670D-03 34(1) 31(1) -0.189573D-02 0.578386D-03 0.103574D-02 34(1) 32(1) 0.522414D-02 -0.927369D-03 -0.356686D-02 34(1) 33(1) 0.310525D-04 -0.742962D-03 0.117371D-02 35(1) 1(1) 0.967041D-03 -0.256003D-03 -0.215059D-02 35(1) 2(1) -0.121642D-03 -0.795796D-04 0.163010D-03 35(1) 3(1) 0.544817D-04 0.133359D-03 0.556734D-04 35(1) 4(1) 0.336742D-04 -0.675401D-04 -0.209374D-04 35(1) 5(1) 0.272042D-04 0.632874D-04 0.360581D-04 35(1) 6(1) 0.364592D-03 0.455518D-04 0.438255D-04 35(1) 7(1) -0.540545D-02 -0.212201D-03 0.890959D-03 35(1) 8(1) 0.815217D-03 0.535466D-03 -0.579834D-03 35(1) 9(1) -0.677852D-04 -0.274029D-04 0.659863D-04 35(1) 10(1) 0.117760D-03 0.335981D-04 -0.189645D-03 35(1) 11(1) 0.468757D-03 0.466252D-03 -0.814512D-03 35(1) 12(1) 0.112400D-02 0.237957D-03 -0.733921D-03 35(1) 13(1) -0.126707D-02 -0.906235D-04 -0.981331D-05 35(1) 14(1) 0.925472D-04 -0.876518D-03 -0.269741D-03 35(1) 15(1) -0.245795D-04 -0.426349D-03 0.100804D-02 35(1) 16(1) -0.163683D-02 -0.434943D-03 -0.716845D-02 35(1) 17(1) -0.361223D-04 -0.199636D-02 0.578188D-03 35(1) 18(1) -0.657940D-03 0.324710D-03 0.424529D-03 35(1) 19(1) -0.103104D-03 0.171121D-02 -0.315609D-03 35(1) 20(1) 0.325344D-03 0.119206D-01 0.979547D-02 35(1) 21(1) 0.137149D-02 0.207768D-03 -0.239943D-02 35(1) 22(1) 0.442899D-04 0.185640D-02 0.134978D-02 35(1) 23(1) -0.123229D-02 0.564460D-02 0.134465D-02 35(1) 24(1) 0.114942D-04 0.310450D-03 0.353340D-02 35(1) 25(1) 0.749770D-03 -0.220410D-04 -0.233872D-02 35(1) 26(1) 0.625032D-03 -0.714634D-03 -0.878545D-03 35(1) 27(1) 0.357766D-02 -0.837127D-03 -0.853684D-04 35(1) 28(1) -0.223318D-02 0.256471D-02 -0.540206D-02 35(1) 29(1) -0.515050D-02 0.251710D-02 -0.967896D-02 35(1) 30(1) -0.371768D-01 0.839703D-02 0.269820D-01 35(1) 31(1) 0.347227D-02 0.299571D-02 -0.139318D-02 35(1) 32(1) -0.275371D-03 -0.296932D-02 0.270704D-01 35(1) 33(1) -0.270326D-01 0.286416D-02 -0.283556D-02 35(1) 34(1) 0.989048D-04 -0.649477D-04 0.280140D-03 36(1) 1(1) -0.856816D-03 -0.111779D-02 -0.525408D-02 36(1) 2(1) -0.824544D-03 0.299288D-03 -0.421409D-03 36(1) 3(1) -0.577930D-03 -0.696542D-03 0.183430D-03 36(1) 4(1) -0.270416D-03 -0.502092D-03 0.961566D-04 36(1) 5(1) 0.493985D-04 0.183635D-03 -0.492048D-04 36(1) 6(1) -0.236500D-03 0.125749D-02 -0.195459D-04 36(1) 7(1) -0.224388D-02 0.128715D-02 -0.385027D-03 36(1) 8(1) -0.416676D-02 0.107182D-02 -0.357406D-03 36(1) 9(1) -0.487264D-03 0.308430D-03 0.355733D-03 36(1) 10(1) -0.461301D-04 0.485587D-03 0.324005D-03 36(1) 11(1) 0.339579D-03 -0.458630D-03 -0.285288D-02 36(1) 12(1) -0.281145D-02 0.306358D-03 -0.216015D-02 36(1) 13(1) 0.334103D-02 -0.129369D-02 0.199399D-02 36(1) 14(1) -0.535469D-03 -0.194015D-02 -0.345307D-03 36(1) 15(1) 0.202023D-02 0.134087D-02 0.153296D-02 36(1) 16(1) -0.294346D-02 -0.561350D-03 -0.113326D-01 36(1) 17(1) 0.195212D-02 -0.164254D-01 0.436157D-02 36(1) 18(1) 0.128029D-02 -0.292264D-02 0.865140D-03 36(1) 19(1) -0.504140D-03 0.301758D-03 -0.837358D-02 36(1) 20(1) 0.130935D-02 0.430229D-02 0.232553D-02 36(1) 21(1) 0.754546D-03 0.219376D-02 -0.113954D-02 36(1) 22(1) 0.912392D-04 -0.750922D-02 -0.136449D-02 36(1) 23(1) -0.954365D-04 0.139055D-02 -0.176637D-04 36(1) 24(1) -0.197024D-02 -0.324906D-03 0.197131D-02 36(1) 25(1) 0.129963D-02 0.752253D-03 -0.507013D-02 36(1) 26(1) 0.201324D-01 0.771830D-02 -0.116781D-01 36(1) 27(1) 0.185822D-02 -0.688237D-02 -0.183705D-02 36(1) 28(1) 0.291717D-02 -0.298318D-02 0.107002D-02 36(1) 29(1) 0.576319D-02 -0.103876D-02 0.758898D-02 36(1) 30(1) -0.153290D-01 -0.556490D-02 0.161499D-01 36(1) 31(1) 0.350218D-02 0.775740D-03 -0.741256D-02 36(1) 32(1) -0.353527D-01 -0.120854D-01 0.545739D-01 36(1) 33(1) 0.216451D-02 0.945373D-03 0.142600D-02 36(1) 34(1) 0.228602D-02 0.772930D-04 -0.135889D-02 36(1) 35(1) -0.265799D-01 -0.376231D-02 0.111368D-01 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.584950D-02 -0.849404D-02 -0.278603D-01 2(1) -0.702974D-02 0.110965D-01 -0.284552D-01 3(1) 0.165229D-01 -0.727510D-02 -0.496561D-02 4(1) 0.971072D-02 0.575913D-02 0.954971D-02 5(1) -0.216382D-02 -0.689141D-02 0.107699D-01 6(1) -0.144333D-01 0.104652D-01 0.757073D-02 7(1) -0.126358D-01 0.646475D-01 -0.316786D-01 8(1) -0.121973D-01 0.142688D+00 0.320782D-01 9(1) -0.259777D-02 -0.392039D-02 -0.391137D-02 10(1) -0.385457D-02 -0.384717D-03 0.203816D-02 11(1) -0.775907D-02 0.840160D-02 -0.289097D-01 12(1) -0.713017D-03 0.161219D-01 -0.427752D-01 13(1) 0.125444D-01 0.100705D-01 0.436004D-01 14(1) 0.441073D-02 0.440247D-02 0.295616D-01 15(1) 0.110360D-02 -0.138502D-01 0.164010D-01 16(1) -0.735587D-02 0.372416D-01 -0.261063D-01 17(1) 0.289952D-03 -0.359400D-01 -0.347556D-01 18(1) -0.101411D-01 0.317936D-02 -0.218663D-02 19(1) -0.871313D-02 -0.239695D-01 -0.156552D-01 20(1) -0.269797D-02 -0.312713D-01 -0.129716D-01 21(1) 0.103185D-02 -0.378956D-01 -0.473192D-02 22(1) 0.237676D-02 -0.254059D-01 -0.108050D-01 23(1) 0.128367D-01 -0.446066D-02 0.175242D-01 24(1) 0.243122D-01 -0.439667D-02 -0.116819D-01 25(1) 0.635020D-02 0.266385D-01 -0.831912D-02 26(1) -0.168959D-01 0.201921D-01 -0.911718D-02 27(1) -0.781946D-03 -0.726467D-02 -0.334438D-01 28(1) -0.133296D-01 -0.271738D-01 -0.788032D-02 29(1) 0.115270D+00 0.218384D-01 -0.249442D-01 30(1) 0.619802D-02 -0.163367D-02 -0.344427D-01 31(1) 0.300360D-02 -0.164833D-01 0.442091D-01 32(1) 0.999799D-01 0.125622D-01 0.109888D-01 33(1) 0.213014D-01 0.161725D-01 -0.219642D-01 34(1) 0.241847D-01 0.837548D-02 -0.132801D-01 35(1) 0.220187D-02 -0.428236D-02 -0.832914D-02 36(1) -0.102113D+00 -0.267189D-01 0.655196D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.124661D-02 -0.150526D-02 -0.447575D-02 2(2) 0.109105D-02 -0.214591D-02 0.435461D-02 3(2) 0.125329D-03 0.107244D-02 0.100756D-02 4(2) 0.934241D-03 0.143573D-02 -0.127098D-02 5(2) 0.109857D-03 0.223830D-03 -0.286663D-03 6(2) -0.280819D-02 0.103885D-02 -0.109499D-02 7(2) 0.187027D-03 0.382942D-02 -0.737414D-04 8(2) 0.585247D-03 -0.280347D-02 0.151461D-03 9(2) -0.293441D-02 0.790107D-02 -0.139838D-01 10(2) -0.195435D-03 0.546145D-04 0.123561D-02 11(2) -0.771262D-03 -0.118270D-02 -0.183038D-02 12(2) 0.884066D-04 -0.127190D-02 0.131975D-02 13(2) 0.244503D-03 -0.184968D-02 0.417776D-03 14(2) 0.877148D-03 0.129511D-02 0.321492D-02 15(2) 0.123579D-02 -0.454079D-02 0.244691D-02 16(2) 0.501017D-04 0.381905D-03 -0.658453D-03 17(2) -0.165119D-03 -0.140410D-02 0.318561D-02 18(2) -0.770261D-03 0.526279D-03 -0.172810D-02 19(2) -0.128330D-03 -0.395614D-03 0.463314D-03 20(2) -0.102050D-02 0.135557D-03 0.110634D-02 21(2) 0.990659D-03 -0.132488D-01 0.156536D-02 22(2) -0.708658D-03 0.485757D-02 0.828758D-03 23(2) 0.999621D-03 -0.798979D-02 -0.201657D-02 24(2) -0.105033D-02 0.931169D-02 -0.205768D-02 25(2) -0.688248D-03 -0.572118D-02 0.383105D-03 26(2) -0.159958D-03 0.507894D-03 0.175234D-02 27(2) 0.546251D-03 -0.178456D-02 0.230238D-02 28(2) 0.307905D-02 -0.925428D-02 0.794070D-02 29(2) 0.278578D-02 -0.153176D-01 0.141470D-01 30(2) -0.894138D-03 -0.183783D-03 -0.576050D-02 31(2) 0.196231D-03 0.553165D-03 0.649695D-03 32(2) -0.709092D-02 -0.876579D-02 -0.306095D-01 33(2) 0.134458D-02 -0.298929D-03 -0.402777D-02 34(2) 0.124187D-03 0.955719D-03 -0.116936D-01 35(2) -0.538588D-02 -0.470776D-02 0.595412D-02 36(2) -0.249686D-01 -0.272284D-02 0.486583D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.790513D-04 0.101693D-03 -0.322711D-03 3(1) 1(1) -0.204705D-05 0.387659D-04 0.315500D-04 3(1) 2(1) 0.142803D-04 -0.104083D-04 0.129115D-04 4(1) 1(1) -0.119038D-05 0.198998D-04 -0.445586D-04 4(1) 2(1) 0.941313D-05 0.314922D-04 -0.308485D-04 4(1) 3(1) 0.114324D-02 -0.839507D-03 0.284465D-03 5(1) 1(1) -0.357598D-05 0.785185D-04 -0.272800D-04 5(1) 2(1) 0.421014D-05 -0.428661D-04 0.583401D-04 5(1) 3(1) -0.408862D-03 0.468147D-03 0.385217D-03 5(1) 4(1) -0.652416D-03 0.489268D-04 -0.873391D-03 6(1) 1(1) -0.321090D-04 -0.312927D-03 -0.271241D-03 6(1) 2(1) -0.647584D-04 0.200661D-04 -0.114924D-03 6(1) 3(1) 0.366924D-03 0.278167D-03 0.154141D-03 6(1) 4(1) 0.336787D-03 -0.844218D-04 -0.345294D-03 6(1) 5(1) -0.569917D-03 0.345272D-03 -0.278093D-03 7(1) 1(1) 0.660601D-03 0.197804D-03 0.203692D-02 7(1) 2(1) 0.625123D-03 -0.106247D-02 0.263031D-02 7(1) 3(1) 0.256739D-03 -0.633752D-03 -0.185739D-03 7(1) 4(1) 0.251025D-03 0.544381D-04 0.212513D-03 7(1) 5(1) -0.258990D-03 -0.445994D-03 0.497142D-04 7(1) 6(1) -0.105404D-02 0.664296D-03 -0.422704D-05 8(1) 1(1) 0.427090D-03 -0.146388D-04 0.129503D-02 8(1) 2(1) -0.101316D-03 0.134817D-02 0.342335D-03 8(1) 3(1) -0.132984D-03 0.253140D-03 0.104561D-03 8(1) 4(1) -0.131731D-04 0.183991D-05 -0.673208D-04 8(1) 5(1) 0.892465D-04 0.258379D-03 0.996080D-04 8(1) 6(1) 0.665288D-03 -0.352932D-03 0.107837D-03 8(1) 7(1) -0.575072D-02 0.131072D-01 -0.130853D-01 9(1) 1(1) -0.132212D-04 0.281552D-03 0.370476D-04 9(1) 2(1) 0.339550D-04 -0.576372D-04 0.114817D-03 9(1) 3(1) 0.208799D-03 -0.117538D-02 -0.670204D-03 9(1) 4(1) -0.117837D-02 0.365147D-03 -0.125168D-02 9(1) 5(1) 0.289249D-03 -0.440011D-03 -0.986971D-03 9(1) 6(1) -0.451435D-03 0.424421D-04 -0.350654D-03 9(1) 7(1) 0.419777D-05 0.799678D-03 0.114594D-03 9(1) 8(1) 0.225601D-04 -0.144661D-04 -0.596605D-04 10(1) 1(1) -0.279309D-04 0.541086D-03 0.482277D-04 10(1) 2(1) 0.239083D-04 -0.157453D-04 0.656482D-04 10(1) 3(1) 0.120493D-02 0.157351D-03 0.101347D-02 10(1) 4(1) 0.710222D-03 -0.725866D-03 -0.109593D-02 10(1) 5(1) -0.983150D-03 0.697140D-03 -0.519967D-03 10(1) 6(1) 0.470181D-03 -0.378167D-03 -0.828153D-05 10(1) 7(1) 0.847719D-04 0.553794D-03 0.325901D-03 10(1) 8(1) 0.163660D-04 0.349840D-03 -0.434137D-04 10(1) 9(1) 0.866836D-04 -0.754674D-03 -0.268703D-02 11(1) 1(1) 0.396983D-03 -0.248561D-02 0.656306D-03 11(1) 2(1) -0.462155D-04 0.305017D-03 -0.421012D-04 11(1) 3(1) 0.780831D-03 -0.141881D-02 -0.329870D-03 11(1) 4(1) 0.604880D-03 0.939240D-04 -0.114402D-03 11(1) 5(1) -0.568178D-03 -0.718682D-03 -0.311957D-03 11(1) 6(1) 0.330818D-03 0.385292D-03 0.188244D-03 11(1) 7(1) 0.442863D-04 -0.478974D-02 -0.450968D-03 11(1) 8(1) -0.141417D-03 -0.279298D-02 0.275425D-03 11(1) 9(1) -0.954373D-03 -0.359312D-03 -0.399837D-03 11(1) 10(1) -0.155343D-02 0.266473D-04 0.589232D-03 12(1) 1(1) 0.202228D-03 -0.949866D-03 0.254784D-03 12(1) 2(1) 0.634705D-04 0.100603D-03 0.359995D-03 12(1) 3(1) -0.803232D-03 0.730356D-03 0.925073D-03 12(1) 4(1) -0.894956D-03 0.106072D-03 -0.149892D-02 12(1) 5(1) 0.348185D-03 0.663987D-03 -0.113725D-02 12(1) 6(1) -0.730687D-03 0.584120D-03 -0.206356D-03 12(1) 7(1) -0.187586D-05 -0.267898D-02 -0.590867D-03 12(1) 8(1) 0.809310D-05 -0.170317D-02 0.132897D-02 12(1) 9(1) -0.100043D-02 0.152069D-02 0.194685D-02 12(1) 10(1) 0.131410D-02 -0.453567D-03 0.156233D-02 12(1) 11(1) 0.441362D-03 -0.138629D-02 -0.107438D-02 13(1) 1(1) 0.184801D-03 -0.117594D-02 0.805865D-03 13(1) 2(1) -0.125005D-03 0.287815D-03 -0.603170D-03 13(1) 3(1) 0.624671D-04 0.987014D-03 0.396026D-03 13(1) 4(1) 0.450966D-04 -0.142118D-03 -0.749340D-03 13(1) 5(1) -0.213776D-03 0.782893D-03 -0.343688D-03 13(1) 6(1) 0.170301D-03 0.467035D-03 -0.474328D-03 13(1) 7(1) 0.595960D-04 0.130231D-02 0.399627D-03 13(1) 8(1) -0.883318D-04 -0.122885D-02 -0.218892D-02 13(1) 9(1) 0.479289D-03 0.145365D-03 0.536524D-04 13(1) 10(1) 0.378832D-03 -0.503226D-03 0.131298D-02 13(1) 11(1) -0.111868D-02 0.157457D-02 -0.263154D-02 13(1) 12(1) -0.994453D-03 0.769884D-03 -0.797606D-03 14(1) 1(1) -0.536847D-04 0.559427D-03 0.188687D-03 14(1) 2(1) 0.214658D-04 0.245500D-02 0.173056D-02 14(1) 3(1) 0.727410D-03 0.143698D-03 -0.863490D-04 14(1) 4(1) 0.897629D-03 -0.444887D-05 0.826829D-04 14(1) 5(1) -0.698622D-03 0.158573D-03 0.268806D-03 14(1) 6(1) -0.518522D-03 0.356914D-03 -0.661360D-03 14(1) 7(1) 0.299768D-03 -0.403876D-02 -0.170772D-02 14(1) 8(1) 0.794430D-03 0.278106D-03 0.342037D-02 14(1) 9(1) 0.461836D-03 0.559894D-04 -0.416819D-03 14(1) 10(1) -0.181734D-03 0.190012D-03 0.374965D-03 14(1) 11(1) 0.678191D-04 0.945449D-03 0.881069D-03 14(1) 12(1) -0.278827D-03 0.212990D-02 0.150389D-02 14(1) 13(1) 0.841583D-03 -0.454388D-02 -0.127973D-02 15(1) 1(1) 0.159322D-03 0.298115D-03 0.759674D-03 15(1) 2(1) -0.123027D-03 0.214523D-02 0.901804D-03 15(1) 3(1) -0.104409D-02 0.283867D-03 0.969301D-04 15(1) 4(1) -0.122776D-02 -0.126757D-03 0.194561D-03 15(1) 5(1) 0.107782D-02 0.440019D-04 -0.537750D-04 15(1) 6(1) 0.663002D-03 -0.797594D-03 0.777915D-03 15(1) 7(1) -0.717710D-05 -0.341065D-02 -0.440641D-03 15(1) 8(1) 0.915943D-04 0.931286D-04 0.111391D-02 15(1) 9(1) -0.169837D-03 -0.222642D-03 0.332691D-03 15(1) 10(1) 0.482434D-03 -0.282121D-03 -0.528197D-03 15(1) 11(1) -0.402405D-03 0.196234D-02 -0.434204D-03 15(1) 12(1) 0.115846D-03 0.284060D-02 -0.269745D-04 15(1) 13(1) -0.689839D-03 -0.140390D-02 -0.197245D-02 15(1) 14(1) 0.158172D-03 -0.731496D-03 0.156412D-02 16(1) 1(1) 0.400221D-03 -0.355305D-03 0.156815D-02 16(1) 2(1) 0.248908D-03 -0.142945D-02 0.817644D-03 16(1) 3(1) -0.105878D-04 0.396486D-03 -0.144042D-03 16(1) 4(1) 0.179337D-03 -0.387157D-03 0.858225D-03 16(1) 5(1) 0.579990D-04 0.236932D-03 0.100009D-02 16(1) 6(1) -0.994949D-03 0.623796D-03 0.424172D-03 16(1) 7(1) -0.520925D-03 -0.772928D-03 -0.104429D-02 16(1) 8(1) -0.136416D-03 -0.120564D-02 -0.584498D-03 16(1) 9(1) 0.979932D-03 0.525392D-03 -0.352955D-03 16(1) 10(1) 0.802462D-03 -0.262994D-03 0.198062D-03 16(1) 11(1) -0.172154D-02 0.955069D-03 -0.238208D-02 16(1) 12(1) -0.944786D-03 0.562815D-03 -0.743072D-04 16(1) 13(1) -0.431163D-03 0.794436D-03 -0.347468D-02 16(1) 14(1) 0.210692D-03 0.428088D-02 -0.145787D-03 16(1) 15(1) -0.531616D-03 0.383769D-05 -0.412134D-03 17(1) 1(1) -0.774624D-04 -0.529847D-03 -0.856947D-03 17(1) 2(1) -0.152941D-03 0.637624D-03 -0.289458D-03 17(1) 3(1) -0.263230D-03 -0.616393D-03 -0.709404D-04 17(1) 4(1) -0.200676D-03 0.162439D-03 -0.143784D-03 17(1) 5(1) 0.232409D-03 -0.329557D-03 -0.249401D-04 17(1) 6(1) 0.148232D-03 0.672395D-03 0.669129D-03 17(1) 7(1) -0.606760D-04 -0.854373D-03 0.219870D-02 17(1) 8(1) -0.221453D-02 -0.140440D-02 0.137942D-02 17(1) 9(1) 0.323812D-03 0.105054D-04 -0.250758D-03 17(1) 10(1) 0.230020D-03 0.452512D-04 -0.689001D-03 17(1) 11(1) 0.602032D-03 -0.187124D-02 0.217656D-02 17(1) 12(1) -0.106742D-03 -0.418864D-02 0.134378D-02 17(1) 13(1) -0.358290D-03 0.610234D-02 0.180458D-02 17(1) 14(1) 0.569972D-03 -0.238249D-02 0.153580D-03 17(1) 15(1) 0.279742D-04 0.309736D-02 0.473973D-03 17(1) 16(1) -0.186870D-04 -0.285797D-02 -0.221668D-02 18(1) 1(1) -0.277413D-03 0.124237D-02 -0.441348D-03 18(1) 2(1) 0.774342D-05 0.216637D-03 -0.152096D-03 18(1) 3(1) 0.888379D-04 0.664518D-03 -0.869855D-04 18(1) 4(1) 0.450585D-03 -0.300743D-03 0.967287D-03 18(1) 5(1) -0.745958D-04 0.785475D-03 0.103961D-02 18(1) 6(1) -0.891504D-03 0.728257D-03 -0.167160D-03 18(1) 7(1) 0.102375D-03 0.101832D-02 0.770687D-03 18(1) 8(1) 0.377482D-03 0.105221D-03 -0.143822D-04 18(1) 9(1) -0.756660D-04 0.890189D-03 -0.798844D-03 18(1) 10(1) -0.484130D-03 -0.657440D-03 -0.105533D-03 18(1) 11(1) 0.609370D-03 0.260435D-02 0.185078D-02 18(1) 12(1) 0.130772D-03 -0.738248D-03 0.414340D-03 18(1) 13(1) 0.150668D-03 0.109117D-02 0.384475D-03 18(1) 14(1) 0.187282D-03 -0.194968D-02 -0.879299D-03 18(1) 15(1) -0.154806D-03 0.350540D-03 0.959876D-03 18(1) 16(1) 0.235055D-03 0.244172D-03 0.732109D-03 18(1) 17(1) 0.390359D-03 -0.664419D-03 0.138153D-02 19(1) 1(1) 0.199089D-05 -0.244119D-03 -0.648136D-04 19(1) 2(1) -0.178872D-03 0.257145D-03 -0.125721D-03 19(1) 3(1) 0.808202D-03 0.104854D-02 0.177912D-03 19(1) 4(1) 0.769465D-03 -0.254435D-03 -0.674572D-03 19(1) 5(1) -0.125857D-02 0.913703D-03 -0.268522D-03 19(1) 6(1) -0.154740D-02 -0.713401D-04 0.598080D-03 19(1) 7(1) 0.379740D-03 -0.105040D-02 0.254824D-03 19(1) 8(1) -0.129300D-03 -0.104505D-02 0.215965D-03 19(1) 9(1) 0.367998D-03 0.322702D-03 -0.198761D-03 19(1) 10(1) -0.122328D-02 -0.402231D-03 0.611602D-03 19(1) 11(1) -0.881200D-03 -0.981133D-03 0.662981D-03 19(1) 12(1) 0.162636D-02 -0.322905D-03 -0.129085D-02 19(1) 13(1) 0.383766D-03 0.205375D-02 -0.190343D-03 19(1) 14(1) 0.148640D-04 -0.968916D-03 0.295599D-03 19(1) 15(1) 0.272447D-04 0.521024D-03 0.430007D-03 19(1) 16(1) -0.183173D-03 -0.183670D-02 -0.268652D-03 19(1) 17(1) 0.558829D-03 0.398677D-03 0.695601D-03 19(1) 18(1) 0.168161D-03 0.393865D-04 0.416686D-03 20(1) 1(1) 0.328831D-03 -0.905959D-03 0.657545D-03 20(1) 2(1) -0.131376D-04 0.481316D-03 -0.109950D-03 20(1) 3(1) -0.231258D-03 0.225945D-03 -0.285285D-03 20(1) 4(1) -0.371155D-04 0.141322D-03 0.773823D-03 20(1) 5(1) 0.694763D-03 -0.911694D-04 0.927165D-03 20(1) 6(1) 0.829014D-03 0.968704D-04 -0.752552D-03 20(1) 7(1) -0.893509D-05 -0.146275D-02 0.912313D-03 20(1) 8(1) 0.229679D-03 -0.235056D-02 -0.450882D-03 20(1) 9(1) -0.290962D-03 0.434631D-03 -0.377849D-03 20(1) 10(1) 0.765434D-03 0.361700D-03 -0.524050D-03 20(1) 11(1) -0.266553D-03 -0.181707D-02 -0.100497D-02 20(1) 12(1) -0.199881D-03 -0.130335D-02 -0.231529D-02 20(1) 13(1) -0.421017D-03 0.255222D-02 -0.246582D-03 20(1) 14(1) 0.123775D-04 -0.176182D-02 0.995806D-03 20(1) 15(1) 0.621990D-03 0.190461D-02 0.108885D-02 20(1) 16(1) 0.310809D-03 -0.235038D-02 -0.293267D-03 20(1) 17(1) 0.479100D-03 0.258456D-03 0.134835D-02 20(1) 18(1) 0.652689D-03 0.456233D-03 0.151404D-02 20(1) 19(1) -0.510691D-04 -0.318491D-03 -0.145190D-03 21(1) 1(1) 0.760124D-04 -0.970344D-03 0.556777D-04 21(1) 2(1) 0.131145D-03 0.870104D-03 0.119866D-02 21(1) 3(1) -0.146000D-03 0.388320D-03 0.386646D-04 21(1) 4(1) -0.135968D-03 -0.143378D-03 -0.809926D-04 21(1) 5(1) -0.953427D-05 0.406336D-03 -0.122299D-03 21(1) 6(1) 0.499432D-03 -0.457081D-03 0.326214D-03 21(1) 7(1) -0.212641D-03 0.203900D-02 -0.913728D-03 21(1) 8(1) 0.578706D-04 0.229650D-02 0.353395D-03 21(1) 9(1) 0.957159D-04 0.171480D-03 0.133569D-03 21(1) 10(1) -0.217958D-03 -0.288923D-03 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0.403429D-03 31(1) 14(1) 0.599476D-03 -0.686277D-02 -0.602082D-03 31(1) 15(1) 0.481392D-03 -0.449074D-02 -0.214378D-03 31(1) 16(1) 0.248118D-03 0.962026D-03 0.682686D-03 31(1) 17(1) 0.372987D-03 -0.301168D-02 0.896425D-03 31(1) 18(1) 0.169448D-02 -0.294296D-02 0.229540D-02 31(1) 19(1) -0.726544D-02 0.310804D-02 -0.494599D-02 31(1) 20(1) 0.443864D-03 -0.185712D-02 0.344385D-02 31(1) 21(1) 0.652468D-02 -0.122351D-01 0.171387D-01 31(1) 22(1) 0.214716D-02 -0.311988D-02 0.134068D-01 31(1) 23(1) 0.484628D-03 0.236702D-02 0.683830D-02 31(1) 24(1) -0.596535D-04 -0.864253D-03 -0.784383D-03 31(1) 25(1) -0.434717D-03 0.271339D-02 0.214165D-02 31(1) 26(1) 0.219961D-03 0.663086D-02 0.506862D-02 31(1) 27(1) 0.519657D-03 -0.423137D-02 0.184795D-02 31(1) 28(1) 0.109862D-02 0.350652D-03 0.283998D-03 31(1) 29(1) 0.125458D-02 0.295705D-02 0.603177D-03 31(1) 30(1) -0.177514D-02 0.506731D-03 0.113475D-02 32(1) 1(1) -0.242347D-02 0.253152D-03 0.341045D-02 32(1) 2(1) -0.963138D-03 -0.424553D-03 0.601406D-03 32(1) 3(1) -0.429486D-03 -0.101826D-02 0.144382D-03 32(1) 4(1) -0.258865D-03 0.666947D-04 0.134192D-03 32(1) 5(1) 0.200615D-03 -0.220860D-03 -0.352949D-03 32(1) 6(1) -0.352101D-03 -0.940302D-03 -0.214612D-03 32(1) 7(1) 0.199484D-04 -0.384155D-03 0.102421D-02 32(1) 8(1) 0.400998D-03 -0.565748D-03 0.979742D-03 32(1) 9(1) -0.228100D-03 0.169664D-02 -0.841197D-03 32(1) 10(1) -0.626021D-03 0.352907D-02 -0.673629D-03 32(1) 11(1) -0.395210D-02 0.515082D-01 0.859016D-02 32(1) 12(1) -0.142570D-02 0.239860D-01 0.376511D-02 32(1) 13(1) 0.370570D-03 -0.598114D-02 -0.170197D-02 32(1) 14(1) -0.378090D-05 0.229689D-02 0.149470D-03 32(1) 15(1) -0.233124D-03 -0.216981D-02 -0.874983D-03 32(1) 16(1) 0.429043D-03 0.926125D-03 0.613869D-03 32(1) 17(1) 0.289569D-03 -0.732056D-03 0.783840D-03 32(1) 18(1) 0.127627D-01 -0.709906D-02 0.257739D-02 32(1) 19(1) -0.731170D-02 -0.336604D-03 -0.816160D-02 32(1) 20(1) 0.422410D-02 -0.201771D-02 0.958735D-02 32(1) 21(1) -0.345061D-03 0.357535D-02 -0.945618D-02 32(1) 22(1) 0.111632D-02 -0.547781D-02 -0.618552D-03 32(1) 23(1) 0.266795D-03 0.441561D-03 0.361308D-02 32(1) 24(1) 0.126545D-02 -0.658087D-02 -0.869353D-02 32(1) 25(1) 0.105978D-02 0.631918D-02 0.694491D-02 32(1) 26(1) 0.298645D-04 0.320062D-02 0.895063D-02 32(1) 27(1) 0.186480D-02 -0.101269D-02 -0.106702D-03 32(1) 28(1) 0.150650D-03 -0.876607D-03 -0.109966D-01 32(1) 29(1) -0.368259D-02 0.426796D-02 -0.122501D-01 32(1) 30(1) -0.236550D-03 -0.365496D-02 -0.214169D-01 32(1) 31(1) 0.285576D-02 0.414718D-02 -0.499925D-03 33(1) 1(1) -0.617109D-03 -0.408097D-04 0.609052D-03 33(1) 2(1) -0.699722D-03 -0.267559D-03 0.151718D-03 33(1) 3(1) 0.223507D-03 0.783742D-03 0.239585D-03 33(1) 4(1) -0.644497D-03 -0.636923D-03 0.104244D-02 33(1) 5(1) -0.201202D-03 -0.336886D-04 0.376144D-04 33(1) 6(1) -0.261099D-03 -0.193572D-03 -0.223970D-03 33(1) 7(1) -0.615969D-04 -0.119205D-02 0.441704D-03 33(1) 8(1) 0.147309D-03 0.867678D-04 -0.766988D-03 33(1) 9(1) 0.927772D-03 0.302933D-03 -0.307990D-03 33(1) 10(1) 0.264374D-03 0.143123D-02 0.218775D-03 33(1) 11(1) -0.520674D-03 0.454946D-03 0.117019D-02 33(1) 12(1) -0.848927D-04 0.779257D-03 0.933188D-03 33(1) 13(1) 0.379661D-03 0.819648D-03 -0.107536D-04 33(1) 14(1) -0.548922D-04 0.370462D-03 -0.239633D-03 33(1) 15(1) 0.182447D-04 0.462414D-03 -0.136668D-02 33(1) 16(1) 0.458977D-03 0.112604D-02 -0.704799D-03 33(1) 17(1) 0.220711D-02 -0.124388D-02 0.913371D-02 33(1) 18(1) 0.995552D-03 -0.258836D-02 0.680454D-02 33(1) 19(1) -0.243104D-03 -0.171139D-01 -0.456797D-02 33(1) 20(1) -0.170925D-02 -0.910771D-03 -0.827918D-02 33(1) 21(1) -0.678788D-04 -0.117108D-02 0.531200D-03 33(1) 22(1) 0.735530D-03 -0.448294D-02 -0.481206D-02 33(1) 23(1) 0.118519D-03 -0.768524D-02 -0.431285D-02 33(1) 24(1) -0.374482D-03 -0.709083D-03 -0.232841D-02 33(1) 25(1) -0.429577D-03 -0.245927D-02 0.681616D-03 33(1) 26(1) 0.443480D-03 -0.291738D-03 0.207818D-02 33(1) 27(1) 0.294103D-03 0.407561D-03 -0.616975D-03 33(1) 28(1) -0.363838D-02 0.172355D-02 -0.116256D-01 33(1) 29(1) -0.559949D-02 0.176590D-02 -0.987310D-02 33(1) 30(1) -0.170563D-02 -0.270037D-03 -0.458154D-02 33(1) 31(1) -0.219217D-02 0.615941D-03 0.888577D-02 33(1) 32(1) -0.173875D-02 -0.108230D-02 -0.898262D-02 34(1) 1(1) -0.514377D-04 0.317702D-04 0.249113D-03 34(1) 2(1) -0.158434D-03 0.151481D-05 0.123130D-03 34(1) 3(1) 0.107788D-02 -0.857303D-03 0.876547D-03 34(1) 4(1) -0.936277D-03 0.248867D-02 0.583382D-03 34(1) 5(1) -0.372148D-03 0.257432D-03 -0.693554D-03 34(1) 6(1) -0.276040D-03 0.285288D-03 -0.236395D-05 34(1) 7(1) -0.318812D-04 0.328465D-03 0.112252D-04 34(1) 8(1) 0.110739D-03 0.288830D-03 0.420161D-03 34(1) 9(1) 0.240302D-02 0.178983D-02 0.172153D-02 34(1) 10(1) 0.278765D-03 -0.319510D-03 -0.174539D-02 34(1) 11(1) 0.412873D-03 0.132675D-03 -0.143939D-03 34(1) 12(1) -0.958970D-04 -0.765935D-03 -0.329240D-03 34(1) 13(1) -0.803921D-04 -0.752604D-03 -0.387254D-03 34(1) 14(1) -0.157613D-03 0.196038D-03 0.379112D-03 34(1) 15(1) -0.736806D-05 0.177226D-03 0.109859D-03 34(1) 16(1) -0.310814D-02 0.182051D-02 -0.437590D-03 34(1) 17(1) -0.914342D-03 0.143916D-02 -0.580810D-02 34(1) 18(1) 0.656950D-03 0.614433D-02 0.431758D-02 34(1) 19(1) 0.948168D-03 -0.433561D-02 0.739148D-02 34(1) 20(1) 0.811491D-03 -0.522242D-02 0.161971D-02 34(1) 21(1) -0.294418D-03 0.413492D-02 0.275042D-02 34(1) 22(1) 0.840123D-03 0.776043D-03 0.233225D-02 34(1) 23(1) 0.410131D-03 -0.130051D-02 0.801064D-04 34(1) 24(1) -0.201781D-03 0.401437D-03 -0.203683D-03 34(1) 25(1) -0.137317D-02 0.851736D-02 0.322024D-02 34(1) 26(1) 0.462166D-03 -0.264886D-03 0.175052D-02 34(1) 27(1) -0.388848D-03 0.753751D-03 -0.331550D-03 34(1) 28(1) -0.102590D-02 0.348014D-03 -0.223217D-02 34(1) 29(1) -0.594461D-04 0.259861D-03 -0.343656D-03 34(1) 30(1) -0.274568D-04 0.812167D-03 0.178670D-03 34(1) 31(1) -0.189573D-02 0.578386D-03 0.103574D-02 34(1) 32(1) 0.522414D-02 -0.927369D-03 -0.356686D-02 34(1) 33(1) 0.310525D-04 -0.742962D-03 0.117371D-02 35(1) 1(1) 0.967041D-03 -0.256003D-03 -0.215059D-02 35(1) 2(1) -0.121642D-03 -0.795796D-04 0.163010D-03 35(1) 3(1) 0.544817D-04 0.133359D-03 0.556734D-04 35(1) 4(1) 0.336742D-04 -0.675401D-04 -0.209374D-04 35(1) 5(1) 0.272042D-04 0.632874D-04 0.360581D-04 35(1) 6(1) 0.364592D-03 0.455518D-04 0.438255D-04 35(1) 7(1) -0.540545D-02 -0.212201D-03 0.890959D-03 35(1) 8(1) 0.815217D-03 0.535466D-03 -0.579834D-03 35(1) 9(1) -0.677852D-04 -0.274029D-04 0.659863D-04 35(1) 10(1) 0.117760D-03 0.335981D-04 -0.189645D-03 35(1) 11(1) 0.468757D-03 0.466252D-03 -0.814512D-03 35(1) 12(1) 0.112400D-02 0.237957D-03 -0.733921D-03 35(1) 13(1) -0.126707D-02 -0.906235D-04 -0.981331D-05 35(1) 14(1) 0.925472D-04 -0.876518D-03 -0.269741D-03 35(1) 15(1) -0.245795D-04 -0.426349D-03 0.100804D-02 35(1) 16(1) -0.163683D-02 -0.434943D-03 -0.716845D-02 35(1) 17(1) -0.361223D-04 -0.199636D-02 0.578188D-03 35(1) 18(1) -0.657940D-03 0.324710D-03 0.424529D-03 35(1) 19(1) -0.103104D-03 0.171121D-02 -0.315609D-03 35(1) 20(1) 0.325344D-03 0.119206D-01 0.979547D-02 35(1) 21(1) 0.137149D-02 0.207768D-03 -0.239943D-02 35(1) 22(1) 0.442899D-04 0.185640D-02 0.134978D-02 35(1) 23(1) -0.123229D-02 0.564460D-02 0.134465D-02 35(1) 24(1) 0.114942D-04 0.310450D-03 0.353340D-02 35(1) 25(1) 0.749770D-03 -0.220410D-04 -0.233872D-02 35(1) 26(1) 0.625032D-03 -0.714634D-03 -0.878545D-03 35(1) 27(1) 0.822591D-02 -0.254801D-02 -0.208332D-02 35(1) 28(1) -0.223318D-02 0.256471D-02 -0.540206D-02 35(1) 29(1) -0.515050D-02 0.251710D-02 -0.967896D-02 35(1) 30(1) -0.371768D-01 0.839703D-02 0.269820D-01 35(1) 31(1) 0.347227D-02 0.299571D-02 -0.139318D-02 35(1) 32(1) -0.275371D-03 -0.296932D-02 0.270704D-01 35(1) 33(1) -0.270326D-01 0.286416D-02 -0.283556D-02 35(1) 34(1) 0.989048D-04 -0.649477D-04 0.280140D-03 36(1) 1(1) -0.856816D-03 -0.111779D-02 -0.525408D-02 36(1) 2(1) -0.824544D-03 0.299288D-03 -0.421409D-03 36(1) 3(1) -0.577930D-03 -0.696542D-03 0.183430D-03 36(1) 4(1) -0.270416D-03 -0.502092D-03 0.961566D-04 36(1) 5(1) 0.493985D-04 0.183635D-03 -0.492048D-04 36(1) 6(1) 0.602513D-04 0.113768D-02 0.303747D-03 36(1) 7(1) -0.224388D-02 0.128715D-02 -0.385027D-03 36(1) 8(1) -0.416676D-02 0.107182D-02 -0.357406D-03 36(1) 9(1) -0.487264D-03 0.308430D-03 0.355733D-03 36(1) 10(1) -0.461301D-04 0.485587D-03 0.324005D-03 36(1) 11(1) 0.339579D-03 -0.458630D-03 -0.285288D-02 36(1) 12(1) -0.281145D-02 0.306358D-03 -0.216015D-02 36(1) 13(1) 0.334103D-02 -0.129369D-02 0.199399D-02 36(1) 14(1) -0.535469D-03 -0.194015D-02 -0.345307D-03 36(1) 15(1) 0.202023D-02 0.134087D-02 0.153296D-02 36(1) 16(1) -0.294346D-02 -0.561350D-03 -0.113326D-01 36(1) 17(1) 0.195212D-02 -0.164254D-01 0.436157D-02 36(1) 18(1) 0.128029D-02 -0.292264D-02 0.865140D-03 36(1) 19(1) -0.504140D-03 0.301758D-03 -0.837358D-02 36(1) 20(1) 0.130935D-02 0.430229D-02 0.232553D-02 36(1) 21(1) 0.754546D-03 0.219376D-02 -0.113954D-02 36(1) 22(1) 0.912392D-04 -0.750922D-02 -0.136449D-02 36(1) 23(1) -0.954365D-04 0.139055D-02 -0.176637D-04 36(1) 24(1) -0.197024D-02 -0.324906D-03 0.197131D-02 36(1) 25(1) 0.129963D-02 0.752253D-03 -0.507013D-02 36(1) 26(1) 0.201324D-01 0.771830D-02 -0.116781D-01 36(1) 27(1) 0.185822D-02 -0.688237D-02 -0.183705D-02 36(1) 28(1) 0.291717D-02 -0.298318D-02 0.107002D-02 36(1) 29(1) 0.576319D-02 -0.103876D-02 0.758898D-02 36(1) 30(1) -0.153290D-01 -0.556490D-02 0.161499D-01 36(1) 31(1) 0.350218D-02 0.775740D-03 -0.741256D-02 36(1) 32(1) -0.596889D-01 -0.156147D-01 0.511133D-01 36(1) 33(1) -0.170899D-01 -0.201058D-02 0.452073D-02 36(1) 34(1) 0.228602D-02 0.772930D-04 -0.135889D-02 36(1) 35(1) -0.265799D-01 -0.376231D-02 0.111368D-01 ================================================== 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) 3648.023 3505.876 50.24684606 50.10714634 2(1) 3635.781 3469.939 84.12209878 55.19491631 3(1) 3118.742 2991.057 9.33694928 16.98172631 4(1) 3105.369 2974.145 15.63970401 10.53157993 5(1) 3038.928 2862.772 15.18966668 7.79613568 6(1) 3010.738 2886.109 14.97271369 17.53402841 7(1) 1837.820 1804.404 196.75934493 156.11140749 8(1) 1800.495 1765.462 1012.75386998 615.76653573 9(1) 1497.086 1458.994 1.51394068 0.88404931 10(1) 1494.263 1462.354 8.15222356 0.45373277 11(1) 1422.840 1393.674 20.69049414 21.81456800 12(1) 1412.230 1378.992 47.57945211 46.67614263 13(1) 1390.418 1363.669 93.80819139 47.69507274 14(1) 1354.866 1331.140 54.84427709 19.67526389 15(1) 1342.752 1299.295 50.67787129 9.72173837 16(1) 1292.012 1257.392 82.67297325 43.22083639 17(1) 1191.291 1156.154 62.95014581 46.80187439 18(1) 1126.763 1104.030 8.30471848 2.10487992 19(1) 1115.493 1081.672 13.86472233 15.68690761 20(1) 1048.759 1029.028 26.04716645 19.22102591 21(1) 989.050 965.468 26.08303205 22.81958967 22(1) 948.791 929.304 11.42607627 11.55568712 23(1) 808.639 797.969 9.87620453 6.35491763 24(1) 763.226 759.307 13.54099827 9.18384868 25(1) 732.643 723.111 5.96222019 9.59226043 26(1) 665.119 654.452 12.91263372 8.22759222 27(1) 629.128 619.347 13.76403754 11.75366232 28(1) 575.378 619.583 63.91452184 9.81480294 29(1) 552.794 490.364 93.08151886 114.24223400 30(1) 443.617 477.559 21.59609154 9.49213469 31(1) 382.077 383.154 16.54910152 13.86881909 32(1) 365.381 184.981 61.87866810 30.77847903 33(1) 243.160 261.003 5.34352167 5.06242773 34(1) 221.221 210.556 0.20041767 2.83491655 35(1) 134.694 122.845 0.81270888 0.18413786 36(1) 93.913 27.816 4.11617059 6.95212015 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7296.045 6869.083 2.65328894 2(2) 7271.562 6801.504 2.72694128 3(2) 6237.483 5911.836 0.20880512 4(2) 6210.738 5862.205 0.43190030 5(2) 6077.856 5796.006 0.01354828 6(2) 6021.476 5645.746 0.92928679 7(2) 3675.640 3600.437 0.85738260 8(2) 3600.990 3519.813 0.46882032 9(2) 2994.173 2937.927 12.68325845 10(2) 2988.526 2926.134 0.07429763 11(2) 2845.679 2774.481 0.24010376 12(2) 2824.461 2753.492 0.15014892 13(2) 2780.835 2719.105 0.16097063 14(2) 2709.733 2640.554 0.54659489 15(2) 2685.504 2610.874 1.18950000 16(2) 2584.023 2519.500 0.02374305 17(2) 2382.583 2309.456 0.45428726 18(2) 2253.526 2201.645 0.13750227 19(2) 2230.985 2157.071 0.01354095 20(2) 2097.519 2055.716 0.07602803 21(2) 1978.101 1928.867 5.59009671 22(2) 1897.583 1857.738 0.74564278 23(2) 1617.277 1594.091 1.77871009 24(2) 1526.452 1514.278 2.25715647 25(2) 1465.285 1444.738 0.78032080 26(2) 1330.237 1310.104 0.07116331 27(2) 1258.256 1237.765 0.17607133 28(2) 1150.757 1129.255 2.89262508 29(2) 1105.588 1089.669 7.80892569 30(2) 887.233 846.467 0.46629195 31(2) 764.155 765.858 0.00950768 32(2) 730.762 379.953 6.54716563 33(2) 486.319 480.334 0.14094940 34(2) 442.442 463.341 1.03298604 35(2) 269.387 244.373 0.34279877 36(2) 187.825 18.394 0.19496738 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 7283.804 6974.224 0.01363573 3(1) 1(1) 6766.764 6487.549 0.00026290 3(1) 2(1) 6754.523 6451.432 0.00005004 4(1) 1(1) 6753.391 6474.249 0.00024983 4(1) 2(1) 6741.150 6437.755 0.00021184 4(1) 3(1) 6224.110 5914.810 0.20044754 5(1) 1(1) 6686.951 6422.008 0.00071989 5(1) 2(1) 6674.709 6385.632 0.00054381 5(1) 3(1) 6157.669 5838.522 0.05055773 5(1) 4(1) 6144.297 5802.112 0.11189242 6(1) 1(1) 6658.761 6391.699 0.01785780 6(1) 2(1) 6646.519 6356.923 0.00183281 6(1) 3(1) 6129.479 5867.124 0.02240117 6(1) 4(1) 6116.107 5852.093 0.02272388 6(1) 5(1) 6049.666 5801.780 0.04898365 7(1) 1(1) 5485.843 5311.070 0.39775093 7(1) 2(1) 5473.601 5273.439 0.72060553 7(1) 3(1) 4956.562 4785.959 0.03891151 7(1) 4(1) 4943.189 4772.407 0.00858935 7(1) 5(1) 4876.748 4720.153 0.02052057 7(1) 6(1) 4848.558 4691.541 0.11793763 8(1) 1(1) 5448.518 5272.296 0.15878295 8(1) 2(1) 5436.276 5236.402 0.16493504 8(1) 3(1) 4919.237 4746.890 0.00712580 8(1) 4(1) 4905.864 4733.287 0.00036095 8(1) 5(1) 4839.423 4680.978 0.00641656 8(1) 6(1) 4811.233 4652.721 0.04361052 8(1) 7(1) 3638.315 3552.488 21.63651857 9(1) 1(1) 5145.109 4964.569 0.00649759 9(1) 2(1) 5132.867 4928.637 0.00140937 9(1) 3(1) 4615.828 4432.158 0.13452599 9(1) 4(1) 4602.455 4411.789 0.22066359 9(1) 5(1) 4536.014 4355.247 0.08825949 9(1) 6(1) 4507.824 4346.694 0.02312713 9(1) 7(1) 3334.907 3263.078 0.03448689 9(1) 8(1) 3297.581 3223.916 0.00022333 10(1) 1(1) 5142.286 4964.029 0.02378517 10(1) 2(1) 5130.044 4928.471 0.00040937 10(1) 3(1) 4613.004 4425.872 0.17945052 10(1) 4(1) 4599.632 4416.822 0.15967236 10(1) 5(1) 4533.191 4357.054 0.12156926 10(1) 6(1) 4505.001 4346.071 0.02562905 10(1) 7(1) 3332.083 3262.869 0.02219700 10(1) 8(1) 3294.758 3223.728 0.00650171 10(1) 9(1) 2991.349 2913.126 0.36783474 11(1) 1(1) 5070.862 4890.897 0.53593904 11(1) 2(1) 5058.621 4860.034 0.00762985 11(1) 3(1) 4541.581 4368.712 0.19324885 11(1) 4(1) 4528.208 4356.977 0.02736135 11(1) 5(1) 4461.768 4309.303 0.06536426 11(1) 6(1) 4433.577 4277.544 0.02031903 11(1) 7(1) 3260.660 3192.383 1.19664770 11(1) 8(1) 3223.335 3154.357 0.40337514 11(1) 9(1) 2919.926 2847.832 0.05533258 11(1) 10(1) 2917.103 2846.562 0.12727715 12(1) 1(1) 5060.253 4886.651 0.07977253 12(1) 2(1) 5048.012 4850.756 0.01129178 12(1) 3(1) 4530.972 4357.565 0.14355862 12(1) 4(1) 4517.599 4345.502 0.21526410 12(1) 5(1) 4451.158 4306.598 0.12940184 12(1) 6(1) 4422.968 4268.186 0.06342972 12(1) 7(1) 3250.051 3184.707 0.38814546 12(1) 8(1) 3212.725 3146.105 0.23777544 12(1) 9(1) 2909.317 2836.524 0.32630296 12(1) 10(1) 2906.493 2836.642 0.20090319 12(1) 11(1) 2835.070 2764.158 0.14641560 13(1) 1(1) 5038.440 4862.467 0.16271522 13(1) 2(1) 5026.199 4829.902 0.03615744 13(1) 3(1) 4509.159 4342.244 0.07980724 13(1) 4(1) 4495.786 4329.140 0.04092416 13(1) 5(1) 4429.345 4278.881 0.05382264 13(1) 6(1) 4401.155 4252.974 0.03251580 13(1) 7(1) 3228.238 3165.141 0.09529999 13(1) 8(1) 3190.913 3124.368 0.31922502 13(1) 9(1) 2887.504 2819.750 0.01158602 13(1) 10(1) 2884.680 2818.477 0.09679342 13(1) 11(1) 2813.257 2748.553 0.47429012 13(1) 12(1) 2802.648 2737.960 0.09833615 14(1) 1(1) 5002.889 4829.181 0.02748439 14(1) 2(1) 4990.648 4785.803 0.69924738 14(1) 3(1) 4473.608 4304.822 0.03884608 14(1) 4(1) 4460.235 4291.279 0.05646997 14(1) 5(1) 4393.794 4239.063 0.04019161 14(1) 6(1) 4365.604 4210.538 0.05684311 14(1) 7(1) 3192.687 3125.458 0.97775028 14(1) 8(1) 3155.361 3084.805 0.61981854 14(1) 9(1) 2851.953 2781.495 0.01757454 14(1) 10(1) 2849.129 2781.625 0.00944751 14(1) 11(1) 2777.706 2713.467 0.07359241 14(1) 12(1) 2767.097 2703.670 0.30105098 14(1) 13(1) 2745.284 2680.985 0.99825973 15(1) 1(1) 4990.775 4814.788 0.05390617 15(1) 2(1) 4978.533 4774.355 0.41986053 15(1) 3(1) 4461.494 4291.077 0.08200499 15(1) 4(1) 4448.121 4277.442 0.10815159 15(1) 5(1) 4381.680 4224.991 0.07981388 15(1) 6(1) 4353.490 4198.684 0.11428968 15(1) 7(1) 3180.572 3112.176 0.59605363 15(1) 8(1) 3143.247 3072.381 0.06258419 15(1) 9(1) 2839.838 2767.122 0.00847367 15(1) 10(1) 2837.015 2766.593 0.02649294 15(1) 11(1) 2765.592 2699.235 0.18364338 15(1) 12(1) 2754.982 2689.500 0.35205512 15(1) 13(1) 2733.170 2665.089 0.27351366 15(1) 14(1) 2697.618 2622.531 0.12768742 16(1) 1(1) 4940.034 4765.988 0.21190140 16(1) 2(1) 4927.793 4730.511 0.21249294 16(1) 3(1) 4410.753 4243.828 0.01223728 16(1) 4(1) 4397.380 4230.207 0.06292828 16(1) 5(1) 4330.939 4178.148 0.07170003 16(1) 6(1) 4302.749 4151.982 0.10482121 16(1) 7(1) 3129.832 3065.143 0.09725523 16(1) 8(1) 3092.507 3026.612 0.08890051 16(1) 9(1) 2789.098 2720.359 0.05995194 16(1) 10(1) 2786.274 2719.657 0.03313490 16(1) 11(1) 2714.851 2647.890 0.40951206 16(1) 12(1) 2704.242 2642.247 0.05198427 16(1) 13(1) 2682.429 2622.132 0.54736778 16(1) 14(1) 2646.878 2585.229 0.76997131 16(1) 15(1) 2634.764 2570.985 0.01883912 17(1) 1(1) 4839.314 4660.647 0.07706727 17(1) 2(1) 4827.073 4623.805 0.03846815 17(1) 3(1) 4310.033 4138.255 0.03044263 17(1) 4(1) 4296.660 4124.869 0.00583357 17(1) 5(1) 4230.219 4072.611 0.01076631 17(1) 6(1) 4202.029 4035.960 0.06024913 17(1) 7(1) 3029.112 2959.292 0.26683215 17(1) 8(1) 2991.787 2916.928 0.41470586 17(1) 9(1) 2688.378 2615.378 0.00710882 17(1) 10(1) 2685.554 2615.171 0.02243214 17(1) 11(1) 2614.131 2545.341 0.35454519 17(1) 12(1) 2603.522 2536.051 0.79517181 17(1) 13(1) 2581.709 2513.420 1.65347938 17(1) 14(1) 2546.158 2477.678 0.24173387 17(1) 15(1) 2534.044 2464.722 0.39191738 17(1) 16(1) 2483.303 2416.037 0.51184108 18(1) 1(1) 4774.786 4604.567 0.13535583 18(1) 2(1) 4762.544 4573.132 0.00519328 18(1) 3(1) 4245.504 4081.926 0.03021193 18(1) 4(1) 4232.132 4070.671 0.08102448 18(1) 5(1) 4165.691 4018.096 0.11083418 18(1) 6(1) 4137.501 3989.108 0.08740895 18(1) 7(1) 2964.583 2906.674 0.07726343 18(1) 8(1) 2927.258 2867.949 0.00714171 18(1) 9(1) 2623.849 2561.902 0.05958933 18(1) 10(1) 2621.026 2561.234 0.02811082 18(1) 11(1) 2549.603 2490.651 0.42670758 18(1) 12(1) 2538.993 2482.792 0.02950317 18(1) 13(1) 2517.181 2463.871 0.05431089 18(1) 14(1) 2481.629 2426.335 0.18111805 18(1) 15(1) 2469.515 2411.573 0.04171689 18(1) 16(1) 2418.775 2364.223 0.02491893 18(1) 17(1) 2318.054 2259.141 0.09155141 19(1) 1(1) 4763.515 4589.039 0.00474123 19(1) 2(1) 4751.274 4551.582 0.00839725 19(1) 3(1) 4234.234 4062.150 0.11737538 19(1) 4(1) 4220.862 4047.507 0.07287781 19(1) 5(1) 4154.421 3995.475 0.16117235 19(1) 6(1) 4126.231 3969.516 0.17724327 19(1) 7(1) 2953.313 2885.890 0.06133803 19(1) 8(1) 2915.988 2846.932 0.05327196 19(1) 9(1) 2612.579 2537.582 0.01146788 19(1) 10(1) 2609.756 2537.794 0.08352054 19(1) 11(1) 2538.332 2469.508 0.08712853 19(1) 12(1) 2527.723 2459.347 0.17585928 19(1) 13(1) 2505.910 2441.403 0.17401527 19(1) 14(1) 2470.359 2403.326 0.03994714 19(1) 15(1) 2458.245 2388.802 0.01768325 19(1) 16(1) 2407.504 2343.668 0.13204827 19(1) 17(1) 2306.784 2236.559 0.03459259 19(1) 18(1) 2242.256 2183.176 0.00719312 20(1) 1(1) 4696.782 4533.336 0.09993438 20(1) 2(1) 4684.540 4497.584 0.01776624 20(1) 3(1) 4167.501 4009.458 0.01207164 20(1) 4(1) 4154.128 3994.209 0.04011304 20(1) 5(1) 4087.687 3942.524 0.08623264 20(1) 6(1) 4059.497 3912.482 0.08002146 20(1) 7(1) 2886.580 2832.190 0.13631114 20(1) 8(1) 2849.254 2793.355 0.26151643 20(1) 9(1) 2545.846 2484.587 0.01675143 20(1) 10(1) 2543.022 2485.111 0.03989582 20(1) 11(1) 2471.599 2419.075 0.17169378 20(1) 12(1) 2460.990 2408.039 0.27684217 20(1) 13(1) 2439.177 2388.293 0.26113740 20(1) 14(1) 2403.626 2349.963 0.15586796 20(1) 15(1) 2391.511 2335.829 0.19669891 20(1) 16(1) 2340.771 2290.346 0.21166954 20(1) 17(1) 2240.051 2184.259 0.07479035 20(1) 18(1) 2175.522 2130.491 0.10096772 20(1) 19(1) 2164.252 2106.802 0.00426897 21(1) 1(1) 4637.073 4468.871 0.06878309 21(1) 2(1) 4624.831 4431.350 0.15867051 21(1) 3(1) 4107.792 3946.424 0.01109477 21(1) 4(1) 4094.419 3933.355 0.00290488 21(1) 5(1) 4027.978 3881.042 0.01132288 21(1) 6(1) 3999.788 3852.327 0.03523322 21(1) 7(1) 2826.871 2768.856 0.22588250 21(1) 8(1) 2789.545 2729.410 0.23877733 21(1) 9(1) 2486.137 2423.748 0.00221401 21(1) 10(1) 2483.313 2423.627 0.01362829 21(1) 11(1) 2411.890 2353.644 0.28585145 21(1) 12(1) 2401.281 2345.557 0.12560312 21(1) 13(1) 2379.468 2326.362 0.22954631 21(1) 14(1) 2343.917 2285.812 0.34447832 21(1) 15(1) 2331.802 2269.918 0.67608035 21(1) 16(1) 2281.062 2227.747 0.41749600 21(1) 17(1) 2180.342 2119.173 0.35674671 21(1) 18(1) 2115.813 2068.096 0.09175229 21(1) 19(1) 2104.543 2046.125 0.04651817 21(1) 20(1) 2037.810 1993.154 0.16435573 22(1) 1(1) 4596.814 4434.238 0.15373413 22(1) 2(1) 4584.572 4397.787 0.06430342 22(1) 3(1) 4067.533 3908.175 0.02021360 22(1) 4(1) 4054.160 3896.764 0.00346981 22(1) 5(1) 3987.719 3844.324 0.04894130 22(1) 6(1) 3959.529 3817.219 0.08485409 22(1) 7(1) 2786.612 2732.919 0.01854440 22(1) 8(1) 2749.286 2694.148 0.02355925 22(1) 9(1) 2445.878 2386.102 0.03676105 22(1) 10(1) 2443.054 2386.180 0.01147661 22(1) 11(1) 2371.631 2319.333 0.12151320 22(1) 12(1) 2361.022 2309.542 0.05966155 22(1) 13(1) 2339.209 2289.564 0.93827784 22(1) 14(1) 2303.658 2252.435 0.10469244 22(1) 15(1) 2291.543 2238.673 0.19663042 22(1) 16(1) 2240.803 2189.560 0.06690584 22(1) 17(1) 2140.083 2084.878 0.17473261 22(1) 18(1) 2075.554 2029.635 0.40184852 22(1) 19(1) 2064.284 2009.711 0.02850838 22(1) 20(1) 1997.551 1957.506 0.21744591 22(1) 21(1) 1937.842 1893.548 3.37161429 23(1) 1(1) 4456.661 4302.788 0.01647899 23(1) 2(1) 4444.420 4266.483 0.03734516 23(1) 3(1) 3927.380 3778.705 0.00630281 23(1) 4(1) 3914.007 3764.642 0.02188626 23(1) 5(1) 3847.567 3712.812 0.02878345 23(1) 6(1) 3819.376 3683.916 0.02262089 23(1) 7(1) 2646.459 2602.262 0.06145508 23(1) 8(1) 2609.134 2562.975 0.24399170 23(1) 9(1) 2305.725 2254.820 0.02663102 23(1) 10(1) 2302.902 2255.686 0.04923006 23(1) 11(1) 2231.478 2187.785 0.12429281 23(1) 12(1) 2220.869 2178.933 0.13550395 23(1) 13(1) 2199.056 2158.805 0.07037547 23(1) 14(1) 2163.505 2119.626 0.15600170 23(1) 15(1) 2151.391 2106.389 0.15534895 23(1) 16(1) 2100.650 2058.777 0.09679708 23(1) 17(1) 1999.930 1953.127 0.07323905 23(1) 18(1) 1935.402 1901.810 0.15414307 23(1) 19(1) 1924.131 1879.061 0.05612187 23(1) 20(1) 1857.398 1826.810 4.23870272 23(1) 21(1) 1797.689 1762.172 43.10718917 23(1) 22(1) 1757.430 1727.145 4.16997778 24(1) 1(1) 4411.249 4262.586 0.02705970 24(1) 2(1) 4399.007 4226.096 0.01273142 24(1) 3(1) 3881.968 3738.420 0.00054400 24(1) 4(1) 3868.595 3724.807 0.00030370 24(1) 5(1) 3802.154 3672.669 0.00040133 24(1) 6(1) 3773.964 3643.960 0.04917122 24(1) 7(1) 2601.046 2558.497 0.06255483 24(1) 8(1) 2563.721 2520.372 0.01115548 24(1) 9(1) 2260.313 2215.770 0.00025434 24(1) 10(1) 2257.489 2215.435 0.00132586 24(1) 11(1) 2186.066 2146.452 0.04783399 24(1) 12(1) 2175.457 2137.616 0.02796988 24(1) 13(1) 2153.644 2117.750 0.00136006 24(1) 14(1) 2118.093 2085.993 0.02588630 24(1) 15(1) 2105.978 2066.153 0.00625852 24(1) 16(1) 2055.238 2020.604 0.03153417 24(1) 17(1) 1954.518 1909.640 0.08727982 24(1) 18(1) 1889.989 1860.398 0.02842573 24(1) 19(1) 1878.719 1838.367 0.16737704 24(1) 20(1) 1811.986 1785.367 0.65104017 24(1) 21(1) 1752.277 1720.089 0.09484314 24(1) 22(1) 1712.018 1686.208 0.00838914 24(1) 23(1) 1571.865 1554.803 0.03054048 25(1) 1(1) 4380.665 4228.415 0.08381143 25(1) 2(1) 4368.424 4191.469 0.05727180 25(1) 3(1) 3851.384 3703.980 0.00634441 25(1) 4(1) 3838.011 3690.368 0.01762846 25(1) 5(1) 3771.570 3638.316 0.00074354 25(1) 6(1) 3743.380 3610.285 0.05447754 25(1) 7(1) 2570.463 2524.839 0.13011420 25(1) 8(1) 2533.138 2486.182 0.04991320 25(1) 9(1) 2229.729 2181.181 0.00571041 25(1) 10(1) 2226.905 2181.402 0.01053521 25(1) 11(1) 2155.482 2112.654 0.10139186 25(1) 12(1) 2144.873 2103.887 0.07022570 25(1) 13(1) 2123.060 2083.084 0.39909023 25(1) 14(1) 2087.509 2045.728 0.29395325 25(1) 15(1) 2075.395 2033.745 0.53041419 25(1) 16(1) 2024.654 1984.429 0.29465844 25(1) 17(1) 1923.934 1879.652 1.42551944 25(1) 18(1) 1859.406 1826.348 1.61601904 25(1) 19(1) 1848.135 1804.260 0.39024098 25(1) 20(1) 1781.402 1751.443 0.72476286 25(1) 21(1) 1721.693 1687.751 1.15171357 25(1) 22(1) 1681.434 1651.584 0.18970992 25(1) 23(1) 1541.281 1521.513 0.32923501 25(1) 24(1) 1495.869 1480.200 3.42404340 26(1) 1(1) 4313.141 4160.745 0.17638884 26(1) 2(1) 4300.900 4124.973 0.02244900 26(1) 3(1) 3783.860 3636.900 0.01379560 26(1) 4(1) 3770.487 3623.728 0.01011748 26(1) 5(1) 3704.046 3571.505 0.00961740 26(1) 6(1) 3675.856 3541.597 0.04192794 26(1) 7(1) 2502.939 2456.916 0.48781033 26(1) 8(1) 2465.614 2419.387 0.58258862 26(1) 9(1) 2162.205 2114.086 0.00368827 26(1) 10(1) 2159.381 2114.638 0.00635966 26(1) 11(1) 2087.958 2045.080 0.18971183 26(1) 12(1) 2077.349 2036.672 0.16221082 26(1) 13(1) 2055.536 2016.482 0.34934930 26(1) 14(1) 2019.985 1978.345 0.15371014 26(1) 15(1) 2007.871 1965.928 0.47027768 26(1) 16(1) 1957.130 1918.649 0.16683553 26(1) 17(1) 1856.410 1812.789 13.71285824 26(1) 18(1) 1791.881 1759.237 8.68598351 26(1) 19(1) 1780.611 1737.116 2.86455572 26(1) 20(1) 1713.878 1684.660 0.22308817 26(1) 21(1) 1654.169 1620.770 0.79196858 26(1) 22(1) 1613.910 1585.303 0.15510287 26(1) 23(1) 1473.757 1452.905 1.40421705 26(1) 24(1) 1428.345 1414.176 0.13241043 26(1) 25(1) 1397.761 1379.195 6.60749957 27(1) 1(1) 4277.151 4124.444 0.03090425 27(1) 2(1) 4264.909 4088.712 0.38494978 27(1) 3(1) 3747.870 3600.632 0.01140293 27(1) 4(1) 3734.497 3587.054 0.00216665 27(1) 5(1) 3668.056 3534.948 0.00188866 27(1) 6(1) 3639.866 3506.315 0.03526876 27(1) 7(1) 2466.948 2424.402 0.06325504 27(1) 8(1) 2429.623 2380.600 1.20888631 27(1) 9(1) 2126.214 2077.831 0.03276174 27(1) 10(1) 2123.391 2077.861 0.00705618 27(1) 11(1) 2051.968 2009.517 0.46810239 27(1) 12(1) 2041.358 2000.758 0.67294329 27(1) 13(1) 2019.546 1980.295 1.57494400 27(1) 14(1) 1983.994 1940.276 0.08810218 27(1) 15(1) 1971.880 1928.110 0.20468386 27(1) 16(1) 1921.140 1881.374 0.31219079 27(1) 17(1) 1820.420 1775.166 93.46154169 27(1) 18(1) 1755.891 1722.348 0.06089779 27(1) 19(1) 1744.621 1700.957 2.17147589 27(1) 20(1) 1677.887 1647.564 1.41072637 27(1) 21(1) 1618.178 1583.633 0.93595564 27(1) 22(1) 1577.919 1548.513 0.49143422 27(1) 23(1) 1437.767 1417.273 0.53273798 27(1) 24(1) 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0.05354244 32(1) 7(1) 2203.201 2043.406 0.03960964 32(1) 8(1) 2165.876 2005.690 0.04679653 32(1) 9(1) 1862.467 1700.301 0.10017784 32(1) 10(1) 1859.644 1702.393 0.36666459 32(1) 11(1) 1788.220 1630.680 72.42231314 32(1) 12(1) 1777.611 1621.213 15.53021455 32(1) 13(1) 1755.798 1601.176 1.00627842 32(1) 14(1) 1720.247 1561.515 0.13397395 32(1) 15(1) 1708.133 1547.809 0.13856229 32(1) 16(1) 1657.392 1504.321 0.03455919 32(1) 17(1) 1556.672 1401.042 0.02800140 32(1) 18(1) 1492.144 1344.718 4.78919933 32(1) 19(1) 1480.874 1314.736 2.55887614 32(1) 20(1) 1414.140 1268.637 2.33860477 32(1) 21(1) 1354.431 1206.160 1.99861563 32(1) 22(1) 1314.172 1169.349 0.59906215 32(1) 23(1) 1174.019 1039.987 0.22433996 32(1) 24(1) 1128.607 998.980 1.94918276 32(1) 25(1) 1098.023 959.780 1.38776704 32(1) 26(1) 1030.499 891.454 1.30444401 32(1) 27(1) 994.509 860.567 0.06291326 32(1) 28(1) 940.759 799.640 1.57614622 32(1) 29(1) 918.175 787.724 2.31967450 32(1) 30(1) 808.997 642.936 4.91538930 32(1) 31(1) 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34(1) 18(1) 1347.984 1335.319 1.22881781 34(1) 19(1) 1336.714 1311.194 1.57830646 34(1) 20(1) 1269.980 1262.055 0.62449225 34(1) 21(1) 1210.271 1197.614 0.47999105 34(1) 22(1) 1170.012 1163.065 0.12708639 34(1) 23(1) 1029.859 1030.916 0.03115146 34(1) 24(1) 984.447 988.812 0.00389682 34(1) 25(1) 953.863 955.825 1.31261249 34(1) 26(1) 886.339 888.021 0.04814769 34(1) 27(1) 850.349 851.367 0.01143323 34(1) 28(1) 796.599 796.678 0.07942371 34(1) 29(1) 774.015 777.283 0.00238105 34(1) 30(1) 664.837 657.314 0.00736918 34(1) 31(1) 603.298 614.893 0.04979891 34(1) 32(1) 586.602 476.348 0.31530434 34(1) 33(1) 464.380 474.132 0.01482309 35(1) 1(1) 3782.716 3631.604 0.33085424 35(1) 2(1) 3770.475 3590.235 0.00277343 35(1) 3(1) 3253.435 3103.873 0.00119893 35(1) 4(1) 3240.062 3090.358 0.00030698 35(1) 5(1) 3173.621 3038.217 0.00029745 35(1) 6(1) 3145.431 3011.194 0.00667687 35(1) 7(1) 1972.514 1927.423 0.93818817 35(1) 8(1) 1935.189 1888.195 0.03936903 35(1) 9(1) 1631.780 1581.557 0.00024843 35(1) 10(1) 1628.956 1581.472 0.00130515 35(1) 11(1) 1557.533 1513.812 0.02697988 35(1) 12(1) 1546.924 1504.293 0.04527785 35(1) 13(1) 1525.111 1484.335 0.03879124 35(1) 14(1) 1489.560 1445.143 0.01988326 35(1) 15(1) 1477.446 1432.220 0.02779800 35(1) 16(1) 1426.705 1386.299 1.21802099 35(1) 17(1) 1325.985 1279.958 0.08956636 35(1) 18(1) 1261.456 1226.764 0.01427489 35(1) 19(1) 1250.186 1203.766 0.05923186 35(1) 20(1) 1183.453 1150.996 4.43912321 35(1) 21(1) 1123.744 1088.141 0.13535768 35(1) 22(1) 1083.485 1051.733 0.08975932 35(1) 23(1) 943.332 920.902 0.52476651 35(1) 24(1) 897.920 879.739 0.17924273 35(1) 25(1) 867.336 845.940 0.08263729 35(1) 26(1) 799.812 779.992 0.02113475 35(1) 27(1) 763.822 742.150 0.94342655 35(1) 28(1) 710.072 689.929 0.45525862 35(1) 29(1) 687.487 674.994 1.38326097 35(1) 30(1) 578.310 546.077 19.28401985 35(1) 31(1) 516.771 508.717 0.18924744 35(1) 32(1) 500.074 352.161 4.22984574 35(1) 33(1) 377.853 362.812 4.38895526 35(1) 34(1) 355.914 354.777 0.00053132 36(1) 1(1) 3741.935 3543.795 1.69806585 36(1) 2(1) 3729.694 3498.656 0.05365656 36(1) 3(1) 3212.654 3008.558 0.04155017 36(1) 4(1) 3199.281 2994.428 0.01621901 36(1) 5(1) 3132.841 2942.463 0.00183852 36(1) 6(1) 3104.650 2919.427 0.06572530 36(1) 7(1) 1931.733 1831.912 0.20291616 36(1) 8(1) 1894.408 1793.281 0.54127146 36(1) 9(1) 1590.999 1486.302 0.01105026 36(1) 10(1) 1588.176 1486.950 0.00825701 36(1) 11(1) 1516.752 1420.075 0.19465878 36(1) 12(1) 1506.143 1410.010 0.28917554 36(1) 13(1) 1484.330 1389.853 0.37839783 36(1) 14(1) 1448.779 1350.491 0.09120120 36(1) 15(1) 1436.665 1337.616 0.17825733 36(1) 16(1) 1385.924 1291.123 2.87298538 36(1) 17(1) 1285.204 1184.706 5.61412312 36(1) 18(1) 1220.676 1132.658 0.20047176 36(1) 19(1) 1209.405 1104.983 1.26086363 36(1) 20(1) 1142.672 1057.845 0.43910083 36(1) 21(1) 1082.963 993.011 0.10742816 36(1) 22(1) 1042.704 956.100 0.90202788 36(1) 23(1) 902.551 826.977 0.02602164 36(1) 24(1) 857.139 785.753 0.10018679 36(1) 25(1) 826.555 751.179 0.34013859 36(1) 26(1) 759.031 685.147 6.67120727 36(1) 27(1) 723.041 646.872 0.56771784 36(1) 28(1) 669.291 589.004 0.17697673 36(1) 29(1) 646.706 573.224 0.85296402 36(1) 30(1) 537.529 447.214 3.81496084 36(1) 31(1) 475.990 413.354 0.45393432 36(1) 32(1) 459.293 220.016 22.87120146 36(1) 33(1) 337.072 268.368 1.37569034 36(1) 34(1) 315.133 262.406 0.03007925 36(1) 35(1) 228.606 129.873 1.77650292 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) 3648.023 3505.876 54.94885908 57.01781387 2(1) 3635.781 3469.939 92.30384031 63.45773795 3(1) 3118.742 2991.057 11.94353874 22.64981084 4(1) 3105.369 2974.145 20.09198061 14.12663689 5(1) 3038.928 2862.772 19.94046353 10.86425866 6(1) 3010.738 2886.109 19.83969477 24.23686291 7(1) 1837.820 1804.404 427.11000703 345.15027099 8(1) 1800.495 1765.462 2243.98208328 1391.44203402 9(1) 1497.086 1458.994 4.03431145 2.41729971 10(1) 1494.263 1462.354 21.76488960 1.23781255 11(1) 1422.840 1393.674 58.01259844 62.44428583 12(1) 1412.230 1378.992 134.40681522 135.03325928 13(1) 1390.418 1363.669 269.15529306 139.53139264 14(1) 1354.866 1331.140 161.48874173 58.96633991 15(1) 1342.752 1299.295 150.56704929 29.84993598 16(1) 1292.012 1257.392 255.27280658 137.12916567 17(1) 1191.291 1156.154 210.80752332 161.49350165 18(1) 1126.763 1104.030 29.40354902 7.60596015 19(1) 1115.493 1081.672 49.58517376 57.85609799 20(1) 1048.759 1029.028 99.08138436 74.51727078 21(1) 989.050 965.468 105.20759132 94.29250741 22(1) 948.791 929.304 48.04341032 49.60726466 23(1) 808.639 797.969 48.72400638 31.77103105 24(1) 763.226 759.307 70.77906043 48.25192197 25(1) 732.643 723.111 32.46558719 52.92042082 26(1) 665.119 654.452 77.45031632 50.15361397 27(1) 629.128 619.347 87.27988754 75.70883935 28(1) 575.378 619.583 443.15277772 63.19601351 29(1) 552.794 490.364 671.75005172 929.42778991 30(1) 443.617 477.559 194.21145282 79.29467532 31(1) 382.077 383.154 172.79471374 144.40227092 32(1) 365.381 184.981 675.62013718 663.78434916 33(1) 243.160 261.003 87.66846530 77.37870583 34(1) 221.221 210.556 3.61424382 53.71302873 35(1) 134.694 122.845 24.07109016 5.97990888 36(1) 93.913 27.816 174.85444831 997.09673489 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7296.045 6869.083 1.54096644 2(2) 7271.562 6801.504 1.59947795 3(2) 6237.483 5911.836 0.14090491 4(2) 6210.738 5862.205 0.29392053 5(2) 6077.856 5796.006 0.00932530 6(2) 6021.476 5645.746 0.65665286 7(2) 3675.640 3600.437 0.95000709 8(2) 3600.990 3519.813 0.53136664 9(2) 2994.173 2937.927 17.22254124 10(2) 2988.526 2926.134 0.10129504 11(2) 2845.679 2774.481 0.34524273 12(2) 2824.461 2753.492 0.21754334 13(2) 2780.835 2719.105 0.23617178 14(2) 2709.733 2640.554 0.82580589 15(2) 2685.504 2610.874 1.81754853 16(2) 2584.023 2519.500 0.03759495 17(2) 2382.583 2309.456 0.78474450 18(2) 2253.526 2201.645 0.24915524 19(2) 2230.985 2157.071 0.02504332 20(2) 2097.519 2055.716 0.14754281 21(2) 1978.101 1928.867 11.56177058 22(2) 1897.583 1857.738 1.60122971 23(2) 1617.277 1594.091 4.45142982 24(2) 1526.452 1514.278 5.94652661 25(2) 1465.285 1444.738 2.15472275 26(2) 1330.237 1310.104 0.21669948 27(2) 1258.256 1237.765 0.56748939 28(2) 1150.757 1129.255 10.21898149 29(2) 1105.588 1089.669 28.58932911 30(2) 887.233 846.467 2.19763357 31(2) 764.155 765.858 0.04952610 32(2) 730.762 379.953 68.74334755 33(2) 486.319 480.334 1.17064954 34(2) 442.442 463.341 8.89407829 35(2) 269.387 244.373 5.59620936 36(2) 187.825 18.394 42.28508213 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 7283.804 6974.224 0.00779991 3(1) 1(1) 6766.764 6487.549 0.00016167 3(1) 2(1) 6754.523 6451.432 0.00003094 4(1) 1(1) 6753.391 6474.249 0.00015395 4(1) 2(1) 6741.150 6437.755 0.00013128 4(1) 3(1) 6224.110 5914.810 0.13519707 5(1) 1(1) 6686.951 6422.008 0.00044720 5(1) 2(1) 6674.709 6385.632 0.00033974 5(1) 3(1) 6157.669 5838.522 0.03454555 5(1) 4(1) 6144.297 5802.112 0.07693465 6(1) 1(1) 6658.761 6391.699 0.01114600 6(1) 2(1) 6646.519 6356.923 0.00115021 6(1) 3(1) 6129.479 5867.124 0.01523186 6(1) 4(1) 6116.107 5852.093 0.01549097 6(1) 5(1) 6049.666 5801.780 0.03368196 7(1) 1(1) 5485.843 5311.070 0.29876972 7(1) 2(1) 5473.601 5273.439 0.54514375 7(1) 3(1) 4956.562 4785.959 0.03243519 7(1) 4(1) 4943.189 4772.407 0.00718009 7(1) 5(1) 4876.748 4720.153 0.01734366 7(1) 6(1) 4848.558 4691.541 0.10028693 8(1) 1(1) 5448.518 5272.296 0.12014661 8(1) 2(1) 5436.276 5236.402 0.12565719 8(1) 3(1) 4919.237 4746.890 0.00598869 8(1) 4(1) 4905.864 4733.287 0.00030422 8(1) 5(1) 4839.423 4680.978 0.00546856 8(1) 6(1) 4811.233 4652.721 0.03739311 8(1) 7(1) 3638.315 3552.488 24.29752910 9(1) 1(1) 5145.109 4964.569 0.00522130 9(1) 2(1) 5132.867 4928.637 0.00114079 9(1) 3(1) 4615.828 4432.158 0.12108724 9(1) 4(1) 4602.455 4411.789 0.19953698 9(1) 5(1) 4536.014 4355.247 0.08084553 9(1) 6(1) 4507.824 4346.694 0.02122609 9(1) 7(1) 3334.907 3263.078 0.04216324 9(1) 8(1) 3297.581 3223.916 0.00027635 10(1) 1(1) 5142.286 4964.029 0.01911522 10(1) 2(1) 5130.044 4928.471 0.00033137 10(1) 3(1) 4613.004 4425.872 0.16175336 10(1) 4(1) 4599.632 4416.822 0.14422060 10(1) 5(1) 4533.191 4357.054 0.11131104 10(1) 6(1) 4505.001 4346.071 0.02352573 10(1) 7(1) 3332.083 3262.869 0.02713951 10(1) 8(1) 3294.758 3223.728 0.00804594 10(1) 9(1) 2991.349 2913.126 0.50373347 11(1) 1(1) 5070.862 4890.897 0.43715385 11(1) 2(1) 5058.621 4860.034 0.00626303 11(1) 3(1) 4541.581 4368.712 0.17647002 11(1) 4(1) 4528.208 4356.977 0.02505299 11(1) 5(1) 4461.768 4309.303 0.06051189 11(1) 6(1) 4433.577 4277.544 0.01895029 11(1) 7(1) 3260.660 3192.383 1.49540460 11(1) 8(1) 3223.335 3154.357 0.51015914 11(1) 9(1) 2919.926 2847.832 0.07751290 11(1) 10(1) 2917.103 2846.562 0.17837634 12(1) 1(1) 5060.253 4886.651 0.06512527 12(1) 2(1) 5048.012 4850.756 0.00928668 12(1) 3(1) 4530.972 4357.565 0.13142947 12(1) 4(1) 4517.599 4345.502 0.19762373 12(1) 5(1) 4451.158 4306.598 0.11987084 12(1) 6(1) 4422.968 4268.186 0.05928665 12(1) 7(1) 3250.051 3184.707 0.48621953 12(1) 8(1) 3212.725 3146.105 0.30150963 12(1) 9(1) 2909.317 2836.524 0.45892522 12(1) 10(1) 2906.493 2836.642 0.28254630 12(1) 11(1) 2835.070 2764.158 0.21131576 13(1) 1(1) 5038.440 4862.467 0.13349927 13(1) 2(1) 5026.199 4829.902 0.02986529 13(1) 3(1) 4509.159 4342.244 0.07332220 13(1) 4(1) 4495.786 4329.140 0.03771252 13(1) 5(1) 4429.345 4278.881 0.05018133 13(1) 6(1) 4401.155 4252.974 0.03050065 13(1) 7(1) 3228.238 3165.141 0.12011774 13(1) 8(1) 3190.913 3124.368 0.40760753 13(1) 9(1) 2887.504 2819.750 0.01639197 13(1) 10(1) 2884.680 2818.477 0.13700574 13(1) 11(1) 2813.257 2748.553 0.68841032 13(1) 12(1) 2802.648 2737.960 0.14328262 14(1) 1(1) 5002.889 4829.181 0.02270492 14(1) 2(1) 4990.648 4785.803 0.58288580 14(1) 3(1) 4473.608 4304.822 0.03599975 14(1) 4(1) 4460.235 4291.279 0.05249745 14(1) 5(1) 4393.794 4239.063 0.03782447 14(1) 6(1) 4365.604 4210.538 0.05385768 14(1) 7(1) 3192.687 3125.458 1.24802040 14(1) 8(1) 3155.361 3084.805 0.80157511 14(1) 9(1) 2851.953 2781.495 0.02520652 14(1) 10(1) 2849.129 2781.625 0.01354959 14(1) 11(1) 2777.706 2713.467 0.10819717 14(1) 12(1) 2767.097 2703.670 0.44421555 14(1) 13(1) 2745.284 2680.985 1.48544476 15(1) 1(1) 4990.775 4814.788 0.04466514 15(1) 2(1) 4978.533 4774.355 0.35083079 15(1) 3(1) 4461.494 4291.077 0.07623972 15(1) 4(1) 4448.121 4277.442 0.10086864 15(1) 5(1) 4381.680 4224.991 0.07536333 15(1) 6(1) 4353.490 4198.684 0.10859286 15(1) 7(1) 3180.572 3112.176 0.76406199 15(1) 8(1) 3143.247 3072.381 0.08126375 15(1) 9(1) 2839.838 2767.122 0.01221661 15(1) 10(1) 2837.015 2766.593 0.03820253 15(1) 11(1) 2765.592 2699.235 0.27142008 15(1) 12(1) 2754.982 2689.500 0.52221163 15(1) 13(1) 2733.170 2665.089 0.40942530 15(1) 14(1) 2697.618 2622.531 0.19423832 16(1) 1(1) 4940.034 4765.988 0.17737330 16(1) 2(1) 4927.793 4730.511 0.17920242 16(1) 3(1) 4410.753 4243.828 0.01150362 16(1) 4(1) 4397.380 4230.207 0.05934603 16(1) 5(1) 4330.939 4178.148 0.06846094 16(1) 6(1) 4302.749 4151.982 0.10071662 16(1) 7(1) 3129.832 3065.143 0.12658134 16(1) 8(1) 3092.507 3026.612 0.11718036 16(1) 9(1) 2789.098 2720.359 0.08791935 16(1) 10(1) 2786.274 2719.657 0.04860477 16(1) 11(1) 2714.851 2647.890 0.61698443 16(1) 12(1) 2704.242 2642.247 0.07848848 16(1) 13(1) 2682.429 2622.132 0.83278347 16(1) 14(1) 2646.878 2585.229 1.18818193 16(1) 15(1) 2634.764 2570.985 0.02923268 17(1) 1(1) 4839.314 4660.647 0.06596767 17(1) 2(1) 4827.073 4623.805 0.03319015 17(1) 3(1) 4310.033 4138.255 0.02934758 17(1) 4(1) 4296.660 4124.869 0.00564198 17(1) 5(1) 4230.219 4072.611 0.01054633 17(1) 6(1) 4202.029 4035.960 0.05955405 17(1) 7(1) 3029.112 2959.292 0.35971429 17(1) 8(1) 2991.787 2916.928 0.56718126 17(1) 9(1) 2688.378 2615.378 0.01084353 17(1) 10(1) 2685.554 2615.171 0.03421984 17(1) 11(1) 2614.131 2545.341 0.55569047 17(1) 12(1) 2603.522 2536.051 1.25086465 17(1) 13(1) 2581.709 2513.420 2.62446652 17(1) 14(1) 2546.158 2477.678 0.38922446 17(1) 15(1) 2534.044 2464.722 0.63435750 17(1) 16(1) 2483.303 2416.037 0.84515990 18(1) 1(1) 4774.786 4604.567 0.11727234 18(1) 2(1) 4762.544 4573.132 0.00453039 18(1) 3(1) 4245.504 4081.926 0.02952709 18(1) 4(1) 4232.132 4070.671 0.07940679 18(1) 5(1) 4165.691 4018.096 0.11004260 18(1) 6(1) 4137.501 3989.108 0.08741531 18(1) 7(1) 2964.583 2906.674 0.10604374 18(1) 8(1) 2927.258 2867.949 0.00993432 18(1) 9(1) 2623.849 2561.902 0.09279262 18(1) 10(1) 2621.026 2561.234 0.04378564 18(1) 11(1) 2549.603 2490.651 0.68347865 18(1) 12(1) 2538.993 2482.792 0.04740626 18(1) 13(1) 2517.181 2463.871 0.08793793 18(1) 14(1) 2481.629 2426.335 0.29779571 18(1) 15(1) 2469.515 2411.573 0.06901109 18(1) 16(1) 2418.775 2364.223 0.04204830 18(1) 17(1) 2318.054 2259.141 0.16166987 19(1) 1(1) 4763.515 4589.039 0.00412170 19(1) 2(1) 4751.274 4551.582 0.00736007 19(1) 3(1) 4234.234 4062.150 0.11527322 19(1) 4(1) 4220.862 4047.507 0.07183153 19(1) 5(1) 4154.421 3995.475 0.16092721 19(1) 6(1) 4126.231 3969.516 0.17813103 19(1) 7(1) 2953.313 2885.890 0.08479251 19(1) 8(1) 2915.988 2846.932 0.07464986 19(1) 9(1) 2612.579 2537.582 0.01802894 19(1) 10(1) 2609.756 2537.794 0.13129381 19(1) 11(1) 2538.332 2469.508 0.14075292 19(1) 12(1) 2527.723 2459.347 0.28526793 19(1) 13(1) 2505.910 2441.403 0.28435134 19(1) 14(1) 2470.359 2403.326 0.06631021 19(1) 15(1) 2458.245 2388.802 0.02953176 19(1) 16(1) 2407.504 2343.668 0.22477290 19(1) 17(1) 2306.784 2236.559 0.06170356 19(1) 18(1) 2242.256 2183.176 0.01314426 20(1) 1(1) 4696.782 4533.336 0.08794364 20(1) 2(1) 4684.540 4497.584 0.01575882 20(1) 3(1) 4167.501 4009.458 0.01201124 20(1) 4(1) 4154.128 3994.209 0.04006472 20(1) 5(1) 4087.687 3942.524 0.08725789 20(1) 6(1) 4059.497 3912.482 0.08159461 20(1) 7(1) 2886.580 2832.190 0.19200668 20(1) 8(1) 2849.254 2793.355 0.37349104 20(1) 9(1) 2545.846 2484.587 0.02689708 20(1) 10(1) 2543.022 2485.111 0.06404556 20(1) 11(1) 2471.599 2419.075 0.28314742 20(1) 12(1) 2460.990 2408.039 0.45864446 20(1) 13(1) 2439.177 2388.293 0.43620319 20(1) 14(1) 2403.626 2349.963 0.26460816 20(1) 15(1) 2391.511 2335.829 0.33594504 20(1) 16(1) 2340.771 2290.346 0.36869275 20(1) 17(1) 2240.051 2184.259 0.13659942 20(1) 18(1) 2175.522 2130.491 0.18906460 20(1) 19(1) 2164.252 2106.802 0.00808364 21(1) 1(1) 4637.073 4468.871 0.06140325 21(1) 2(1) 4624.831 4431.350 0.14284584 21(1) 3(1) 4107.792 3946.424 0.01121559 21(1) 4(1) 4094.419 3933.355 0.00294627 21(1) 5(1) 4027.978 3881.042 0.01163901 21(1) 6(1) 3999.788 3852.327 0.03648686 21(1) 7(1) 2826.871 2768.856 0.32545401 21(1) 8(1) 2789.545 2729.410 0.34900509 21(1) 9(1) 2486.137 2423.748 0.00364418 21(1) 10(1) 2483.313 2423.627 0.02243277 21(1) 11(1) 2411.890 2353.644 0.48451482 21(1) 12(1) 2401.281 2345.557 0.21362976 21(1) 13(1) 2379.468 2326.362 0.39364102 21(1) 14(1) 2343.917 2285.812 0.60121349 21(1) 15(1) 2331.802 2269.918 1.18821637 21(1) 16(1) 2281.062 2227.747 0.74764242 21(1) 17(1) 2180.342 2119.173 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1777.611 1621.213 38.21596351 32(1) 13(1) 1755.798 1601.176 2.50718577 32(1) 14(1) 1720.247 1561.515 0.34228004 32(1) 15(1) 1708.133 1547.809 0.35713716 32(1) 16(1) 1657.392 1504.321 0.09164955 32(1) 17(1) 1556.672 1401.042 0.07973260 32(1) 18(1) 1492.144 1344.718 14.20820399 32(1) 19(1) 1480.874 1314.736 7.76458336 32(1) 20(1) 1414.140 1268.637 7.35405677 32(1) 21(1) 1354.431 1206.160 6.61046130 32(1) 22(1) 1314.172 1169.349 2.04378439 32(1) 23(1) 1174.019 1039.987 0.86056991 32(1) 24(1) 1128.607 998.980 7.78400970 32(1) 25(1) 1098.023 959.780 5.76836192 32(1) 26(1) 1030.499 891.454 5.83759650 32(1) 27(1) 994.509 860.567 0.29165211 32(1) 28(1) 940.759 799.640 7.86338513 32(1) 29(1) 918.175 787.724 11.74789853 32(1) 30(1) 808.997 642.936 30.49985586 32(1) 31(1) 747.458 624.821 1.65416697 33(1) 1(1) 3891.182 3746.853 0.04867540 33(1) 2(1) 3878.941 3709.779 0.03774313 33(1) 3(1) 3361.901 3221.725 0.04661924 33(1) 4(1) 3348.528 3207.454 0.12324797 33(1) 5(1) 3282.088 3155.522 0.00278006 33(1) 6(1) 3253.898 3127.069 0.01006576 33(1) 7(1) 2080.980 2043.849 0.10465252 33(1) 8(1) 2043.655 2004.595 0.03989338 33(1) 9(1) 1740.246 1698.647 0.06766617 33(1) 10(1) 1737.423 1698.818 0.13994502 33(1) 11(1) 1665.999 1630.811 0.11935245 33(1) 12(1) 1655.390 1621.423 0.09595675 33(1) 13(1) 1633.577 1601.405 0.05272273 33(1) 14(1) 1598.026 1562.689 0.01277101 33(1) 15(1) 1585.912 1549.346 0.13450627 33(1) 16(1) 1535.171 1502.710 0.12761841 33(1) 17(1) 1434.451 1397.376 5.80429261 33(1) 18(1) 1369.923 1343.513 3.48816817 33(1) 19(1) 1358.652 1320.160 20.27371216 33(1) 20(1) 1291.919 1267.788 4.67065019 33(1) 21(1) 1232.210 1205.554 0.10712892 33(1) 22(1) 1191.951 1169.768 2.82927417 33(1) 23(1) 1051.798 1037.134 5.01834446 33(1) 24(1) 1006.386 996.619 0.39179663 33(1) 25(1) 975.802 962.407 0.43266802 33(1) 26(1) 908.278 896.145 0.29722173 33(1) 27(1) 872.288 859.295 0.04091161 33(1) 28(1) 818.538 804.980 9.77882685 33(1) 29(1) 795.953 784.684 8.52464400 33(1) 30(1) 686.776 663.843 1.54874207 33(1) 31(1) 625.237 623.882 5.43596326 33(1) 32(1) 608.541 471.805 5.48378644 34(1) 1(1) 3869.243 3736.606 0.00424534 34(1) 2(1) 3857.002 3701.628 0.00260129 34(1) 3(1) 3339.962 3212.201 0.17218008 34(1) 4(1) 3326.590 3200.759 0.47875025 34(1) 5(1) 3260.149 3147.622 0.04430486 34(1) 6(1) 3231.959 3118.756 0.01018125 34(1) 7(1) 2059.041 2036.174 0.00704394 34(1) 8(1) 2021.716 1996.951 0.01758680 34(1) 9(1) 1718.307 1689.826 0.77148950 34(1) 10(1) 1715.484 1691.877 0.20842754 34(1) 11(1) 1644.060 1622.896 0.01348852 34(1) 12(1) 1633.451 1614.654 0.04549794 34(1) 13(1) 1611.638 1593.529 0.04669904 34(1) 14(1) 1576.087 1555.247 0.01337314 34(1) 15(1) 1563.973 1540.927 0.00281239 34(1) 16(1) 1513.232 1495.288 0.85060237 34(1) 17(1) 1412.512 1388.518 2.36719829 34(1) 18(1) 1347.984 1335.319 3.67121644 34(1) 19(1) 1336.714 1311.194 4.80210468 34(1) 20(1) 1269.980 1262.055 1.97404113 34(1) 21(1) 1210.271 1197.614 1.59890866 34(1) 22(1) 1170.012 1163.065 0.43591565 34(1) 23(1) 1029.859 1030.916 0.12054866 34(1) 24(1) 984.447 988.812 0.01572185 34(1) 25(1) 953.863 955.825 5.47854696 34(1) 26(1) 886.339 888.021 0.21630144 34(1) 27(1) 850.349 851.367 0.05357466 34(1) 28(1) 796.599 796.678 0.39771774 34(1) 29(1) 774.015 777.283 0.01222069 34(1) 30(1) 664.837 657.314 0.04472533 34(1) 31(1) 603.298 614.893 0.32309317 34(1) 32(1) 586.602 476.348 2.64066104 34(1) 33(1) 464.380 474.132 0.12472314 35(1) 1(1) 3782.716 3631.604 0.36345075 35(1) 2(1) 3770.475 3590.235 0.00308178 35(1) 3(1) 3253.435 3103.873 0.00154098 35(1) 4(1) 3240.062 3090.358 0.00039628 35(1) 5(1) 3173.621 3038.217 0.00039057 35(1) 6(1) 3145.431 3011.194 0.00884589 35(1) 7(1) 1972.514 1927.423 1.94187101 35(1) 8(1) 1935.189 1888.195 0.08317930 35(1) 9(1) 1631.780 1581.557 0.00062666 35(1) 10(1) 1628.956 1581.472 0.00329235 35(1) 11(1) 1557.533 1513.812 0.07110093 35(1) 12(1) 1546.924 1504.293 0.12007727 35(1) 13(1) 1525.111 1484.335 0.10425795 35(1) 14(1) 1489.560 1445.143 0.05488884 35(1) 15(1) 1477.446 1432.220 0.07743034 35(1) 16(1) 1426.705 1386.299 3.50513866 35(1) 17(1) 1325.985 1279.958 0.27916210 35(1) 18(1) 1261.456 1226.764 0.04642147 35(1) 19(1) 1250.186 1203.766 0.19630016 35(1) 20(1) 1183.453 1150.996 15.38617426 35(1) 21(1) 1123.744 1088.141 0.49625515 35(1) 22(1) 1083.485 1051.733 0.34047215 35(1) 23(1) 943.332 920.902 2.27331697 35(1) 24(1) 897.920 879.739 0.81282123 35(1) 25(1) 867.336 845.940 0.38971214 35(1) 26(1) 799.812 779.992 0.10809717 35(1) 27(1) 763.822 742.150 5.07135377 35(1) 28(1) 710.072 689.929 2.63245629 35(1) 29(1) 687.487 674.994 8.17545453 35(1) 30(1) 578.310 546.077 140.88064021 35(1) 31(1) 516.771 508.717 1.48409245 35(1) 32(1) 500.074 352.161 47.91716962 35(1) 33(1) 377.853 362.812 48.25997368 35(1) 34(1) 355.914 354.777 0.00597456 36(1) 1(1) 3741.935 3543.795 1.91158372 36(1) 2(1) 3729.694 3498.656 0.06118275 36(1) 3(1) 3212.654 3008.558 0.05509621 36(1) 4(1) 3199.281 2994.428 0.02160817 36(1) 5(1) 3132.841 2942.463 0.00249267 36(1) 6(1) 3104.650 2919.427 0.08981364 36(1) 7(1) 1931.733 1831.912 0.44189525 36(1) 8(1) 1894.408 1793.281 1.20413255 36(1) 9(1) 1590.999 1486.302 0.02966010 36(1) 10(1) 1588.176 1486.950 0.02215307 36(1) 11(1) 1516.752 1420.075 0.54685235 36(1) 12(1) 1506.143 1410.010 0.81817614 36(1) 13(1) 1484.330 1389.853 1.08614350 36(1) 14(1) 1448.779 1350.491 0.26941165 36(1) 15(1) 1436.665 1337.616 0.53164703 36(1) 16(1) 1385.924 1291.123 8.87713980 36(1) 17(1) 1285.204 1184.706 18.90508204 36(1) 18(1) 1220.676 1132.658 0.70609272 36(1) 19(1) 1209.405 1104.983 4.55218437 36(1) 20(1) 1142.672 1057.845 1.65595946 36(1) 21(1) 1082.963 993.011 0.43159014 36(1) 22(1) 1042.704 956.100 3.76377903 36(1) 23(1) 902.551 826.977 0.12553031 36(1) 24(1) 857.139 785.753 0.50866464 36(1) 25(1) 826.555 751.179 1.80642359 36(1) 26(1) 759.031 685.147 38.84436799 36(1) 27(1) 723.041 646.872 3.50123807 36(1) 28(1) 669.291 589.004 1.19868610 36(1) 29(1) 646.706 573.224 5.93627117 36(1) 30(1) 537.529 447.214 34.03154316 36(1) 31(1) 475.990 413.354 4.38104897 36(1) 32(1) 459.293 220.016 414.70791949 36(1) 33(1) 337.072 268.368 20.45019515 36(1) 34(1) 315.133 262.406 0.45729969 36(1) 35(1) 228.606 129.873 54.57009579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000113 RMS 0.000000036 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 --- 0.00126 0.00235 0.00334 0.00633 0.01476 Eigenvalues --- 0.02635 0.04182 0.04325 0.04477 0.04770 Eigenvalues --- 0.04922 0.05998 0.09136 0.09657 0.10604 Eigenvalues --- 0.12369 0.15020 0.15707 0.18378 0.19940 Eigenvalues --- 0.21900 0.23301 0.25421 0.27822 0.29409 Eigenvalues --- 0.32042 0.33173 0.33458 0.33767 0.34511 Eigenvalues --- 0.36788 0.40254 0.47139 0.47452 0.83695 Eigenvalues --- 0.85081 Angle between quadratic step and forces= 74.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90504 -0.00000 0.00000 -0.00000 -0.00000 2.90504 R2 2.75600 -0.00000 0.00000 0.00000 0.00000 2.75600 R3 2.88206 -0.00000 0.00000 -0.00000 -0.00000 2.88206 R4 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R5 2.59841 -0.00000 0.00000 -0.00000 -0.00000 2.59841 R6 2.27963 0.00000 0.00000 0.00000 0.00000 2.27963 R7 2.66189 -0.00000 0.00000 -0.00000 -0.00000 2.66189 R8 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 R9 2.28169 -0.00000 0.00000 -0.00000 -0.00000 2.28169 R10 2.58803 -0.00000 0.00000 0.00000 0.00000 2.58803 R11 1.90316 -0.00000 0.00000 -0.00000 -0.00000 1.90316 R12 2.06088 -0.00000 0.00000 -0.00000 -0.00000 2.06088 R13 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R14 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A1 1.77328 -0.00000 0.00000 -0.00000 -0.00000 1.77328 A2 1.96316 0.00000 0.00000 0.00000 0.00000 1.96316 A3 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86879 A4 1.99909 0.00000 0.00000 0.00000 0.00000 1.99910 A5 1.93692 0.00000 0.00000 -0.00000 -0.00000 1.93692 A6 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A7 1.84869 0.00000 0.00000 0.00000 0.00000 1.84869 A8 2.21365 -0.00000 0.00000 0.00000 0.00000 2.21365 A9 2.22085 -0.00000 0.00000 -0.00000 -0.00000 2.22085 A10 1.97773 0.00000 0.00000 0.00000 0.00000 1.97773 A11 2.17286 -0.00000 0.00000 -0.00000 -0.00000 2.17286 A12 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A13 2.19540 0.00000 0.00000 0.00000 0.00000 2.19540 A14 1.84235 -0.00000 0.00000 -0.00000 -0.00000 1.84234 A15 2.24542 -0.00000 0.00000 -0.00000 -0.00000 2.24542 A16 1.97589 0.00000 0.00000 -0.00000 -0.00000 1.97589 A17 2.16686 -0.00000 0.00000 -0.00000 -0.00000 2.16686 A18 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A19 1.91258 -0.00000 0.00000 -0.00000 -0.00000 1.91258 A20 1.93010 -0.00000 0.00000 -0.00000 -0.00000 1.93010 A21 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A22 1.89483 0.00000 0.00000 0.00000 0.00000 1.89483 A23 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A24 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 D1 0.06938 -0.00000 0.00000 0.00000 0.00000 0.06938 D2 -3.07054 -0.00000 0.00000 0.00000 0.00000 -3.07054 D3 2.21514 0.00000 0.00000 0.00000 0.00000 2.21515 D4 -0.92478 0.00000 0.00000 0.00000 0.00000 -0.92477 D5 -1.96300 -0.00000 0.00000 0.00000 0.00000 -1.96300 D6 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D7 -0.11107 0.00000 0.00000 -0.00000 -0.00000 -0.11107 D8 -2.88823 0.00000 0.00000 0.00000 0.00000 -2.88823 D9 -2.23204 -0.00000 0.00000 -0.00000 -0.00000 -2.23204 D10 1.27398 -0.00000 0.00000 -0.00000 -0.00000 1.27398 D11 1.87093 -0.00000 0.00000 -0.00000 -0.00000 1.87092 D12 -0.90624 -0.00000 0.00000 0.00000 0.00000 -0.90624 D13 1.03003 -0.00000 0.00000 -0.00000 -0.00000 1.03003 D14 3.11822 -0.00000 0.00000 -0.00000 -0.00000 3.11821 D15 -1.06482 -0.00000 0.00000 -0.00000 -0.00000 -1.06482 D16 3.04330 -0.00000 0.00000 -0.00000 -0.00000 3.04330 D17 -1.15169 -0.00000 0.00000 -0.00000 -0.00000 -1.15169 D18 0.94845 -0.00000 0.00000 -0.00000 -0.00000 0.94845 D19 -1.04818 0.00000 0.00000 -0.00000 -0.00000 -1.04819 D20 1.04001 0.00000 0.00000 -0.00000 -0.00000 1.04000 D21 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D22 -0.01078 0.00000 0.00000 -0.00000 -0.00000 -0.01078 D23 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D24 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D25 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D26 3.09141 -0.00000 0.00000 -0.00000 -0.00000 3.09141 D27 -0.05751 0.00000 0.00000 -0.00000 -0.00000 -0.05751 D28 -0.05701 -0.00000 0.00000 -0.00000 -0.00000 -0.05702 D29 3.07725 0.00000 0.00000 -0.00000 -0.00000 3.07724 D30 0.10793 -0.00000 0.00000 0.00000 0.00000 0.10793 D31 2.90449 -0.00000 0.00000 -0.00000 -0.00000 2.90449 D32 -3.04128 0.00000 0.00000 0.00000 0.00000 -3.04128 D33 -0.24472 0.00000 0.00000 -0.00000 -0.00000 -0.24472 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.782351D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4584 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5251 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.375 -DE/DX = 0.0 ! ! R6 R(2,9) 1.2063 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2074 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3695 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0071 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.6013 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.4806 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.0736 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.5397 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.9772 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.7245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.922 -DE/DX = 0.0 ! ! A8 A(1,2,9) 126.8328 -DE/DX = 0.0 ! ! A9 A(3,2,9) 127.2451 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3155 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.4958 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1874 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.7869 -DE/DX = 0.0 ! ! A14 A(3,4,6) 105.5586 -DE/DX = 0.0 ! ! A15 A(5,4,6) 128.653 -DE/DX = 0.0 ! ! A16 A(1,6,4) 113.21 -DE/DX = 0.0 ! ! A17 A(1,6,7) 124.1519 -DE/DX = 0.0 ! ! A18 A(4,6,7) 119.2999 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.583 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.5865 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.709 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.5659 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.812 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.5324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.975 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -175.929 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 126.9183 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -52.9857 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -112.4717 -DE/DX = 0.0 ! ! D6 D(14,1,2,9) 67.6243 -DE/DX = 0.0 ! ! D7 D(2,1,6,4) -6.3639 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -165.4835 -DE/DX = 0.0 ! ! D9 D(10,1,6,4) -127.8865 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 72.9939 -DE/DX = 0.0 ! ! D11 D(14,1,6,4) 107.1961 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) -51.9235 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 59.0162 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) 178.6606 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -61.0099 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.3685 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -65.987 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 54.3424 -DE/DX = 0.0 ! ! D19 D(14,1,10,11) -60.0566 -DE/DX = 0.0 ! ! D20 D(14,1,10,12) 59.5879 -DE/DX = 0.0 ! ! D21 D(14,1,10,13) 179.9174 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.6176 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 179.7844 -DE/DX = 0.0 ! ! D24 D(9,2,3,4) 179.2859 -DE/DX = 0.0 ! ! D25 D(9,2,3,8) -0.3121 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 177.1248 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) -3.2953 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -3.2667 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 176.3132 -DE/DX = 0.0 ! ! D30 D(3,4,6,1) 6.184 -DE/DX = 0.0 ! ! D31 D(3,4,6,7) 166.4153 -DE/DX = 0.0 ! ! D32 D(5,4,6,1) -174.2525 -DE/DX = 0.0 ! ! D33 D(5,4,6,7) -14.0212 -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 0.110942D+01 0.281986D+01 0.940603D+01 x -0.491086D+00 -0.124822D+01 -0.416360D+01 y 0.422089D-01 0.107284D+00 0.357862D+00 z -0.993911D+00 -0.252627D+01 -0.842673D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.673604D+02 0.998178D+01 0.111062D+02 aniso 0.335988D+02 0.497883D+01 0.553969D+01 xx 0.857287D+02 0.127037D+02 0.141348D+02 yx 0.242147D+01 0.358825D+00 0.399247D+00 yy 0.477470D+02 0.707538D+01 0.787242D+01 zx 0.853324D+00 0.126450D+00 0.140694D+00 zy 0.280818D+01 0.416129D+00 0.463006D+00 zz 0.686055D+02 0.101663D+02 0.113115D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01346540 -0.00721607 -0.00115380 6 -1.28565794 -0.11931474 -2.61040803 7 0.64772859 -0.12581782 -4.34641011 6 3.06300914 -0.00578468 -3.23390432 8 5.05147328 -0.07930656 -4.35047589 7 2.64498763 0.22380904 -0.69020017 1 4.08951053 -0.04609956 0.51914814 1 0.40218874 -0.19636023 -6.23582692 8 -3.52391610 -0.18433207 -3.03782372 6 -1.02051528 2.14928811 1.62414473 1 -3.05168049 1.92360273 1.88993307 1 -0.11153262 2.14746487 3.47606210 1 -0.66614147 3.96928022 0.72190446 1 -0.38266683 -1.81914871 0.93407120 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110942D+01 0.281986D+01 0.940603D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110942D+01 0.281986D+01 0.940603D+01 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 0.673604D+02 0.998178D+01 0.111062D+02 aniso 0.335988D+02 0.497883D+01 0.553969D+01 xx 0.817097D+02 0.121081D+02 0.134721D+02 yx -0.905593D+00 -0.134195D+00 -0.149312D+00 yy 0.480373D+02 0.711839D+01 0.792028D+01 zx -0.731813D+01 -0.108444D+01 -0.120660D+01 zy 0.446152D+01 0.661130D+00 0.735606D+00 zz 0.723343D+02 0.107188D+02 0.119263D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C4H6N2O2\BESSELMAN\14-J un-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C4H6O2N2 B3LYP/6-311+G(2d,p)\\0,1\C,-0.0060849628,0.00 37291385,0.0038464349\C,0.001999815,0.0044914062,1.5411050587\N,1.3260 397906,-0.0179327742,1.9113643878\C,2.2108981125,-0.0476514439,0.81576 92687\O,3.4162903175,-0.02190793,0.880815361\N,1.4156320759,-0.1198068 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BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 2 days 15 hours 27 minutes 38.8 seconds. Elapsed time: 0 days 5 hours 17 minutes 38.8 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 14 14:30:53 2021.