Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610482/Gau-32563.inp" -scrdir="/scratch/webmo-5066/610482/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32564. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C5H7N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 2 B4 3 A3 4 D2 0 H 5 B5 2 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 5 D5 0 N 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.09 B6 1.09 B7 1.09 B8 1.52 B9 1.07 B10 1.07 B11 1.09 B12 1.09 A1 120. A2 90. A3 90. A4 120. A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 180. D2 0. D3 180. D4 180. D5 -180. D6 -180. D7 0. D8 120. D9 -60. D10 60. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.52 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,5) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,7) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.09 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,5) 150.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 90.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 150.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 90.0 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,7) 150.0 estimate D2E/DX2 ! ! A16 A(2,5,4) 90.0 estimate D2E/DX2 ! ! A17 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A18 A(4,5,6) 150.0 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,5) 120.0 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 120.0 estimate D2E/DX2 ! ! D9 D(12,1,9,10) -120.0 estimate D2E/DX2 ! ! D10 D(12,1,9,11) 0.0 estimate D2E/DX2 ! ! D11 D(13,1,9,10) 120.0 estimate D2E/DX2 ! ! D12 D(13,1,9,11) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(5,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(5,2,3,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,5,4) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,5,6) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,5,4) 0.0 estimate D2E/DX2 ! ! D20 D(3,2,5,6) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,2) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D27 D(7,4,5,2) 180.0 estimate D2E/DX2 ! ! D28 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 72 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 0.521403 0.000000 3.485903 5 6 0 -0.712250 0.000000 2.773653 6 1 0 -1.802250 0.000000 2.773653 7 1 0 1.066403 0.000000 4.429871 8 1 0 2.177621 0.000000 1.707250 9 7 0 -1.433070 0.000000 -0.506667 10 1 0 -2.105607 0.000000 0.325556 11 1 0 -1.601204 0.873651 -1.101111 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.524682 2.014547 1.424500 0.000000 5 C 2.863643 1.424500 2.014547 1.424500 0.000000 6 H 3.307757 2.184034 3.080352 2.430363 1.090000 7 H 4.556421 3.080352 2.184034 1.090000 2.430363 8 H 2.767081 2.184034 1.090000 2.430363 3.080352 9 N 1.520000 2.498506 3.837060 4.445287 3.358583 10 H 2.130626 2.430731 3.855231 4.109620 2.816847 11 H 2.130626 3.209765 4.477132 5.129272 4.070295 12 H 1.090000 2.163046 2.855081 3.950791 3.483680 13 H 1.090000 2.163046 2.855081 3.950791 3.483680 6 7 8 9 10 6 H 0.000000 7 H 3.312435 0.000000 8 H 4.120266 2.940658 0.000000 9 N 3.301029 5.533242 4.235388 0.000000 10 H 2.466821 5.187201 4.500569 1.070000 0.000000 11 H 3.977120 6.202512 4.788494 1.070000 1.747303 12 H 3.999623 4.906344 2.801353 2.145468 2.850980 13 H 3.999623 4.906344 2.801353 2.145468 2.850980 11 12 13 11 H 0.000000 12 H 2.240079 0.000000 13 H 2.850980 1.779963 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.289310 -0.690277 -0.041272 2 6 0 -0.120810 -0.071777 -0.016423 3 6 0 -1.268096 -0.915431 0.017937 4 6 0 -2.111857 0.232272 0.024641 5 6 0 -0.964571 1.075927 -0.009718 6 1 0 -0.527118 2.074089 -0.029922 7 1 0 -3.194940 0.112311 0.049975 8 1 0 -1.147906 -1.998750 0.026640 9 7 0 2.328384 0.418559 -0.076011 10 1 0 1.836261 1.368672 -0.075048 11 1 0 2.959586 0.342955 0.784668 12 1 0 1.435560 -1.297397 0.852102 13 1 0 1.396008 -1.316080 -0.927323 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3215175 2.4016233 1.9837915 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.1439735709 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.98D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.257916503 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0100 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32011 -10.22848 -10.21123 -10.19928 -10.19297 Alpha occ. eigenvalues -- -10.18122 -0.88855 -0.85122 -0.69860 -0.63196 Alpha occ. eigenvalues -- -0.60268 -0.50878 -0.49578 -0.46067 -0.42283 Alpha occ. eigenvalues -- -0.41838 -0.39539 -0.34930 -0.34084 -0.32669 Alpha occ. eigenvalues -- -0.22764 -0.14351 Alpha virt. eigenvalues -- -0.08646 0.05923 0.09178 0.10629 0.10928 Alpha virt. eigenvalues -- 0.12520 0.15509 0.18990 0.19592 0.20196 Alpha virt. eigenvalues -- 0.23694 0.25659 0.27678 0.32477 0.47743 Alpha virt. eigenvalues -- 0.51236 0.52037 0.54297 0.57028 0.58038 Alpha virt. eigenvalues -- 0.59041 0.60830 0.65159 0.67205 0.70561 Alpha virt. eigenvalues -- 0.73051 0.75749 0.76633 0.77873 0.80036 Alpha virt. eigenvalues -- 0.84027 0.84133 0.85042 0.87717 0.89128 Alpha virt. eigenvalues -- 0.91264 0.93259 0.95181 0.95910 1.01964 Alpha virt. eigenvalues -- 1.10576 1.16048 1.27931 1.31976 1.32844 Alpha virt. eigenvalues -- 1.34012 1.45635 1.49064 1.51094 1.54534 Alpha virt. eigenvalues -- 1.67505 1.71845 1.77904 1.83588 1.91868 Alpha virt. eigenvalues -- 1.95662 2.00931 2.03269 2.05640 2.07761 Alpha virt. eigenvalues -- 2.12251 2.17399 2.22230 2.24324 2.29691 Alpha virt. eigenvalues -- 2.35363 2.38574 2.40564 2.44122 2.52615 Alpha virt. eigenvalues -- 2.61358 2.68453 2.69621 2.75331 3.02134 Alpha virt. eigenvalues -- 3.07094 3.75982 3.99465 4.20923 4.27225 Alpha virt. eigenvalues -- 4.40279 4.64165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009210 0.365723 -0.068164 0.014174 -0.052784 -0.000682 2 C 0.365723 4.844268 0.269173 -0.104222 0.667634 -0.040120 3 C -0.068164 0.269173 5.169248 0.605648 -0.163472 0.010133 4 C 0.014174 -0.104222 0.605648 5.195059 0.185869 -0.030678 5 C -0.052784 0.667634 -0.163472 0.185869 5.278816 0.343206 6 H -0.000682 -0.040120 0.010133 -0.030678 0.343206 0.586656 7 H -0.000508 0.002810 -0.028803 0.338096 -0.021880 -0.000194 8 H -0.004579 -0.053330 0.345754 -0.031578 0.013421 -0.000574 9 N 0.283274 -0.034075 0.004806 -0.000290 -0.002843 0.001652 10 H -0.048370 -0.004764 0.000762 -0.000296 0.002292 0.003451 11 H -0.031279 0.000879 -0.000244 0.000025 0.000033 -0.000093 12 H 0.355990 -0.028479 0.001544 0.000072 0.000683 -0.000101 13 H 0.359659 -0.041612 0.005268 -0.000180 0.000278 0.000015 7 8 9 10 11 12 1 C -0.000508 -0.004579 0.283274 -0.048370 -0.031279 0.355990 2 C 0.002810 -0.053330 -0.034075 -0.004764 0.000879 -0.028479 3 C -0.028803 0.345754 0.004806 0.000762 -0.000244 0.001544 4 C 0.338096 -0.031578 -0.000290 -0.000296 0.000025 0.000072 5 C -0.021880 0.013421 -0.002843 0.002292 0.000033 0.000683 6 H -0.000194 -0.000574 0.001652 0.003451 -0.000093 -0.000101 7 H 0.560537 0.000495 0.000004 0.000002 -0.000000 0.000007 8 H 0.000495 0.596260 -0.000034 0.000016 0.000002 0.001940 9 N 0.000004 -0.000034 6.946527 0.313318 0.299254 -0.035987 10 H 0.000002 0.000016 0.313318 0.449372 -0.027128 0.003128 11 H -0.000000 0.000002 0.299254 -0.027128 0.474237 -0.008527 12 H 0.000007 0.001940 -0.035987 0.003128 -0.008527 0.605782 13 H 0.000011 0.002000 -0.045632 0.003518 0.003936 -0.051987 13 1 C 0.359659 2 C -0.041612 3 C 0.005268 4 C -0.000180 5 C 0.000278 6 H 0.000015 7 H 0.000011 8 H 0.002000 9 N -0.045632 10 H 0.003518 11 H 0.003936 12 H -0.051987 13 H 0.591100 Mulliken charges: 1 1 C -0.181663 2 C 0.156115 3 C -0.151652 4 C -0.171699 5 C -0.251252 6 H 0.127329 7 H 0.149424 8 H 0.130207 9 N -0.729972 10 H 0.304697 11 H 0.288904 12 H 0.155936 13 H 0.173627 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147899 2 C 0.156115 3 C -0.021445 4 C -0.022275 5 C -0.123923 9 N -0.136371 Electronic spatial extent (au): = 617.2539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1969 Y= -0.3913 Z= 1.2816 Tot= 1.3544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3009 YY= -32.5713 ZZ= -38.2197 XY= -0.8875 XZ= 4.2549 YZ= 0.4090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2703 YY= 3.4593 ZZ= -2.1890 XY= -0.8875 XZ= 4.2549 YZ= 0.4090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.1977 YYY= 1.8301 ZZZ= 1.3148 XYY= 5.8224 XXY= 0.2860 XXZ= 13.8839 XZZ= 5.6595 YZZ= -1.2920 YYZ= 0.0484 XYZ= 1.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -588.7910 YYYY= -163.7027 ZZZZ= -48.2644 XXXY= -5.0974 XXXZ= 41.7810 YYYX= 8.3966 YYYZ= -0.1112 ZZZX= 4.8624 ZZZY= 0.8141 XXYY= -127.9573 XXZZ= -112.1383 YYZZ= -39.4863 XXYZ= 4.5237 YYXZ= 0.8348 ZZXY= -2.0035 N-N= 2.091439735709D+02 E-N=-9.961454431564D+02 KE= 2.467829440936D+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 -0.068062385 0.004895709 0.035574928 2 6 -0.084746139 0.000716159 -0.010425153 3 6 0.041370689 -0.001171384 0.090211531 4 6 0.163236667 -0.000116760 -0.020800072 5 6 -0.079185938 0.000257636 -0.145715932 6 1 0.005296226 -0.000053864 0.025274729 7 1 -0.023400647 0.000191056 0.007759399 8 1 0.010085120 -0.000097591 0.023622545 9 7 -0.005340043 0.020525649 0.000405506 10 1 0.024541033 0.005829837 -0.032274949 11 1 0.001839869 -0.029660204 0.026267926 12 1 0.008261677 0.003041539 0.000605461 13 1 0.006103869 -0.004357781 -0.000505919 ------------------------------------------------------------------- Cartesian Forces: Max 0.163236667 RMS 0.046248072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113649756 RMS 0.027119208 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00963 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03835 0.05085 0.06356 Eigenvalues --- 0.09243 0.12847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22019 0.22726 0.25000 Eigenvalues --- 0.28519 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35996 0.36459 0.37230 Eigenvalues --- 0.37230 0.41790 0.41790 RFO step: Lambda=-1.00335551D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.05143686 RMS(Int)= 0.00127925 Iteration 2 RMS(Cart)= 0.00143392 RMS(Int)= 0.00012853 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00012853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03007 0.00000 -0.04845 -0.04845 2.86172 R2 2.87238 -0.01797 0.00000 -0.02763 -0.02763 2.84475 R3 2.05980 0.00618 0.00000 0.00855 0.00855 2.06836 R4 2.05980 0.00660 0.00000 0.00915 0.00915 2.06895 R5 2.69191 0.11365 0.00000 0.13712 0.13703 2.82895 R6 2.69191 -0.07226 0.00000 -0.08626 -0.08624 2.60568 R7 2.69191 -0.07631 0.00000 -0.09182 -0.09184 2.60007 R8 2.05980 -0.00308 0.00000 -0.00426 -0.00426 2.05554 R9 2.69191 0.10241 0.00000 0.12185 0.12194 2.81385 R10 2.05980 -0.00498 0.00000 -0.00690 -0.00690 2.05290 R11 2.05980 -0.00530 0.00000 -0.00734 -0.00734 2.05247 R12 2.02201 -0.04053 0.00000 -0.05326 -0.05326 1.96874 R13 2.02201 -0.03910 0.00000 -0.05139 -0.05139 1.97062 A1 1.91063 0.02554 0.00000 0.05220 0.05215 1.96278 A2 1.91063 -0.00999 0.00000 -0.02074 -0.02126 1.88938 A3 1.91063 -0.00891 0.00000 -0.01994 -0.02013 1.89051 A4 1.91063 -0.00168 0.00000 0.00472 0.00477 1.91540 A5 1.91063 -0.00584 0.00000 -0.00872 -0.00853 1.90211 A6 1.91063 0.00087 0.00000 -0.00751 -0.00788 1.90275 A7 2.09440 0.02621 0.00000 0.04560 0.04563 2.14003 A8 2.61799 -0.02741 0.00000 -0.04947 -0.04944 2.56855 A9 1.57080 0.00120 0.00000 0.00386 0.00381 1.57461 A10 1.57080 -0.00537 0.00000 -0.00954 -0.00963 1.56117 A11 2.09440 0.02895 0.00000 0.06743 0.06748 2.16187 A12 2.61799 -0.02358 0.00000 -0.05789 -0.05785 2.56015 A13 1.57080 0.00687 0.00000 0.01160 0.01165 1.58245 A14 2.09440 0.02143 0.00000 0.05353 0.05350 2.14790 A15 2.61799 -0.02830 0.00000 -0.06513 -0.06516 2.55283 A16 1.57080 -0.00270 0.00000 -0.00593 -0.00584 1.56496 A17 2.09440 0.02738 0.00000 0.06507 0.06503 2.15942 A18 2.61799 -0.02468 0.00000 -0.05914 -0.05919 2.55880 A19 1.91063 -0.00018 0.00000 -0.00313 -0.00314 1.90750 A20 1.91063 0.00285 0.00000 0.00410 0.00409 1.91473 A21 1.91063 -0.00521 0.00000 -0.01782 -0.01784 1.89280 D1 3.14159 -0.00219 0.00000 -0.00952 -0.00949 3.13210 D2 0.00000 -0.00178 0.00000 -0.00722 -0.00720 -0.00720 D3 -1.04720 0.00528 0.00000 0.01552 0.01523 -1.03196 D4 2.09440 0.00569 0.00000 0.01782 0.01752 2.11192 D5 1.04720 -0.00522 0.00000 -0.01859 -0.01832 1.02888 D6 -2.09440 -0.00481 0.00000 -0.01629 -0.01603 -2.11042 D7 -0.00000 0.00269 0.00000 0.01254 0.01267 0.01267 D8 2.09440 -0.00204 0.00000 -0.00869 -0.00854 2.08585 D9 -2.09440 0.00032 0.00000 0.00308 0.00287 -2.09153 D10 -0.00000 -0.00442 0.00000 -0.01814 -0.01835 -0.01835 D11 2.09440 0.00385 0.00000 0.01474 0.01480 2.10919 D12 -2.09440 -0.00089 0.00000 -0.00649 -0.00642 -2.10081 D13 3.14159 0.00001 0.00000 0.00008 0.00011 -3.14148 D14 -0.00000 0.00008 0.00000 0.00049 0.00054 0.00054 D15 0.00000 -0.00020 0.00000 -0.00107 -0.00113 -0.00113 D16 3.14159 -0.00012 0.00000 -0.00067 -0.00070 3.14089 D17 3.14159 -0.00016 0.00000 -0.00092 -0.00088 3.14071 D18 0.00000 -0.00021 0.00000 -0.00123 -0.00125 -0.00125 D19 -0.00000 0.00020 0.00000 0.00107 0.00104 0.00104 D20 3.14159 0.00014 0.00000 0.00077 0.00068 -3.14091 D21 -0.00000 0.00020 0.00000 0.00107 0.00105 0.00105 D22 3.14159 0.00014 0.00000 0.00077 0.00068 -3.14091 D23 3.14159 0.00007 0.00000 0.00037 0.00040 -3.14119 D24 0.00000 0.00001 0.00000 0.00006 0.00004 0.00004 D25 0.00000 -0.00020 0.00000 -0.00107 -0.00114 -0.00114 D26 3.14159 -0.00010 0.00000 -0.00055 -0.00059 3.14100 D27 3.14159 -0.00010 0.00000 -0.00054 -0.00059 3.14100 D28 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.113650 0.000450 NO RMS Force 0.027119 0.000300 NO Maximum Displacement 0.210067 0.001800 NO RMS Displacement 0.051038 0.001200 NO Predicted change in Energy=-4.758704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049206 0.005844 0.007737 2 6 0 0.001358 0.003515 1.521251 3 6 0 1.288545 -0.003078 2.285554 4 6 0 0.574717 -0.001807 3.461798 5 6 0 -0.707145 0.003196 2.704167 6 1 0 -1.791955 0.006420 2.757351 7 1 0 1.045509 -0.004639 4.440829 8 1 0 2.270868 -0.006157 1.818413 9 7 0 -1.458814 -0.000572 -0.520592 10 1 0 -2.126236 0.007054 0.279324 11 1 0 -1.622790 0.853945 -1.095362 12 1 0 0.476254 0.896268 -0.351465 13 1 0 0.471256 -0.886338 -0.355313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514359 0.000000 3 C 2.641611 1.497015 0.000000 4 C 3.509967 2.023485 1.375900 0.000000 5 C 2.775540 1.378865 2.039131 1.489026 0.000000 6 H 3.255388 2.178055 3.116435 2.469301 1.086118 7 H 4.566269 3.100686 2.168935 1.086350 2.467357 8 H 2.943031 2.288903 1.087745 2.361707 3.106961 9 N 1.505379 2.510227 3.927142 4.471541 3.311207 10 H 2.094711 2.463544 3.960529 4.174130 2.809572 11 H 2.100541 3.194957 4.543232 5.131185 3.999826 12 H 1.094527 2.128285 2.902156 3.918827 3.396307 13 H 1.094840 2.129351 2.902118 3.919622 3.397104 6 7 8 9 10 6 H 0.000000 7 H 3.299306 0.000000 8 H 4.169927 2.894576 0.000000 9 N 3.294836 5.557639 4.402443 0.000000 10 H 2.500472 5.232420 4.658701 1.041815 0.000000 11 H 3.948457 6.205353 4.938667 1.042807 1.691285 12 H 3.949853 4.909355 2.956921 2.139488 2.821622 13 H 3.950673 4.910207 2.956080 2.130040 2.819199 11 12 13 11 H 0.000000 12 H 2.227366 0.000000 13 H 2.821575 1.782617 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.271873 -0.678670 -0.037008 2 6 0 -0.114151 -0.069006 -0.013953 3 6 0 -1.360070 -0.898407 0.014926 4 6 0 -2.111314 0.254276 0.022401 5 6 0 -0.873749 1.081751 -0.007864 6 1 0 -0.452249 2.082627 -0.023258 7 1 0 -3.197452 0.253752 0.043854 8 1 0 -1.364133 -1.986122 0.021931 9 7 0 2.357790 0.363122 -0.077274 10 1 0 1.925785 1.311107 -0.068698 11 1 0 2.965863 0.269934 0.764754 12 1 0 1.388166 -1.299640 0.856782 13 1 0 1.353956 -1.313176 -0.925456 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5567292 2.3696904 1.9697986 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.0460873512 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.77D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999903 -0.000596 0.000302 0.013887 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.305883094 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0100 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 -0.046353424 0.002724849 0.021618108 2 6 -0.031082938 0.000923407 -0.004680405 3 6 0.007090475 -0.000962380 0.036215042 4 6 0.092054678 -0.000487231 -0.010914357 5 6 -0.037013628 0.000540009 -0.084084879 6 1 0.002683615 -0.000090051 0.019737720 7 1 -0.018353320 0.000208636 0.007439976 8 1 0.005176994 -0.000107179 0.017726763 9 7 0.001608924 0.010728509 0.001467900 10 1 0.012178202 0.003325691 -0.017161620 11 1 0.000437135 -0.015902214 0.014943865 12 1 0.006272861 0.000393746 -0.001036583 13 1 0.005300427 -0.001295792 -0.001271530 ------------------------------------------------------------------- Cartesian Forces: Max 0.092054678 RMS 0.024941578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052024991 RMS 0.014438166 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.80D-02 DEPred=-4.76D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1058D-01 Trust test= 1.01D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00965 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03909 0.04727 0.06250 Eigenvalues --- 0.09734 0.13153 0.14287 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.22236 0.22858 0.24287 Eigenvalues --- 0.28435 0.30201 0.34759 0.34813 0.34813 Eigenvalues --- 0.34813 0.34834 0.35929 0.36637 0.37130 Eigenvalues --- 0.37259 0.41157 0.46615 RFO step: Lambda=-1.24369798D-02 EMin= 2.29988260D-03 Quartic linear search produced a step of 1.32017. Iteration 1 RMS(Cart)= 0.10024101 RMS(Int)= 0.00871605 Iteration 2 RMS(Cart)= 0.00942110 RMS(Int)= 0.00063990 Iteration 3 RMS(Cart)= 0.00003817 RMS(Int)= 0.00063798 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 -0.01786 -0.06397 -0.01722 -0.08119 2.78053 R2 2.84475 -0.01305 -0.03647 -0.02689 -0.06337 2.78139 R3 2.06836 0.00367 0.01129 0.00284 0.01413 2.08249 R4 2.06895 0.00400 0.01208 0.00349 0.01556 2.08451 R5 2.82895 0.05202 0.18091 -0.04127 0.13944 2.96839 R6 2.60568 -0.03850 -0.11385 -0.00358 -0.11737 2.48830 R7 2.60007 -0.04000 -0.12124 0.00084 -0.12046 2.47961 R8 2.05554 -0.00294 -0.00563 -0.00850 -0.01412 2.04142 R9 2.81385 0.04767 0.16098 -0.03218 0.12900 2.94285 R10 2.05290 -0.00125 -0.00911 0.00866 -0.00045 2.05245 R11 2.05247 -0.00171 -0.00968 0.00674 -0.00294 2.04952 R12 1.96874 -0.02095 -0.07032 0.00157 -0.06874 1.90000 R13 1.97062 -0.02134 -0.06784 -0.00520 -0.07303 1.89759 A1 1.96278 0.01233 0.06884 0.00117 0.06886 2.03164 A2 1.88938 -0.00485 -0.02806 0.00916 -0.02154 1.86784 A3 1.89051 -0.00426 -0.02657 0.00553 -0.02226 1.86825 A4 1.91540 0.00002 0.00629 0.01867 0.02447 1.93987 A5 1.90211 -0.00210 -0.01126 0.01519 0.00427 1.90638 A6 1.90275 -0.00151 -0.01040 -0.05220 -0.06375 1.83901 A7 2.14003 0.02021 0.06024 0.05911 0.11936 2.25939 A8 2.56855 -0.01946 -0.06527 -0.04530 -0.11051 2.45804 A9 1.57461 -0.00076 0.00503 -0.01383 -0.00893 1.56568 A10 1.56117 -0.00101 -0.01271 0.01737 0.00444 1.56561 A11 2.16187 0.01924 0.08908 0.06241 0.15159 2.31347 A12 2.56015 -0.01823 -0.07637 -0.07978 -0.15604 2.40411 A13 1.58245 0.00152 0.01539 -0.01902 -0.00353 1.57892 A14 2.14790 0.01953 0.07063 0.11085 0.18143 2.32933 A15 2.55283 -0.02105 -0.08602 -0.09183 -0.17790 2.37493 A16 1.56496 0.00024 -0.00771 0.01548 0.00799 1.57295 A17 2.15942 0.02024 0.08585 0.08669 0.17243 2.33186 A18 2.55880 -0.02049 -0.07814 -0.10217 -0.18042 2.37838 A19 1.90750 0.00136 -0.00414 0.01494 0.01078 1.91828 A20 1.91473 0.00155 0.00541 -0.00315 0.00224 1.91696 A21 1.89280 -0.00371 -0.02355 -0.02299 -0.04658 1.84621 D1 3.13210 -0.00134 -0.01253 -0.03594 -0.04839 3.08371 D2 -0.00720 -0.00104 -0.00951 -0.02312 -0.03263 -0.03983 D3 -1.03196 0.00323 0.02011 -0.00545 0.01368 -1.01828 D4 2.11192 0.00354 0.02313 0.00737 0.02944 2.14136 D5 1.02888 -0.00358 -0.02418 -0.05940 -0.08257 0.94632 D6 -2.11042 -0.00327 -0.02116 -0.04658 -0.06680 -2.17722 D7 0.01267 0.00145 0.01673 -0.01856 -0.00129 0.01138 D8 2.08585 -0.00132 -0.01128 -0.03947 -0.05019 2.03567 D9 -2.09153 -0.00056 0.00379 -0.04387 -0.04120 -2.13273 D10 -0.01835 -0.00333 -0.02422 -0.06477 -0.09009 -0.10844 D11 2.10919 0.00255 0.01954 -0.00059 0.01951 2.12870 D12 -2.10081 -0.00023 -0.00847 -0.02149 -0.02939 -2.13020 D13 -3.14148 0.00006 0.00015 0.00409 0.00538 -3.13610 D14 0.00054 0.00010 0.00071 0.00472 0.00647 0.00701 D15 -0.00113 -0.00015 -0.00149 -0.00294 -0.00478 -0.00591 D16 3.14089 -0.00010 -0.00093 -0.00232 -0.00369 3.13720 D17 3.14071 -0.00013 -0.00117 -0.00799 -0.00808 3.13263 D18 -0.00125 -0.00018 -0.00165 -0.00783 -0.00893 -0.01017 D19 0.00104 0.00010 0.00138 0.00273 0.00393 0.00498 D20 -3.14091 0.00005 0.00090 0.00289 0.00309 -3.13783 D21 0.00105 0.00010 0.00138 0.00274 0.00395 0.00499 D22 -3.14091 0.00005 0.00090 0.00192 0.00215 -3.13876 D23 -3.14119 0.00006 0.00053 0.00190 0.00294 -3.13825 D24 0.00004 0.00001 0.00005 0.00108 0.00115 0.00118 D25 -0.00114 -0.00015 -0.00150 -0.00296 -0.00482 -0.00596 D26 3.14100 -0.00010 -0.00078 -0.00331 -0.00410 3.13690 D27 3.14100 -0.00010 -0.00078 -0.00184 -0.00311 3.13789 D28 -0.00004 -0.00004 -0.00005 -0.00220 -0.00239 -0.00243 Item Value Threshold Converged? Maximum Force 0.052025 0.000450 NO RMS Force 0.014438 0.000300 NO Maximum Displacement 0.423304 0.001800 NO RMS Displacement 0.100087 0.001200 NO Predicted change in Energy=-2.566168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116202 0.021410 -0.006626 2 6 0 0.048603 0.018615 1.455508 3 6 0 1.365084 -0.020436 2.311537 4 6 0 0.644493 -0.003857 3.407996 5 6 0 -0.663345 0.027140 2.563162 6 1 0 -1.728215 0.048576 2.767765 7 1 0 0.892748 -0.011729 4.465325 8 1 0 2.410949 -0.047348 2.042416 9 7 0 -1.499039 -0.013258 -0.509509 10 1 0 -2.143748 -0.023630 0.261949 11 1 0 -1.697235 0.828604 -1.019726 12 1 0 0.424459 0.901616 -0.390472 13 1 0 0.433809 -0.852052 -0.395634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471395 0.000000 3 C 2.751334 1.570806 0.000000 4 C 3.498419 2.041518 1.312154 0.000000 5 C 2.627395 1.316753 2.044529 1.557288 0.000000 6 H 3.208827 2.209072 3.127524 2.458127 1.084560 7 H 4.584476 3.126100 2.204990 1.086111 2.457877 8 H 3.254196 2.435054 1.080270 2.233174 3.118975 9 N 1.471846 2.501500 4.020143 4.465609 3.184544 10 H 2.045753 2.496552 4.063585 4.203842 2.736741 11 H 2.043918 3.135414 4.603910 5.077539 3.814232 12 H 1.102005 2.080529 3.005962 3.911094 3.266799 13 H 1.103076 2.081628 2.981214 3.902746 3.275851 6 7 8 9 10 6 H 0.000000 7 H 3.123267 0.000000 8 H 4.203333 2.859491 0.000000 9 N 3.285859 5.519929 4.669206 0.000000 10 H 2.541062 5.185443 4.890387 1.005437 0.000000 11 H 3.867104 6.123721 5.198190 1.004159 1.602613 12 H 3.916139 4.963090 3.281100 2.133309 2.806674 13 H 3.936061 4.954361 3.240482 2.110081 2.786126 11 12 13 11 H 0.000000 12 H 2.214244 0.000000 13 H 2.784860 1.753701 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.266127 -0.661145 -0.017647 2 6 0 -0.098562 -0.111303 -0.000266 3 6 0 -1.477693 -0.863244 0.003424 4 6 0 -2.099795 0.292017 0.013735 5 6 0 -0.734792 1.041538 0.002335 6 1 0 -0.408656 2.075896 -0.000982 7 1 0 -3.148080 0.575982 0.023726 8 1 0 -1.738160 -1.911638 0.000080 9 7 0 2.364479 0.315738 -0.092846 10 1 0 1.991690 1.249333 -0.111109 11 1 0 2.925721 0.262006 0.738091 12 1 0 1.366157 -1.304129 0.871724 13 1 0 1.328261 -1.344791 -0.881096 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1010854 2.3518514 1.9742847 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 210.3766841181 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 4.77D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999853 0.002244 0.000378 0.016999 Ang= 1.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.332610310 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0087 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 -0.003107186 -0.001257049 -0.005064770 2 6 0.014040239 0.000093903 -0.017163234 3 6 0.017324874 -0.000518125 -0.023860156 4 6 -0.005866883 -0.000423675 0.027803319 5 6 -0.024417406 0.001213792 0.015335995 6 1 0.000288793 -0.000081001 0.003288380 7 1 -0.003172455 0.000104165 -0.000061634 8 1 0.003588958 -0.000040379 0.002578425 9 7 0.008301712 -0.005537262 -0.000694058 10 1 -0.006849257 -0.002151905 0.008011514 11 1 -0.002094666 0.008840008 -0.005790156 12 1 0.000336577 -0.000379001 -0.002881131 13 1 0.001626701 0.000136528 -0.001502493 ------------------------------------------------------------------- Cartesian Forces: Max 0.027803319 RMS 0.009370806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028804406 RMS 0.005925180 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.67D-02 DEPred=-2.57D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7204D+00 Trust test= 1.04D+00 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00961 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.04002 0.04126 0.05965 Eigenvalues --- 0.10486 0.11863 0.13595 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.22269 0.22890 0.23723 Eigenvalues --- 0.28746 0.30197 0.34762 0.34813 0.34813 Eigenvalues --- 0.34823 0.34848 0.35557 0.36970 0.37228 Eigenvalues --- 0.37714 0.42318 0.53335 RFO step: Lambda=-5.27877157D-03 EMin= 2.29784570D-03 Quartic linear search produced a step of -0.04748. Iteration 1 RMS(Cart)= 0.04409016 RMS(Int)= 0.00111244 Iteration 2 RMS(Cart)= 0.00115620 RMS(Int)= 0.00007777 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00007776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78053 0.00807 0.00385 0.01579 0.01965 2.80018 R2 2.78139 0.00005 0.00301 -0.00721 -0.00420 2.77718 R3 2.08249 0.00087 -0.00067 0.00412 0.00345 2.08593 R4 2.08451 0.00123 -0.00074 0.00526 0.00452 2.08903 R5 2.96839 0.00731 -0.00662 0.03756 0.03095 2.99935 R6 2.48830 0.02812 0.00557 0.04719 0.05276 2.54106 R7 2.47961 0.02880 0.00572 0.04818 0.05390 2.53351 R8 2.04142 0.00283 0.00067 0.00610 0.00677 2.04819 R9 2.94285 0.00619 -0.00612 0.03266 0.02652 2.96937 R10 2.05245 -0.00079 0.00002 -0.00264 -0.00261 2.04984 R11 2.04952 0.00034 0.00014 0.00013 0.00027 2.04979 R12 1.90000 0.01056 0.00326 0.01699 0.02025 1.92026 R13 1.89759 0.01077 0.00347 0.01728 0.02074 1.91833 A1 2.03164 -0.00430 -0.00327 -0.00544 -0.00865 2.02300 A2 1.86784 0.00298 0.00102 0.01333 0.01444 1.88228 A3 1.86825 0.00199 0.00106 0.01010 0.01120 1.87945 A4 1.93987 -0.00010 -0.00116 -0.00349 -0.00461 1.93526 A5 1.90638 0.00135 -0.00020 0.00611 0.00592 1.91230 A6 1.83901 -0.00165 0.00303 -0.02217 -0.01916 1.81985 A7 2.25939 0.00450 -0.00567 0.03019 0.02452 2.28390 A8 2.45804 -0.00524 0.00525 -0.03285 -0.02761 2.43043 A9 1.56568 0.00073 0.00042 0.00262 0.00305 1.56873 A10 1.56561 -0.00107 -0.00021 -0.00437 -0.00458 1.56103 A11 2.31347 0.00400 -0.00720 0.04102 0.03381 2.34728 A12 2.40411 -0.00293 0.00741 -0.03664 -0.02924 2.37487 A13 1.57892 0.00084 0.00017 0.00407 0.00422 1.58314 A14 2.32933 0.00274 -0.00861 0.03689 0.02828 2.35761 A15 2.37493 -0.00358 0.00845 -0.04095 -0.03250 2.34244 A16 1.57295 -0.00050 -0.00038 -0.00225 -0.00266 1.57028 A17 2.33186 0.00362 -0.00819 0.04125 0.03306 2.36492 A18 2.37838 -0.00311 0.00857 -0.03899 -0.03042 2.34797 A19 1.91828 0.00054 -0.00051 0.00776 0.00720 1.92548 A20 1.91696 0.00041 -0.00011 0.00699 0.00683 1.92380 A21 1.84621 0.00050 0.00221 0.00565 0.00776 1.85397 D1 3.08371 0.00014 0.00230 -0.03401 -0.03174 3.05197 D2 -0.03983 0.00018 0.00155 -0.02904 -0.02745 -0.06728 D3 -1.01828 -0.00066 -0.00065 -0.03165 -0.03233 -1.05062 D4 2.14136 -0.00061 -0.00140 -0.02668 -0.02804 2.11332 D5 0.94632 -0.00025 0.00392 -0.04622 -0.04234 0.90397 D6 -2.17722 -0.00021 0.00317 -0.04125 -0.03805 -2.21527 D7 0.01138 -0.00109 0.00006 -0.07416 -0.07414 -0.06276 D8 2.03567 0.00007 0.00238 -0.05880 -0.05640 1.97926 D9 -2.13273 -0.00170 0.00196 -0.08514 -0.08318 -2.21591 D10 -0.10844 -0.00055 0.00428 -0.06978 -0.06544 -0.17388 D11 2.12870 -0.00044 -0.00093 -0.05982 -0.06080 2.06790 D12 -2.13020 0.00071 0.00140 -0.04446 -0.04306 -2.17326 D13 -3.13610 0.00031 -0.00026 0.01056 0.01035 -3.12575 D14 0.00701 0.00018 -0.00031 0.00548 0.00508 0.01208 D15 -0.00591 0.00021 0.00023 0.00696 0.00717 0.00126 D16 3.13720 0.00008 0.00018 0.00188 0.00189 3.13909 D17 3.13263 -0.00011 0.00038 -0.00932 -0.00901 3.12362 D18 -0.01017 0.00004 0.00042 -0.00239 -0.00179 -0.01196 D19 0.00498 -0.00013 -0.00019 -0.00582 -0.00605 -0.00108 D20 -3.13783 0.00002 -0.00015 0.00110 0.00118 -3.13665 D21 0.00499 -0.00013 -0.00019 -0.00585 -0.00607 -0.00108 D22 -3.13876 -0.00004 -0.00010 -0.00210 -0.00198 -3.14074 D23 -3.13825 0.00003 -0.00014 -0.00015 -0.00055 -3.13880 D24 0.00118 0.00012 -0.00005 0.00360 0.00354 0.00472 D25 -0.00596 0.00021 0.00023 0.00701 0.00723 0.00127 D26 3.13690 0.00004 0.00019 -0.00034 0.00005 3.13695 D27 3.13789 0.00010 0.00015 0.00292 0.00307 3.14096 D28 -0.00243 -0.00007 0.00011 -0.00444 -0.00411 -0.00655 Item Value Threshold Converged? Maximum Force 0.028804 0.000450 NO RMS Force 0.005925 0.000300 NO Maximum Displacement 0.153661 0.001800 NO RMS Displacement 0.044123 0.001200 NO Predicted change in Energy=-2.834024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110846 0.028817 -0.036313 2 6 0 0.074693 0.029624 1.433818 3 6 0 1.393993 -0.034093 2.313902 4 6 0 0.640175 -0.007270 3.422259 5 6 0 -0.668106 0.057583 2.554359 6 1 0 -1.728467 0.100469 2.778794 7 1 0 0.840810 -0.021850 4.488170 8 1 0 2.453695 -0.082658 2.091611 9 7 0 -1.501900 -0.019182 -0.507965 10 1 0 -2.138689 -0.104944 0.279257 11 1 0 -1.744110 0.848739 -0.975458 12 1 0 0.412561 0.911094 -0.443825 13 1 0 0.448554 -0.832680 -0.444917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481793 0.000000 3 C 2.791417 1.587186 0.000000 4 C 3.539358 2.067614 1.340677 0.000000 5 C 2.650085 1.344673 2.078094 1.571322 0.000000 6 H 3.247562 2.250637 3.159745 2.456852 1.084701 7 H 4.623761 3.149389 2.243569 1.084728 2.454131 8 H 3.334270 2.470819 1.083854 2.250591 3.159026 9 N 1.469622 2.501709 4.043433 4.476079 3.174734 10 H 2.056605 2.500036 4.077333 4.196438 2.713876 11 H 2.054706 3.127876 4.631088 5.075183 3.774033 12 H 1.103828 2.101592 3.075979 3.980177 3.299308 13 H 1.105469 2.100710 3.023686 3.958923 3.321920 6 7 8 9 10 6 H 0.000000 7 H 3.088384 0.000000 8 H 4.242197 2.889393 0.000000 9 N 3.296731 5.518121 4.733767 0.000000 10 H 2.541292 5.157449 4.937116 1.016156 0.000000 11 H 3.828128 6.106634 5.281664 1.015137 1.624658 12 H 3.953023 5.037694 3.403264 2.129481 2.839729 13 H 4.000313 5.014644 3.319201 2.114244 2.783497 11 12 13 11 H 0.000000 12 H 2.222105 0.000000 13 H 2.813614 1.744146 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.288450 -0.672510 -0.005714 2 6 0 -0.093231 -0.137320 0.009789 3 6 0 -1.495139 -0.881402 -0.002732 4 6 0 -2.112123 0.308852 0.003821 5 6 0 -0.726142 1.049062 0.017931 6 1 0 -0.419492 2.089493 0.024867 7 1 0 -3.145605 0.638316 0.002223 8 1 0 -1.803484 -1.920393 -0.015354 9 7 0 2.362600 0.325546 -0.105077 10 1 0 1.970236 1.257147 -0.208724 11 1 0 2.907626 0.340982 0.751201 12 1 0 1.417664 -1.301551 0.892088 13 1 0 1.363958 -1.382911 -0.849332 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7611235 2.3303248 1.9492295 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.5442661637 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.43D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002861 -0.000037 -0.000121 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.335201494 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0098 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 0.000550510 -0.000756730 -0.001195186 2 6 -0.001108802 0.001120380 0.006857554 3 6 -0.004898211 -0.000525464 0.005296600 4 6 0.003283715 0.000024382 -0.006283124 5 6 0.002877554 -0.000037600 -0.005294020 6 1 0.000569285 -0.000054666 0.000093483 7 1 -0.000204836 0.000059878 -0.000245250 8 1 -0.000007099 0.000032515 0.000599497 9 7 0.000517333 0.001328623 -0.000282137 10 1 -0.000202560 -0.001718595 0.000598598 11 1 -0.000319504 0.001060679 0.000457742 12 1 -0.000952701 -0.000432414 -0.001085561 13 1 -0.000104683 -0.000100987 0.000481804 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857554 RMS 0.002269854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006947744 RMS 0.001420455 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.59D-03 DEPred=-2.83D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.4270D+00 6.6858D-01 Trust test= 9.14D-01 RLast= 2.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00960 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.03869 0.04120 0.05992 Eigenvalues --- 0.10371 0.11353 0.13573 0.15995 0.15999 Eigenvalues --- 0.16000 0.16020 0.21749 0.22905 0.23280 Eigenvalues --- 0.28457 0.30200 0.34770 0.34809 0.34813 Eigenvalues --- 0.34824 0.34835 0.35726 0.36996 0.37144 Eigenvalues --- 0.37232 0.44089 0.65893 RFO step: Lambda=-1.33196257D-03 EMin= 2.14761505D-03 Quartic linear search produced a step of -0.02142. Iteration 1 RMS(Cart)= 0.08128149 RMS(Int)= 0.00849959 Iteration 2 RMS(Cart)= 0.00821595 RMS(Int)= 0.00012610 Iteration 3 RMS(Cart)= 0.00011131 RMS(Int)= 0.00004255 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80018 0.00108 -0.00042 0.00726 0.00684 2.80702 R2 2.77718 -0.00027 0.00009 -0.00218 -0.00209 2.77509 R3 2.08593 -0.00040 -0.00007 -0.00024 -0.00032 2.08562 R4 2.08903 -0.00015 -0.00010 0.00066 0.00057 2.08960 R5 2.99935 -0.00069 -0.00066 0.00623 0.00557 3.00492 R6 2.54106 -0.00643 -0.00113 -0.00423 -0.00535 2.53571 R7 2.53351 -0.00695 -0.00115 -0.00535 -0.00651 2.52701 R8 2.04819 -0.00013 -0.00015 0.00098 0.00083 2.04902 R9 2.96937 -0.00116 -0.00057 0.00392 0.00335 2.97272 R10 2.04984 -0.00028 0.00006 -0.00132 -0.00126 2.04858 R11 2.04979 -0.00054 -0.00001 -0.00143 -0.00144 2.04835 R12 1.92026 0.00074 -0.00043 0.00569 0.00526 1.92552 R13 1.91833 0.00077 -0.00044 0.00586 0.00541 1.92374 A1 2.02300 -0.00246 0.00019 -0.01326 -0.01308 2.00991 A2 1.88228 0.00149 -0.00031 0.00943 0.00903 1.89131 A3 1.87945 0.00086 -0.00024 0.00855 0.00831 1.88776 A4 1.93526 -0.00026 0.00010 -0.00788 -0.00777 1.92748 A5 1.91230 0.00079 -0.00013 0.00568 0.00560 1.91789 A6 1.81985 -0.00017 0.00041 -0.00086 -0.00048 1.81937 A7 2.28390 0.00272 -0.00053 0.01617 0.01562 2.29952 A8 2.43043 -0.00265 0.00059 -0.01687 -0.01629 2.41414 A9 1.56873 -0.00007 -0.00007 0.00055 0.00046 1.56919 A10 1.56103 -0.00014 0.00010 -0.00148 -0.00138 1.55965 A11 2.34728 0.00067 -0.00072 0.01172 0.01100 2.35828 A12 2.37487 -0.00053 0.00063 -0.01023 -0.00961 2.36526 A13 1.58314 0.00032 -0.00009 0.00187 0.00177 1.58491 A14 2.35761 0.00000 -0.00061 0.00743 0.00683 2.36444 A15 2.34244 -0.00032 0.00070 -0.00930 -0.00860 2.33384 A16 1.57028 -0.00010 0.00006 -0.00093 -0.00087 1.56941 A17 2.36492 0.00027 -0.00071 0.00940 0.00869 2.37361 A18 2.34797 -0.00016 0.00065 -0.00846 -0.00781 2.34016 A19 1.92548 -0.00023 -0.00015 0.00178 0.00162 1.92710 A20 1.92380 -0.00011 -0.00015 0.00226 0.00210 1.92590 A21 1.85397 0.00037 -0.00017 0.00664 0.00646 1.86043 D1 3.05197 -0.00000 0.00068 -0.06556 -0.06486 2.98710 D2 -0.06728 0.00016 0.00059 -0.05126 -0.05067 -0.11795 D3 -1.05062 -0.00093 0.00069 -0.07805 -0.07739 -1.12801 D4 2.11332 -0.00077 0.00060 -0.06375 -0.06320 2.05013 D5 0.90397 -0.00001 0.00091 -0.07050 -0.06955 0.83442 D6 -2.21527 0.00015 0.00082 -0.05620 -0.05536 -2.27063 D7 -0.06276 -0.00093 0.00159 -0.22261 -0.22099 -0.28375 D8 1.97926 -0.00068 0.00121 -0.21204 -0.21080 1.76847 D9 -2.21591 -0.00082 0.00178 -0.21853 -0.21679 -2.43270 D10 -0.17388 -0.00057 0.00140 -0.20796 -0.20660 -0.38048 D11 2.06790 -0.00094 0.00130 -0.21635 -0.21505 1.85286 D12 -2.17326 -0.00068 0.00092 -0.20578 -0.20485 -2.37811 D13 -3.12575 0.00002 -0.00022 0.00336 0.00328 -3.12247 D14 0.01208 0.00010 -0.00011 0.00667 0.00670 0.01879 D15 0.00126 -0.00013 -0.00015 -0.00626 -0.00643 -0.00517 D16 3.13909 -0.00005 -0.00004 -0.00294 -0.00301 3.13608 D17 3.12362 0.00003 0.00019 -0.00523 -0.00489 3.11873 D18 -0.01196 -0.00004 0.00004 -0.00672 -0.00660 -0.01856 D19 -0.00108 0.00012 0.00013 0.00534 0.00547 0.00440 D20 -3.13665 0.00004 -0.00003 0.00385 0.00376 -3.13289 D21 -0.00108 0.00012 0.00013 0.00536 0.00549 0.00441 D22 -3.14074 0.00005 0.00004 0.00180 0.00178 -3.13896 D23 -3.13880 0.00003 0.00001 0.00186 0.00196 -3.13684 D24 0.00472 -0.00004 -0.00008 -0.00170 -0.00175 0.00298 D25 0.00127 -0.00013 -0.00015 -0.00632 -0.00650 -0.00523 D26 3.13695 -0.00006 -0.00000 -0.00475 -0.00475 3.13220 D27 3.14096 -0.00007 -0.00007 -0.00278 -0.00288 3.13809 D28 -0.00655 0.00001 0.00009 -0.00121 -0.00112 -0.00767 Item Value Threshold Converged? Maximum Force 0.006948 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.402617 0.001800 NO RMS Displacement 0.084895 0.001200 NO Predicted change in Energy=-8.827272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094008 0.046873 -0.057515 2 6 0 0.092136 0.051681 1.416180 3 6 0 1.395150 -0.070921 2.319314 4 6 0 0.626943 0.002612 3.411397 5 6 0 -0.665386 0.117242 2.521800 6 1 0 -1.723845 0.206928 2.737550 7 1 0 0.801262 -0.011046 4.481262 8 1 0 2.457281 -0.171833 2.125950 9 7 0 -1.489411 -0.018993 -0.510335 10 1 0 -2.096525 -0.318000 0.251404 11 1 0 -1.813005 0.903226 -0.795158 12 1 0 0.404547 0.939147 -0.473877 13 1 0 0.477220 -0.803264 -0.474280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485413 0.000000 3 C 2.807273 1.590134 0.000000 4 C 3.543315 2.066232 1.337234 0.000000 5 C 2.642782 1.341840 2.078994 1.573098 0.000000 6 H 3.239503 2.251201 3.159154 2.453981 1.083941 7 H 4.626593 3.146669 2.242835 1.084060 2.450919 8 H 3.365179 2.479444 1.084295 2.243422 3.160904 9 N 1.468514 2.493541 4.041077 4.456389 3.145063 10 H 2.058795 2.506712 4.065599 4.183972 2.718878 11 H 2.057282 3.040511 4.576150 4.945660 3.596806 12 H 1.103660 2.111282 3.131045 4.002738 3.285478 13 H 1.105770 2.110228 3.030362 3.971189 3.336072 6 7 8 9 10 6 H 0.000000 7 H 3.076396 0.000000 8 H 4.242562 2.883704 0.000000 9 N 3.264162 5.492112 4.748656 0.000000 10 H 2.568144 5.136448 4.926707 1.018940 0.000000 11 H 3.601777 5.959102 5.284313 1.018000 1.633115 12 H 3.921665 5.060993 3.493865 2.122837 2.891679 13 H 4.022565 5.028918 3.328745 2.117550 2.717767 11 12 13 11 H 0.000000 12 H 2.240993 0.000000 13 H 2.874056 1.743925 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.293747 -0.687981 0.023852 2 6 0 -0.091467 -0.151683 0.028049 3 6 0 -1.506912 -0.874357 -0.024743 4 6 0 -2.102182 0.322915 -0.005108 5 6 0 -0.703888 1.042188 0.040249 6 1 0 -0.389877 2.079333 0.065802 7 1 0 -3.126757 0.676883 -0.016874 8 1 0 -1.842602 -1.904726 -0.061461 9 7 0 2.352712 0.319144 -0.120458 10 1 0 1.963941 1.197423 -0.460636 11 1 0 2.776273 0.519381 0.783326 12 1 0 1.442517 -1.274024 0.947154 13 1 0 1.371736 -1.434771 -0.787904 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6748643 2.3445355 1.9611312 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.6949472522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.43D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 0.007120 0.000537 0.001440 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.336722799 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0098 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 -0.000076170 -0.001275596 0.001457869 2 6 0.001876890 0.000416109 0.003212709 3 6 -0.003025461 0.000572113 0.002936054 4 6 -0.000510179 -0.000473125 -0.003740796 5 6 0.003301279 0.000073135 -0.000996967 6 1 -0.000069818 0.000237894 -0.000732233 7 1 0.000528756 -0.000108791 0.000202081 8 1 -0.000414329 0.000190133 -0.000228311 9 7 -0.000319892 0.003994787 -0.002549516 10 1 0.001772698 -0.001524577 -0.001170679 11 1 0.000077565 -0.001014592 0.002182846 12 1 -0.002043929 -0.001033649 -0.001498549 13 1 -0.001097411 -0.000053840 0.000925491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994787 RMS 0.001665608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003114594 RMS 0.001036958 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.52D-03 DEPred=-8.83D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 1.4270D+00 1.6372D+00 Trust test= 1.72D+00 RLast= 5.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08684 0.00048 0.00429 0.01103 0.01764 Eigenvalues --- 0.01765 0.01765 0.02415 0.04115 0.04409 Eigenvalues --- 0.06017 0.09900 0.13233 0.14598 0.15929 Eigenvalues --- 0.16000 0.16014 0.16342 0.22379 0.22916 Eigenvalues --- 0.28132 0.29849 0.32416 0.34711 0.34810 Eigenvalues --- 0.34813 0.34827 0.35096 0.35712 0.37051 Eigenvalues --- 0.37229 0.43180 0.55131 RFO step: Lambda=-8.68954105D-02 EMin=-8.68440848D-02 I= 1 Eig= -8.68D-02 Dot1= -1.27D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.27D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.00D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16406680 RMS(Int)= 0.01457570 Iteration 2 RMS(Cart)= 0.02779762 RMS(Int)= 0.00345293 Iteration 3 RMS(Cart)= 0.00082818 RMS(Int)= 0.00341597 Iteration 4 RMS(Cart)= 0.00000505 RMS(Int)= 0.00341597 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00341597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80702 0.00086 0.00000 -0.03232 -0.03232 2.77471 R2 2.77509 -0.00105 0.00000 -0.03070 -0.03070 2.74439 R3 2.08562 -0.00119 0.00000 -0.03665 -0.03665 2.04897 R4 2.08960 -0.00087 0.00000 -0.03579 -0.03579 2.05381 R5 3.00492 -0.00144 0.00000 -0.05282 -0.05257 2.95234 R6 2.53571 -0.00307 0.00000 0.12667 0.12642 2.66213 R7 2.52701 -0.00311 0.00000 0.14977 0.14950 2.67650 R8 2.04902 -0.00038 0.00000 -0.01484 -0.01484 2.03418 R9 2.97272 -0.00185 0.00000 -0.04318 -0.04296 2.92977 R10 2.04858 0.00029 0.00000 0.02876 0.02876 2.07733 R11 2.04835 -0.00006 0.00000 0.02460 0.02460 2.07296 R12 1.92552 -0.00148 0.00000 -0.11393 -0.11393 1.81159 R13 1.92374 -0.00155 0.00000 -0.11846 -0.11846 1.80528 A1 2.00991 0.00121 0.00000 0.27137 0.27347 2.28339 A2 1.89131 0.00091 0.00000 -0.04064 -0.03408 1.85723 A3 1.88776 0.00001 0.00000 -0.04819 -0.04677 1.84098 A4 1.92748 -0.00222 0.00000 -0.14751 -0.14887 1.77862 A5 1.91789 -0.00046 0.00000 -0.09789 -0.10234 1.81555 A6 1.81937 0.00054 0.00000 0.04321 0.03412 1.85349 A7 2.29952 0.00240 0.00000 -0.06358 -0.06319 2.23633 A8 2.41414 -0.00206 0.00000 0.08316 0.08355 2.49769 A9 1.56919 -0.00034 0.00000 -0.01850 -0.02017 1.54903 A10 1.55965 0.00016 0.00000 0.02351 0.02185 1.58150 A11 2.35828 -0.00039 0.00000 -0.11475 -0.11435 2.24392 A12 2.36526 0.00023 0.00000 0.09122 0.09134 2.45660 A13 1.58491 -0.00015 0.00000 -0.03112 -0.03236 1.55255 A14 2.36444 -0.00043 0.00000 -0.06526 -0.06470 2.29974 A15 2.33384 0.00058 0.00000 0.09646 0.09614 2.42998 A16 1.56941 0.00032 0.00000 0.02684 0.02566 1.59507 A17 2.37361 -0.00092 0.00000 -0.11892 -0.11820 2.25541 A18 2.34016 0.00059 0.00000 0.09193 0.09182 2.43198 A19 1.92710 -0.00126 0.00000 -0.09475 -0.09612 1.83098 A20 1.92590 -0.00007 0.00000 -0.00883 -0.01003 1.91587 A21 1.86043 0.00052 0.00000 -0.01546 -0.01861 1.84183 D1 2.98710 0.00049 0.00000 0.08371 0.08434 3.07144 D2 -0.11795 0.00038 0.00000 0.02515 0.02378 -0.09417 D3 -1.12801 -0.00085 0.00000 0.05249 0.05602 -1.07199 D4 2.05013 -0.00095 0.00000 -0.00607 -0.00455 2.04558 D5 0.83442 0.00023 0.00000 0.05891 0.05776 0.89218 D6 -2.27063 0.00013 0.00000 0.00036 -0.00280 -2.27343 D7 -0.28375 -0.00113 0.00000 -0.03361 -0.03646 -0.32020 D8 1.76847 -0.00131 0.00000 -0.11611 -0.11714 1.65133 D9 -2.43270 -0.00147 0.00000 -0.06462 -0.05728 -2.48997 D10 -0.38048 -0.00164 0.00000 -0.14713 -0.13796 -0.51844 D11 1.85286 -0.00060 0.00000 0.02295 0.01572 1.86857 D12 -2.37811 -0.00077 0.00000 -0.05956 -0.06497 -2.44308 D13 -3.12247 0.00028 0.00000 0.04142 0.04067 -3.08180 D14 0.01879 0.00011 0.00000 -0.00515 -0.00238 0.01641 D15 -0.00517 0.00029 0.00000 0.08262 0.07939 0.07422 D16 3.13608 0.00012 0.00000 0.03605 0.03634 -3.11076 D17 3.11873 -0.00011 0.00000 -0.02778 -0.02605 3.09268 D18 -0.01856 -0.00000 0.00000 0.00846 0.00446 -0.01410 D19 0.00440 -0.00025 0.00000 -0.06990 -0.07221 -0.06781 D20 -3.13289 -0.00014 0.00000 -0.03366 -0.04170 3.10859 D21 0.00441 -0.00025 0.00000 -0.07019 -0.07184 -0.06742 D22 -3.13896 -0.00007 0.00000 -0.02138 -0.02988 3.11435 D23 -3.13684 -0.00008 0.00000 -0.02322 -0.01855 3.12780 D24 0.00298 0.00010 0.00000 0.02560 0.02341 0.02639 D25 -0.00523 0.00029 0.00000 0.08353 0.08003 0.07480 D26 3.13220 0.00018 0.00000 0.04761 0.04280 -3.10818 D27 3.13809 0.00012 0.00000 0.03644 0.03241 -3.11269 D28 -0.00767 0.00001 0.00000 0.00051 -0.00482 -0.01249 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.717658 0.001800 NO RMS Displacement 0.185536 0.001200 NO Predicted change in Energy=-1.644240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190130 0.020761 0.047460 2 6 0 0.015616 0.043849 1.501101 3 6 0 1.365581 -0.013808 2.285380 4 6 0 0.666783 -0.029627 3.517234 5 6 0 -0.661111 0.131941 2.733507 6 1 0 -1.735491 0.235788 2.929074 7 1 0 1.017524 -0.090272 4.557288 8 1 0 2.367150 -0.065992 1.894400 9 7 0 -1.411128 -0.006084 -0.738365 10 1 0 -2.090631 -0.297949 -0.128365 11 1 0 -1.655267 0.883516 -0.986619 12 1 0 0.310378 0.898101 -0.346748 13 1 0 0.373088 -0.836571 -0.311654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 C 2.725751 1.562314 0.000000 4 C 3.574377 2.119955 1.416345 0.000000 5 C 2.729292 1.408738 2.080755 1.550367 0.000000 6 H 3.276900 2.267669 3.176994 2.487429 1.096961 7 H 4.670044 3.219020 2.299687 1.099277 2.488649 8 H 3.155693 2.386727 1.076443 2.350779 3.148594 9 N 1.452267 2.655805 4.105266 4.735863 3.554641 10 H 1.935044 2.684821 4.225199 4.578834 3.227792 11 H 1.990048 3.112176 4.542762 5.148829 3.923334 12 H 1.084267 2.056983 2.978780 3.989745 3.319452 13 H 1.086828 2.046706 2.899408 3.924003 3.358659 6 7 8 9 10 6 H 0.000000 7 H 3.215042 0.000000 8 H 4.241850 2.985474 0.000000 9 N 3.689691 5.826611 4.605479 0.000000 10 H 3.123928 5.626643 4.900735 0.958650 0.000000 11 H 3.969715 6.231131 5.038023 0.955312 1.523811 12 H 3.918577 5.052377 3.191009 1.983557 2.691295 13 H 4.012278 4.967782 3.071929 2.013758 2.528561 11 12 13 11 H 0.000000 12 H 2.067221 0.000000 13 H 2.743811 1.736160 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.286288 -0.517788 -0.008113 2 6 0 -0.110879 -0.066759 0.012768 3 6 0 -1.406413 -0.939869 0.022335 4 6 0 -2.209963 0.224612 -0.043437 5 6 0 -0.922922 1.083717 0.051956 6 1 0 -0.628420 2.139545 0.094591 7 1 0 -3.299636 0.360384 -0.094320 8 1 0 -1.492531 -2.012841 0.029085 9 7 0 2.525610 0.234290 -0.094925 10 1 0 2.268746 1.095170 -0.429466 11 1 0 2.869462 0.392906 0.782132 12 1 0 1.436324 -1.092299 0.899114 13 1 0 1.350123 -1.226372 -0.829714 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2936867 2.1473395 1.8371458 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.2786405365 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 6.66D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999852 0.002614 0.001907 -0.016874 Ang= 1.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.302796789 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0096 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 0.022559544 0.003975352 -0.023245120 2 6 -0.051519923 0.013082042 0.072071310 3 6 -0.030764987 -0.008171235 0.058323569 4 6 0.054541390 0.005252258 -0.058925589 5 6 0.000535765 -0.007444071 -0.068051333 6 1 0.010277600 -0.002145193 0.007032966 7 1 -0.008669977 0.001811239 -0.009322512 8 1 0.008100880 -0.001313040 0.006691381 9 7 0.030937122 -0.039121234 0.005542659 10 1 -0.053575579 -0.025217803 0.029794939 11 1 -0.016168077 0.060306895 -0.016664614 12 1 0.019321316 0.005697535 -0.002466424 13 1 0.014424926 -0.006712745 -0.000781232 ------------------------------------------------------------------- Cartesian Forces: Max 0.072071310 RMS 0.030739633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074887405 RMS 0.019949918 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00419 0.01093 0.01767 0.01768 Eigenvalues --- 0.01769 0.02292 0.02743 0.04813 0.05769 Eigenvalues --- 0.10431 0.12263 0.14463 0.15871 0.15963 Eigenvalues --- 0.16001 0.16213 0.19354 0.22864 0.22979 Eigenvalues --- 0.28303 0.30418 0.34697 0.34809 0.34811 Eigenvalues --- 0.34826 0.34880 0.35973 0.37013 0.37224 Eigenvalues --- 0.43123 0.47962 0.59191 RFO step: Lambda=-2.62230353D-03 EMin= 4.84600441D-04 Quartic linear search produced a step of -0.98253. Iteration 1 RMS(Cart)= 0.21837536 RMS(Int)= 0.03505600 Iteration 2 RMS(Cart)= 0.05398932 RMS(Int)= 0.00262472 Iteration 3 RMS(Cart)= 0.00214880 RMS(Int)= 0.00172413 Iteration 4 RMS(Cart)= 0.00000596 RMS(Int)= 0.00172412 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77471 0.00531 0.03175 0.01329 0.04504 2.81975 R2 2.74439 0.02260 0.03017 -0.00972 0.02045 2.76484 R3 2.04897 0.01443 0.03601 -0.00737 0.02864 2.07761 R4 2.05381 0.01303 0.03517 -0.00475 0.03042 2.08423 R5 2.95234 0.01023 0.05165 0.00213 0.05386 3.00621 R6 2.66213 -0.06589 -0.12421 -0.00234 -0.12652 2.53561 R7 2.67650 -0.07489 -0.14689 -0.00228 -0.14923 2.52727 R8 2.03418 0.00517 0.01458 -0.00075 0.01383 2.04801 R9 2.92977 0.00789 0.04220 -0.00223 0.03992 2.96969 R10 2.07733 -0.01169 -0.02825 0.00118 -0.02707 2.05026 R11 2.07296 -0.00902 -0.02417 -0.00036 -0.02454 2.04842 R12 1.81159 0.06461 0.11194 -0.00378 0.10816 1.91975 R13 1.80528 0.06462 0.11639 -0.00422 0.11217 1.91745 A1 2.28339 -0.04870 -0.26870 0.00399 -0.26527 2.01812 A2 1.85723 0.00648 0.03348 0.02046 0.04894 1.90617 A3 1.84098 0.00943 0.04596 0.01406 0.06064 1.90162 A4 1.77862 0.02451 0.14627 -0.04412 0.10229 1.88090 A5 1.81555 0.02097 0.10055 -0.00122 0.10308 1.91863 A6 1.85349 -0.00889 -0.03353 0.00722 -0.02463 1.82886 A7 2.23633 0.00020 0.06208 0.03254 0.09382 2.33015 A8 2.49769 -0.00482 -0.08209 -0.03104 -0.11307 2.38462 A9 1.54903 0.00464 0.01981 -0.00095 0.01766 1.56668 A10 1.58150 -0.00539 -0.02147 0.00092 -0.02138 1.56012 A11 2.24392 0.01215 0.11235 0.01012 0.12248 2.36640 A12 2.45660 -0.00663 -0.08974 -0.01036 -0.10000 2.35660 A13 1.55255 0.00876 0.03180 0.00064 0.03142 1.58397 A14 2.29974 0.00108 0.06357 0.00591 0.06961 2.36935 A15 2.42998 -0.00976 -0.09446 -0.00597 -0.10023 2.32975 A16 1.59507 -0.00749 -0.02521 0.00264 -0.02336 1.57171 A17 2.25541 0.01279 0.11613 0.00252 0.11892 2.37433 A18 2.43198 -0.00522 -0.09022 -0.00490 -0.09484 2.33714 A19 1.83098 0.02233 0.09444 -0.00821 0.08598 1.91695 A20 1.91587 -0.00211 0.00986 0.00434 0.01395 1.92981 A21 1.84183 -0.00367 0.01828 0.01893 0.03671 1.87853 D1 3.07144 -0.00234 -0.08287 -0.13746 -0.22012 2.85133 D2 -0.09417 0.00012 -0.02337 -0.08871 -0.11271 -0.20688 D3 -1.07199 0.00081 -0.05504 -0.17961 -0.23559 -1.30759 D4 2.04558 0.00327 0.00447 -0.13086 -0.12819 1.91739 D5 0.89218 -0.00236 -0.05675 -0.15675 -0.21149 0.68070 D6 -2.27343 0.00010 0.00275 -0.10800 -0.10408 -2.37751 D7 -0.32020 -0.00435 0.03582 -0.34070 -0.30301 -0.62322 D8 1.65133 0.00172 0.11509 -0.32114 -0.20391 1.44742 D9 -2.48997 -0.00253 0.05627 -0.32367 -0.27098 -2.76096 D10 -0.51844 0.00355 0.13555 -0.30411 -0.17188 -0.69032 D11 1.86857 -0.00803 -0.01544 -0.31589 -0.33002 1.53855 D12 -2.44308 -0.00196 0.06383 -0.29633 -0.23092 -2.67400 D13 -3.08180 -0.00143 -0.03996 0.00469 -0.03133 -3.11313 D14 0.01641 0.00052 0.00234 0.01704 0.02374 0.04015 D15 0.07422 -0.00281 -0.07800 -0.02398 -0.10298 -0.02876 D16 -3.11076 -0.00087 -0.03571 -0.01163 -0.04791 3.12452 D17 3.09268 0.00272 0.02559 -0.01693 0.01294 3.10563 D18 -0.01410 0.00108 -0.00438 -0.02311 -0.02565 -0.03975 D19 -0.06781 0.00466 0.07094 0.02191 0.09229 0.02448 D20 3.10859 0.00302 0.04097 0.01573 0.05369 -3.12090 D21 -0.06742 0.00441 0.07058 0.02179 0.09198 0.02456 D22 3.11435 0.00301 0.02935 0.00925 0.03572 -3.13311 D23 3.12780 0.00105 0.01822 0.00540 0.02678 -3.12860 D24 0.02639 -0.00035 -0.02300 -0.00714 -0.02948 -0.00309 D25 0.07480 -0.00279 -0.07863 -0.02406 -0.10392 -0.02912 D26 -3.10818 -0.00016 -0.04205 -0.01639 -0.05889 3.11612 D27 -3.11269 -0.00062 -0.03184 -0.00917 -0.04256 3.12794 D28 -0.01249 0.00201 0.00474 -0.00150 0.00248 -0.01001 Item Value Threshold Converged? Maximum Force 0.074887 0.000450 NO RMS Force 0.019950 0.000300 NO Maximum Displacement 0.903510 0.001800 NO RMS Displacement 0.252241 0.001200 NO Predicted change in Energy=-1.907452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082475 0.096359 -0.076213 2 6 0 0.122702 0.094823 1.401760 3 6 0 1.390752 -0.147909 2.331183 4 6 0 0.613462 0.008770 3.408144 5 6 0 -0.648431 0.211056 2.493656 6 1 0 -1.701020 0.378376 2.691303 7 1 0 0.761716 -0.008441 4.482780 8 1 0 2.443869 -0.344946 2.167909 9 7 0 -1.472010 -0.007488 -0.522350 10 1 0 -1.990889 -0.615259 0.104868 11 1 0 -1.919873 0.902889 -0.508502 12 1 0 0.337429 1.020360 -0.498861 13 1 0 0.517131 -0.714940 -0.521984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492147 0.000000 3 C 2.832953 1.590817 0.000000 4 C 3.554257 2.067324 1.337375 0.000000 5 C 2.633949 1.341787 2.076902 1.571491 0.000000 6 H 3.218442 2.251508 3.156853 2.450979 1.083976 7 H 4.637678 3.148283 2.245997 1.084950 2.448123 8 H 3.407822 2.483586 1.083761 2.239127 3.158730 9 N 1.463089 2.501154 4.044475 4.449522 3.134061 10 H 2.044806 2.579421 4.075585 4.252492 2.862044 11 H 2.052656 2.911045 4.486450 4.749458 3.332889 12 H 1.099422 2.124872 3.237822 4.045268 3.253006 13 H 1.102926 2.124166 3.037319 3.997367 3.363048 6 7 8 9 10 6 H 0.000000 7 H 3.069867 0.000000 8 H 4.239959 2.881233 0.000000 9 N 3.244827 5.480954 4.762928 0.000000 10 H 2.785854 5.206839 4.898601 1.015886 0.000000 11 H 3.249887 5.738845 5.269015 1.014672 1.638914 12 H 3.839865 5.104428 3.662350 2.081127 2.908745 13 H 4.054720 5.060299 3.329376 2.111201 2.587092 11 12 13 11 H 0.000000 12 H 2.260377 0.000000 13 H 2.925156 1.744732 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.304391 -0.688011 0.086659 2 6 0 -0.095251 -0.171183 0.066837 3 6 0 -1.518593 -0.868928 -0.067140 4 6 0 -2.097505 0.335788 -0.021407 5 6 0 -0.691270 1.030949 0.072601 6 1 0 -0.364985 2.063383 0.123810 7 1 0 -3.115161 0.710705 -0.051918 8 1 0 -1.876190 -1.888732 -0.148762 9 7 0 2.350081 0.307656 -0.149583 10 1 0 2.026191 0.994092 -0.824806 11 1 0 2.572369 0.801645 0.708392 12 1 0 1.502719 -1.158256 1.060447 13 1 0 1.393862 -1.508109 -0.645379 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6258619 2.3410099 1.9685377 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.7268163664 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.49D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999872 0.015964 0.001059 0.000359 Ang= 1.83 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999799 0.009468 -0.001844 0.017555 Ang= 2.30 deg. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.338717807 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0098 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 0.000460757 0.001421288 0.001930002 2 6 -0.001625956 -0.003335054 0.001323453 3 6 -0.001853604 0.003579208 0.004198164 4 6 -0.000759677 -0.002338394 -0.003144273 5 6 0.003235177 0.001625885 -0.000050694 6 1 -0.000031567 0.000206783 -0.001268530 7 1 0.000922485 -0.000428160 -0.000504528 8 1 0.000006875 0.000519895 -0.001041441 9 7 0.002100237 -0.000437984 -0.004393621 10 1 -0.001182405 -0.000953274 0.000774239 11 1 -0.001308022 0.000897386 0.002935579 12 1 0.001534953 -0.000038885 -0.001614393 13 1 -0.001499251 -0.000718694 0.000856044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004393621 RMS 0.001861174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003344885 RMS 0.000988828 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 DE= -2.00D-03 DEPred=-1.91D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-01 DXNew= 2.4000D+00 2.5618D+00 Trust test= 1.05D+00 RLast= 8.54D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00326 0.01089 0.01764 0.01765 Eigenvalues --- 0.01773 0.02270 0.03966 0.04543 0.05914 Eigenvalues --- 0.09769 0.10707 0.13373 0.15749 0.15985 Eigenvalues --- 0.16014 0.16178 0.19299 0.21664 0.22943 Eigenvalues --- 0.28264 0.30408 0.34573 0.34810 0.34826 Eigenvalues --- 0.34850 0.34954 0.35696 0.37042 0.37224 Eigenvalues --- 0.41977 0.48139 0.58114 RFO step: Lambda=-1.55282242D-03 EMin= 1.58525224D-03 Quartic linear search produced a step of 0.25777. Iteration 1 RMS(Cart)= 0.06247346 RMS(Int)= 0.00947102 Iteration 2 RMS(Cart)= 0.00941480 RMS(Int)= 0.00020063 Iteration 3 RMS(Cart)= 0.00014596 RMS(Int)= 0.00013842 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81975 -0.00050 0.00328 0.00614 0.00942 2.82917 R2 2.76484 0.00061 -0.00264 -0.00373 -0.00638 2.75846 R3 2.07761 0.00117 -0.00206 -0.00214 -0.00421 2.07340 R4 2.08423 -0.00063 -0.00139 -0.00608 -0.00746 2.07676 R5 3.00621 -0.00088 0.00033 -0.00439 -0.00408 3.00213 R6 2.53561 -0.00275 -0.00003 -0.00557 -0.00558 2.53003 R7 2.52727 -0.00334 0.00007 -0.00665 -0.00660 2.52068 R8 2.04801 0.00007 -0.00026 -0.00068 -0.00094 2.04707 R9 2.96969 -0.00097 -0.00078 -0.00700 -0.00775 2.96193 R10 2.05026 -0.00037 0.00043 0.00035 0.00078 2.05104 R11 2.04842 -0.00017 0.00002 -0.00014 -0.00012 2.04830 R12 1.91975 0.00165 -0.00149 0.00024 -0.00125 1.91850 R13 1.91745 0.00142 -0.00162 -0.00087 -0.00249 1.91496 A1 2.01812 -0.00021 0.00211 0.00447 0.00662 2.02474 A2 1.90617 0.00036 0.00383 0.01526 0.01904 1.92522 A3 1.90162 0.00023 0.00357 0.00298 0.00648 1.90810 A4 1.88090 0.00032 -0.01201 -0.02012 -0.03216 1.84874 A5 1.91863 -0.00060 0.00019 -0.00959 -0.00951 1.90913 A6 1.82886 -0.00008 0.00245 0.00741 0.00944 1.83830 A7 2.33015 0.00058 0.00790 0.02021 0.02818 2.35834 A8 2.38462 -0.00028 -0.00761 -0.01716 -0.02473 2.35989 A9 1.56668 -0.00027 -0.00065 -0.00179 -0.00278 1.56390 A10 1.56012 0.00025 0.00012 0.00183 0.00160 1.56172 A11 2.36640 -0.00119 0.00210 -0.00361 -0.00142 2.36498 A12 2.35660 0.00095 -0.00223 0.00202 -0.00013 2.35647 A13 1.58397 -0.00002 -0.00024 -0.00037 -0.00097 1.58300 A14 2.36935 -0.00105 0.00127 -0.00521 -0.00392 2.36543 A15 2.32975 0.00108 -0.00105 0.00601 0.00498 2.33472 A16 1.57171 0.00011 0.00059 0.00255 0.00276 1.57447 A17 2.37433 -0.00134 0.00019 -0.00975 -0.00960 2.36473 A18 2.33714 0.00124 -0.00078 0.00732 0.00648 2.34361 A19 1.91695 0.00038 -0.00261 -0.00715 -0.00980 1.90716 A20 1.92981 -0.00086 0.00101 -0.00837 -0.00740 1.92241 A21 1.87853 -0.00084 0.00467 -0.00297 0.00163 1.88016 D1 2.85133 0.00059 -0.03500 0.10843 0.07349 2.92482 D2 -0.20688 -0.00031 -0.02292 0.07811 0.05520 -0.15168 D3 -1.30759 0.00114 -0.04629 0.09702 0.05065 -1.25694 D4 1.91739 0.00024 -0.03422 0.06670 0.03236 1.94976 D5 0.68070 0.00136 -0.03963 0.11548 0.07593 0.75663 D6 -2.37751 0.00045 -0.02755 0.08516 0.05765 -2.31986 D7 -0.62322 0.00006 -0.08751 -0.13343 -0.22094 -0.84416 D8 1.44742 -0.00127 -0.08276 -0.14670 -0.22943 1.21799 D9 -2.76096 -0.00051 -0.08462 -0.14083 -0.22536 -2.98632 D10 -0.69032 -0.00184 -0.07987 -0.15411 -0.23385 -0.92417 D11 1.53855 -0.00028 -0.08102 -0.13390 -0.21505 1.32350 D12 -2.67400 -0.00161 -0.07627 -0.14718 -0.22354 -2.89754 D13 -3.11313 0.00083 0.00241 0.02543 0.02771 -3.08542 D14 0.04015 0.00003 0.00551 0.00433 0.00973 0.04989 D15 -0.02876 0.00144 -0.00608 0.04517 0.03909 0.01033 D16 3.12452 0.00063 -0.00298 0.02408 0.02112 -3.13755 D17 3.10563 -0.00056 -0.00338 -0.01533 -0.01874 3.08688 D18 -0.03975 0.00037 -0.00546 0.01823 0.01249 -0.02726 D19 0.02448 -0.00125 0.00518 -0.03844 -0.03327 -0.00879 D20 -3.12090 -0.00032 0.00309 -0.00488 -0.00203 -3.12293 D21 0.02456 -0.00124 0.00519 -0.03857 -0.03339 -0.00882 D22 -3.13311 -0.00037 0.00151 -0.00994 -0.00863 3.14145 D23 -3.12860 -0.00047 0.00212 -0.01774 -0.01557 3.13901 D24 -0.00309 0.00040 -0.00156 0.01088 0.00919 0.00609 D25 -0.02912 0.00145 -0.00616 0.04570 0.03959 0.01047 D26 3.11612 0.00057 -0.00415 0.01343 0.00906 3.12518 D27 3.12794 0.00065 -0.00262 0.01835 0.01571 -3.13954 D28 -0.01001 -0.00024 -0.00060 -0.01392 -0.01482 -0.02483 Item Value Threshold Converged? Maximum Force 0.003345 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.365716 0.001800 NO RMS Displacement 0.067529 0.001200 NO Predicted change in Energy=-1.231730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082034 0.079493 -0.084448 2 6 0 0.143593 0.093017 1.395523 3 6 0 1.399981 -0.117594 2.344716 4 6 0 0.602646 0.004947 3.407019 5 6 0 -0.637541 0.226823 2.474598 6 1 0 -1.694787 0.391336 2.647892 7 1 0 0.736876 -0.024180 4.483657 8 1 0 2.458678 -0.293579 2.197572 9 7 0 -1.475146 0.049426 -0.519309 10 1 0 -1.970566 -0.673594 -0.006976 11 1 0 -1.923740 0.934805 -0.314974 12 1 0 0.357840 0.973005 -0.544866 13 1 0 0.456562 -0.770251 -0.526712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497133 0.000000 3 C 2.852376 1.588658 0.000000 4 C 3.558748 2.065091 1.333884 0.000000 5 C 2.622787 1.338834 2.070504 1.567387 0.000000 6 H 3.188087 2.244340 3.150954 2.450259 1.083911 7 H 4.642084 3.146790 2.241317 1.085364 2.447109 8 H 3.435407 2.480395 1.083265 2.235338 3.151847 9 N 1.459715 2.507748 4.061637 4.442438 3.113926 10 H 2.034624 2.650352 4.147310 4.328649 2.957349 11 H 2.043668 2.812165 4.385044 4.593527 3.152341 12 H 1.097196 2.141353 3.259624 4.076084 3.265691 13 H 1.098976 2.130298 3.092103 4.012046 3.346503 6 7 8 9 10 6 H 0.000000 7 H 3.075007 0.000000 8 H 4.233577 2.874607 0.000000 9 N 3.193166 5.470661 4.793128 0.000000 10 H 2.873752 5.283726 4.962122 1.015227 0.000000 11 H 3.020985 5.570043 5.198789 1.013353 1.638293 12 H 3.839963 5.140437 3.679501 2.052679 2.902084 13 H 4.006956 5.073361 3.414294 2.098434 2.484034 11 12 13 11 H 0.000000 12 H 2.293451 0.000000 13 H 2.935624 1.746144 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.308666 -0.694511 0.063389 2 6 0 -0.100679 -0.189411 0.058087 3 6 0 -1.536967 -0.861236 -0.039711 4 6 0 -2.091206 0.352050 -0.037944 5 6 0 -0.677055 1.018920 0.072346 6 1 0 -0.324462 2.043062 0.113252 7 1 0 -3.103341 0.741271 -0.083829 8 1 0 -1.913574 -1.875548 -0.092625 9 7 0 2.350506 0.313389 -0.108296 10 1 0 2.114821 0.908003 -0.896695 11 1 0 2.406755 0.901017 0.715363 12 1 0 1.529513 -1.196960 1.013446 13 1 0 1.420192 -1.469442 -0.707838 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6946244 2.3419079 1.9697848 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9631641308 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.36D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.001478 0.001341 0.001474 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.339770139 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0096 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 0.000810990 0.003863478 0.002083442 2 6 -0.003024106 0.000466297 -0.003182542 3 6 0.001393749 -0.000669547 0.001044378 4 6 -0.000584699 0.001628631 0.000948805 5 6 -0.000913168 -0.001359571 0.001261670 6 1 -0.000088750 -0.000194994 -0.000617684 7 1 0.000660156 -0.000085235 -0.000767445 8 1 0.000311986 -0.000024644 -0.001054822 9 7 0.002062123 -0.004241480 -0.004155572 10 1 -0.003180379 -0.000720560 0.001625099 11 1 -0.002290053 0.001964692 0.003170064 12 1 0.005025232 0.000794896 -0.000094945 13 1 -0.000183080 -0.001421963 -0.000260447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025232 RMS 0.001985160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004124228 RMS 0.001346744 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.05D-03 DEPred=-1.23D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 4.0363D+00 1.7394D+00 Trust test= 8.54D-01 RLast= 5.80D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00284 0.01049 0.01763 0.01765 Eigenvalues --- 0.01774 0.03003 0.03949 0.04218 0.05941 Eigenvalues --- 0.10152 0.10563 0.13985 0.15895 0.15978 Eigenvalues --- 0.16009 0.16339 0.19095 0.22608 0.22940 Eigenvalues --- 0.28610 0.30668 0.34772 0.34803 0.34812 Eigenvalues --- 0.34827 0.34981 0.35674 0.37027 0.37237 Eigenvalues --- 0.42418 0.48887 0.57222 RFO step: Lambda=-1.20187882D-03 EMin= 1.85565834D-03 Quartic linear search produced a step of 0.08581. Iteration 1 RMS(Cart)= 0.06055542 RMS(Int)= 0.00247781 Iteration 2 RMS(Cart)= 0.00254594 RMS(Int)= 0.00010453 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00010430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 -0.00268 0.00081 -0.00647 -0.00566 2.82351 R2 2.75846 0.00312 -0.00055 0.00638 0.00584 2.76430 R3 2.07340 0.00270 -0.00036 0.00429 0.00393 2.07733 R4 2.07676 0.00111 -0.00064 -0.00100 -0.00164 2.07513 R5 3.00213 0.00051 -0.00035 -0.00367 -0.00402 2.99811 R6 2.53003 0.00071 -0.00048 0.00391 0.00341 2.53344 R7 2.52068 0.00050 -0.00057 0.00377 0.00322 2.52390 R8 2.04707 0.00045 -0.00008 0.00029 0.00021 2.04728 R9 2.96193 0.00088 -0.00067 -0.00360 -0.00427 2.95767 R10 2.05104 -0.00068 0.00007 -0.00042 -0.00036 2.05068 R11 2.04830 -0.00004 -0.00001 0.00070 0.00069 2.04899 R12 1.91850 0.00289 -0.00011 0.00171 0.00160 1.92010 R13 1.91496 0.00337 -0.00021 0.00248 0.00227 1.91723 A1 2.02474 -0.00209 0.00057 0.00138 0.00182 2.02656 A2 1.92522 -0.00154 0.00163 0.00023 0.00172 1.92693 A3 1.90810 0.00085 0.00056 -0.00596 -0.00550 1.90260 A4 1.84874 0.00412 -0.00276 0.02393 0.02113 1.86987 A5 1.90913 -0.00035 -0.00082 -0.01707 -0.01790 1.89122 A6 1.83830 -0.00084 0.00081 -0.00220 -0.00131 1.83698 A7 2.35834 -0.00213 0.00242 -0.00114 0.00135 2.35969 A8 2.35989 0.00184 -0.00212 0.00134 -0.00071 2.35918 A9 1.56390 0.00029 -0.00024 -0.00044 -0.00084 1.56306 A10 1.56172 -0.00013 0.00014 0.00077 0.00068 1.56240 A11 2.36498 -0.00096 -0.00012 -0.01021 -0.01037 2.35461 A12 2.35647 0.00110 -0.00001 0.00961 0.00955 2.36602 A13 1.58300 0.00021 -0.00008 -0.00045 -0.00071 1.58229 A14 2.36543 -0.00088 -0.00034 -0.00903 -0.00935 2.35608 A15 2.33472 0.00067 0.00043 0.00963 0.01007 2.34479 A16 1.57447 -0.00036 0.00024 0.00067 0.00070 1.57517 A17 2.36473 -0.00045 -0.00082 -0.01038 -0.01117 2.35356 A18 2.34361 0.00082 0.00056 0.01016 0.01075 2.35437 A19 1.90716 0.00232 -0.00084 0.00026 -0.00069 1.90647 A20 1.92241 -0.00086 -0.00064 -0.01390 -0.01465 1.90777 A21 1.88016 -0.00194 0.00014 -0.02371 -0.02380 1.85636 D1 2.92482 -0.00081 0.00631 0.08492 0.09120 3.01602 D2 -0.15168 -0.00083 0.00474 0.09232 0.09710 -0.05458 D3 -1.25694 0.00194 0.00435 0.11774 0.12205 -1.13489 D4 1.94976 0.00192 0.00278 0.12514 0.12795 2.07770 D5 0.75663 0.00055 0.00652 0.11178 0.11827 0.87490 D6 -2.31986 0.00052 0.00495 0.11918 0.12417 -2.19570 D7 -0.84416 0.00051 -0.01896 -0.07980 -0.09880 -0.94296 D8 1.21799 -0.00097 -0.01969 -0.11679 -0.13639 1.08160 D9 -2.98632 0.00071 -0.01934 -0.09926 -0.11876 -3.10508 D10 -0.92417 -0.00076 -0.02007 -0.13625 -0.15635 -1.08052 D11 1.32350 -0.00023 -0.01845 -0.10093 -0.11938 1.20412 D12 -2.89754 -0.00171 -0.01918 -0.13792 -0.15697 -3.05451 D13 -3.08542 -0.00075 0.00238 -0.02626 -0.02382 -3.10923 D14 0.04989 -0.00020 0.00084 -0.00033 0.00037 0.05026 D15 0.01033 -0.00065 0.00335 -0.03141 -0.02801 -0.01768 D16 -3.13755 -0.00010 0.00181 -0.00547 -0.00381 -3.14137 D17 3.08688 0.00047 -0.00161 0.02144 0.01978 3.10667 D18 -0.02726 0.00003 0.00107 0.00416 0.00536 -0.02190 D19 -0.00879 0.00055 -0.00285 0.02670 0.02387 0.01508 D20 -3.12293 0.00011 -0.00017 0.00942 0.00945 -3.11348 D21 -0.00882 0.00055 -0.00286 0.02680 0.02396 0.01514 D22 3.14145 0.00018 -0.00074 0.00882 0.00835 -3.13339 D23 3.13901 0.00002 -0.00134 0.00122 -0.00038 3.13862 D24 0.00609 -0.00035 0.00079 -0.01677 -0.01600 -0.00991 D25 0.01047 -0.00066 0.00340 -0.03183 -0.02839 -0.01792 D26 3.12518 -0.00026 0.00078 -0.01546 -0.01454 3.11064 D27 -3.13954 -0.00030 0.00135 -0.01454 -0.01311 3.13053 D28 -0.02483 0.00009 -0.00127 0.00183 0.00074 -0.02409 Item Value Threshold Converged? Maximum Force 0.004124 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.196709 0.001800 NO RMS Displacement 0.060294 0.001200 NO Predicted change in Energy=-7.174652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080394 0.066186 -0.084167 2 6 0 0.141941 0.079959 1.393270 3 6 0 1.400393 -0.091898 2.343980 4 6 0 0.600242 0.029761 3.406409 5 6 0 -0.647292 0.176259 2.472691 6 1 0 -1.713300 0.293432 2.632543 7 1 0 0.746337 0.023340 4.481685 8 1 0 2.463517 -0.230335 2.188068 9 7 0 -1.474190 0.110377 -0.525955 10 1 0 -1.991146 -0.641196 -0.078407 11 1 0 -1.898651 0.976335 -0.210880 12 1 0 0.436389 0.913155 -0.557433 13 1 0 0.388514 -0.831723 -0.508113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494136 0.000000 3 C 2.848441 1.586532 0.000000 4 C 3.556503 2.065257 1.335589 0.000000 5 C 2.621261 1.340638 2.069175 1.565130 0.000000 6 H 3.177819 2.241269 3.150687 2.453746 1.084276 7 H 4.640294 3.147508 2.238494 1.085175 2.449825 8 H 3.423808 2.473398 1.083377 2.241382 3.150152 9 N 1.462804 2.509229 4.067022 4.446712 3.111266 10 H 2.037497 2.689974 4.203835 4.394248 2.997045 11 H 2.037274 2.746052 4.307217 4.497249 3.067177 12 H 1.099273 2.141532 3.218328 4.064391 3.301368 13 H 1.098110 2.123022 3.115393 4.013784 3.312720 6 7 8 9 10 6 H 0.000000 7 H 3.089028 0.000000 8 H 4.232928 2.876410 0.000000 9 N 3.172821 5.478574 4.794532 0.000000 10 H 2.880968 5.360025 5.014952 1.016073 0.000000 11 H 2.930147 5.470313 5.122451 1.014555 1.625579 12 H 3.896301 5.126456 3.599249 2.072620 2.922054 13 H 3.943008 5.075161 3.454953 2.087471 2.425640 11 12 13 11 H 0.000000 12 H 2.361462 0.000000 13 H 2.930621 1.746231 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.305096 -0.699143 0.034321 2 6 0 -0.100305 -0.191912 0.037402 3 6 0 -1.538142 -0.859239 -0.028789 4 6 0 -2.090814 0.356512 -0.011460 5 6 0 -0.673814 1.019842 0.030219 6 1 0 -0.306203 2.039879 0.036564 7 1 0 -3.106675 0.737808 -0.027149 8 1 0 -1.908450 -1.876981 -0.056661 9 7 0 2.355528 0.315278 -0.051344 10 1 0 2.185489 0.905648 -0.860636 11 1 0 2.303510 0.921414 0.760577 12 1 0 1.500523 -1.292147 0.939062 13 1 0 1.430992 -1.398931 -0.802513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7176734 2.3456526 1.9688891 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.0077174433 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.37D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004196 0.001432 0.000457 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.340488549 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 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 0.000384103 0.000952307 0.000969496 2 6 -0.005321174 -0.001370490 -0.000198026 3 6 0.001272873 0.002061808 0.001572330 4 6 0.002211753 -0.001742057 -0.000074093 5 6 -0.000960565 0.001376325 -0.002140351 6 1 0.000362315 0.000215705 0.000346223 7 1 -0.000171919 -0.000110399 -0.000574158 8 1 0.000304046 0.000101238 -0.000113875 9 7 0.002162366 -0.001440855 -0.002355845 10 1 -0.001751594 -0.001686007 0.001449238 11 1 -0.002000000 0.002805197 0.001796185 12 1 0.002456299 0.000175219 0.000413216 13 1 0.001051497 -0.001337991 -0.001090339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321174 RMS 0.001620485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003788979 RMS 0.001070537 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.18D-04 DEPred=-7.17D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 4.0363D+00 1.3115D+00 Trust test= 1.00D+00 RLast= 4.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00267 0.01005 0.01763 0.01765 Eigenvalues --- 0.01773 0.02992 0.03973 0.04810 0.05897 Eigenvalues --- 0.09618 0.10576 0.12909 0.15839 0.15991 Eigenvalues --- 0.16010 0.16488 0.18911 0.21699 0.22944 Eigenvalues --- 0.28034 0.30562 0.34432 0.34810 0.34826 Eigenvalues --- 0.34845 0.34986 0.35684 0.37021 0.37247 Eigenvalues --- 0.42155 0.45896 0.58004 RFO step: Lambda=-5.97964874D-04 EMin= 2.48163451D-03 Quartic linear search produced a step of 0.20981. Iteration 1 RMS(Cart)= 0.04319207 RMS(Int)= 0.00094275 Iteration 2 RMS(Cart)= 0.00109875 RMS(Int)= 0.00011891 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00011891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82351 -0.00151 -0.00119 -0.00908 -0.01027 2.81324 R2 2.76430 0.00124 0.00122 0.00579 0.00702 2.77132 R3 2.07733 0.00111 0.00082 0.00457 0.00540 2.08272 R4 2.07513 0.00196 -0.00034 0.00626 0.00591 2.08104 R5 2.99811 0.00148 -0.00084 0.00180 0.00099 2.99910 R6 2.53344 -0.00132 0.00072 -0.00257 -0.00183 2.53161 R7 2.52390 -0.00153 0.00068 -0.00292 -0.00227 2.52163 R8 2.04728 0.00030 0.00004 0.00072 0.00077 2.04805 R9 2.95767 0.00183 -0.00089 0.00335 0.00242 2.96009 R10 2.05068 -0.00059 -0.00007 -0.00166 -0.00173 2.04895 R11 2.04899 -0.00028 0.00014 -0.00051 -0.00036 2.04862 R12 1.92010 0.00278 0.00034 0.00602 0.00635 1.92645 R13 1.91723 0.00379 0.00048 0.00969 0.01016 1.92740 A1 2.02656 -0.00200 0.00038 -0.01057 -0.01022 2.01634 A2 1.92693 -0.00094 0.00036 -0.01220 -0.01185 1.91509 A3 1.90260 0.00096 -0.00115 0.00332 0.00208 1.90468 A4 1.86987 0.00233 0.00443 0.02879 0.03325 1.90312 A5 1.89122 0.00049 -0.00376 -0.00151 -0.00530 1.88592 A6 1.83698 -0.00072 -0.00028 -0.00744 -0.00772 1.82926 A7 2.35969 -0.00238 0.00028 -0.01051 -0.01042 2.34928 A8 2.35918 0.00195 -0.00015 0.00996 0.00965 2.36883 A9 1.56306 0.00045 -0.00018 0.00238 0.00192 1.56498 A10 1.56240 -0.00032 0.00014 -0.00127 -0.00129 1.56110 A11 2.35461 0.00009 -0.00218 -0.00222 -0.00437 2.35024 A12 2.36602 0.00024 0.00200 0.00376 0.00579 2.37181 A13 1.58229 0.00040 -0.00015 0.00194 0.00154 1.58383 A14 2.35608 -0.00012 -0.00196 -0.00230 -0.00425 2.35183 A15 2.34479 -0.00028 0.00211 0.00052 0.00265 2.34744 A16 1.57517 -0.00051 0.00015 -0.00199 -0.00200 1.57316 A17 2.35356 0.00066 -0.00234 0.00172 -0.00060 2.35296 A18 2.35437 -0.00015 0.00226 0.00007 0.00236 2.35673 A19 1.90647 0.00027 -0.00014 -0.00137 -0.00159 1.90488 A20 1.90777 0.00013 -0.00307 -0.00508 -0.00823 1.89953 A21 1.85636 -0.00058 -0.00499 -0.01571 -0.02087 1.83549 D1 3.01602 0.00031 0.01913 0.07513 0.09426 3.11027 D2 -0.05458 -0.00034 0.02037 0.02318 0.04358 -0.01100 D3 -1.13489 0.00117 0.02561 0.09594 0.12151 -1.01338 D4 2.07770 0.00052 0.02684 0.04399 0.07083 2.14854 D5 0.87490 0.00033 0.02481 0.08212 0.10692 0.98182 D6 -2.19570 -0.00032 0.02605 0.03017 0.05625 -2.13945 D7 -0.94296 -0.00022 -0.02073 0.01703 -0.00378 -0.94673 D8 1.08160 -0.00068 -0.02862 -0.00539 -0.03399 1.04761 D9 -3.10508 0.00057 -0.02492 0.01752 -0.00746 -3.11253 D10 -1.08052 0.00010 -0.03280 -0.00491 -0.03767 -1.11819 D11 1.20412 0.00002 -0.02505 0.01266 -0.01240 1.19172 D12 -3.05451 -0.00045 -0.03293 -0.00976 -0.04261 -3.09712 D13 -3.10923 0.00030 -0.00500 -0.00239 -0.00702 -3.11625 D14 0.05026 -0.00018 0.00008 -0.01723 -0.01687 0.03339 D15 -0.01768 0.00086 -0.00588 0.03470 0.02883 0.01116 D16 -3.14137 0.00038 -0.00080 0.01985 0.01898 -3.12239 D17 3.10667 -0.00041 0.00415 0.00639 0.01095 3.11762 D18 -0.02190 0.00010 0.00112 0.02209 0.02351 0.00161 D19 0.01508 -0.00075 0.00501 -0.02964 -0.02459 -0.00950 D20 -3.11348 -0.00024 0.00198 -0.01394 -0.01203 -3.12551 D21 0.01514 -0.00076 0.00503 -0.02975 -0.02468 -0.00954 D22 -3.13339 -0.00023 0.00175 -0.00618 -0.00444 -3.13783 D23 3.13862 -0.00027 -0.00008 -0.01485 -0.01480 3.12382 D24 -0.00991 0.00026 -0.00336 0.00872 0.00544 -0.00446 D25 -0.01792 0.00088 -0.00596 0.03518 0.02922 0.01130 D26 3.11064 0.00037 -0.00305 0.01949 0.01657 3.12721 D27 3.13053 0.00036 -0.00275 0.01189 0.00911 3.13965 D28 -0.02409 -0.00015 0.00015 -0.00379 -0.00353 -0.02763 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.167585 0.001800 NO RMS Displacement 0.043431 0.001200 NO Predicted change in Energy=-3.339014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077744 0.044999 -0.084267 2 6 0 0.130560 0.058476 1.389728 3 6 0 1.399124 -0.051757 2.337010 4 6 0 0.595854 0.023859 3.399850 5 6 0 -0.657923 0.147830 2.469090 6 1 0 -1.726089 0.240191 2.629493 7 1 0 0.747633 0.016941 4.473412 8 1 0 2.466673 -0.141653 2.173183 9 7 0 -1.472913 0.138919 -0.526259 10 1 0 -2.016630 -0.596107 -0.075307 11 1 0 -1.869233 1.013378 -0.181994 12 1 0 0.502316 0.858556 -0.549393 13 1 0 0.350733 -0.879982 -0.500855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488702 0.000000 3 C 2.837796 1.587056 0.000000 4 C 3.548698 2.063562 1.334388 0.000000 5 C 2.620461 1.339669 2.070923 1.566410 0.000000 6 H 3.181138 2.239908 3.152418 2.455946 1.084084 7 H 4.631897 3.145093 2.234586 1.084260 2.451535 8 H 3.406608 2.472100 1.083781 2.243228 3.151899 9 N 1.466517 2.499720 4.059958 4.439298 3.104256 10 H 2.042149 2.680528 4.216985 4.391599 2.978839 11 H 2.038809 2.716859 4.261696 4.459306 3.040509 12 H 1.102128 2.130380 3.156620 4.037572 3.310971 13 H 1.101239 2.122141 3.136647 4.011547 3.300660 6 7 8 9 10 6 H 0.000000 7 H 3.093409 0.000000 8 H 4.234771 2.875988 0.000000 9 N 3.167511 5.471965 4.783936 0.000000 10 H 2.846006 5.357967 5.036094 1.019435 0.000000 11 H 2.919378 5.432649 5.067647 1.019934 1.619737 12 H 3.931092 5.098731 3.503075 2.102366 2.947184 13 H 3.920083 5.070042 3.488955 2.089136 2.422000 11 12 13 11 H 0.000000 12 H 2.404828 0.000000 13 H 2.935086 1.745808 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.299995 -0.704844 0.003492 2 6 0 -0.095762 -0.187140 0.012560 3 6 0 -1.533617 -0.858784 -0.002041 4 6 0 -2.086510 0.355628 -0.012212 5 6 0 -0.669822 1.023293 0.017102 6 1 0 -0.302409 2.043214 0.014415 7 1 0 -3.103580 0.731241 -0.022271 8 1 0 -1.897655 -1.879584 0.003100 9 7 0 2.352610 0.316070 -0.016752 10 1 0 2.192913 0.945323 -0.802746 11 1 0 2.261543 0.899464 0.814887 12 1 0 1.457123 -1.366137 0.871068 13 1 0 1.438089 -1.354929 -0.874600 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6777660 2.3591813 1.9755599 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.1386207921 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.35D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 -0.004833 0.000686 0.000179 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.340706880 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0097 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 -0.000185255 -0.001958533 -0.000034976 2 6 -0.001692441 0.001524374 0.001171111 3 6 0.000934343 -0.000615047 -0.000320472 4 6 0.001809017 0.001060187 0.000610434 5 6 -0.001198727 -0.001359518 -0.001196759 6 1 0.000251528 0.000100296 0.000540661 7 1 -0.000440839 0.000060745 0.000206351 8 1 0.000007309 -0.000330106 0.000410990 9 7 0.000630172 0.002587548 -0.000338517 10 1 0.000817612 -0.001138104 -0.000058446 11 1 0.000212155 0.000300504 -0.000292591 12 1 -0.001552761 -0.000203496 -0.000342778 13 1 0.000407887 -0.000028850 -0.000355007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587548 RMS 0.000939370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766087 RMS 0.000621785 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.18D-04 DEPred=-3.34D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 4.0363D+00 7.1907D-01 Trust test= 6.54D-01 RLast= 2.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00279 0.01002 0.01764 0.01765 Eigenvalues --- 0.01775 0.04026 0.04370 0.04910 0.05872 Eigenvalues --- 0.10041 0.10458 0.13065 0.15844 0.15978 Eigenvalues --- 0.16027 0.16582 0.19865 0.20707 0.22941 Eigenvalues --- 0.28688 0.31043 0.34365 0.34811 0.34825 Eigenvalues --- 0.34845 0.34992 0.35680 0.37023 0.37259 Eigenvalues --- 0.41015 0.45492 0.57340 RFO step: Lambda=-1.57300003D-04 EMin= 2.15862693D-03 Quartic linear search produced a step of -0.24172. Iteration 1 RMS(Cart)= 0.01949617 RMS(Int)= 0.00030649 Iteration 2 RMS(Cart)= 0.00032866 RMS(Int)= 0.00003681 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81324 0.00137 0.00248 0.00085 0.00333 2.81657 R2 2.77132 -0.00126 -0.00170 -0.00214 -0.00384 2.76748 R3 2.08272 -0.00082 -0.00130 -0.00055 -0.00185 2.08087 R4 2.08104 0.00032 -0.00143 0.00283 0.00140 2.08244 R5 2.99910 0.00117 -0.00024 0.00372 0.00347 3.00257 R6 2.53161 -0.00008 0.00044 -0.00063 -0.00019 2.53142 R7 2.52163 -0.00006 0.00055 -0.00074 -0.00018 2.52144 R8 2.04805 -0.00003 -0.00018 0.00015 -0.00004 2.04801 R9 2.96009 0.00120 -0.00058 0.00384 0.00327 2.96336 R10 2.04895 0.00014 0.00042 -0.00022 0.00020 2.04915 R11 2.04862 -0.00016 0.00009 -0.00048 -0.00040 2.04823 R12 1.92645 0.00036 -0.00154 0.00286 0.00132 1.92777 R13 1.92740 0.00008 -0.00246 0.00384 0.00138 1.92877 A1 2.01634 0.00115 0.00247 0.00125 0.00366 2.02000 A2 1.91509 0.00032 0.00286 -0.00503 -0.00219 1.91290 A3 1.90468 -0.00005 -0.00050 0.00884 0.00829 1.91297 A4 1.90312 -0.00177 -0.00804 -0.00699 -0.01504 1.88808 A5 1.88592 0.00012 0.00128 0.00447 0.00570 1.89162 A6 1.82926 0.00014 0.00187 -0.00274 -0.00085 1.82841 A7 2.34928 -0.00122 0.00252 -0.00448 -0.00190 2.34738 A8 2.36883 0.00114 -0.00233 0.00386 0.00158 2.37041 A9 1.56498 0.00008 -0.00046 0.00073 0.00030 1.56528 A10 1.56110 -0.00006 0.00031 -0.00064 -0.00033 1.56077 A11 2.35024 0.00045 0.00106 0.00239 0.00345 2.35369 A12 2.37181 -0.00039 -0.00140 -0.00178 -0.00318 2.36863 A13 1.58383 0.00006 -0.00037 0.00073 0.00038 1.58421 A14 2.35183 0.00045 0.00103 0.00249 0.00352 2.35535 A15 2.34744 -0.00051 -0.00064 -0.00319 -0.00383 2.34361 A16 1.57316 -0.00007 0.00048 -0.00072 -0.00025 1.57291 A17 2.35296 0.00062 0.00015 0.00437 0.00450 2.35746 A18 2.35673 -0.00055 -0.00057 -0.00342 -0.00402 2.35271 A19 1.90488 -0.00154 0.00038 -0.00801 -0.00761 1.89727 A20 1.89953 0.00016 0.00199 -0.00019 0.00181 1.90135 A21 1.83549 0.00089 0.00504 0.00134 0.00642 1.84191 D1 3.11027 0.00064 -0.02278 0.06111 0.03836 -3.13456 D2 -0.01100 0.00084 -0.01053 0.05023 0.03971 0.02871 D3 -1.01338 -0.00060 -0.02937 0.04861 0.01925 -0.99413 D4 2.14854 -0.00040 -0.01712 0.03773 0.02060 2.16914 D5 0.98182 -0.00028 -0.02585 0.04747 0.02161 1.00343 D6 -2.13945 -0.00009 -0.01360 0.03659 0.02296 -2.11649 D7 -0.94673 -0.00063 0.00091 -0.05534 -0.05441 -1.00114 D8 1.04761 -0.00030 0.00822 -0.05811 -0.04990 0.99771 D9 -3.11253 -0.00047 0.00180 -0.04390 -0.04211 3.12855 D10 -1.11819 -0.00015 0.00911 -0.04667 -0.03760 -1.15579 D11 1.19172 0.00020 0.00300 -0.03947 -0.03645 1.15527 D12 -3.09712 0.00052 0.01030 -0.04224 -0.03194 -3.12906 D13 -3.11625 -0.00047 0.00170 -0.01331 -0.01172 -3.12797 D14 0.03339 -0.00016 0.00408 -0.00991 -0.00592 0.02748 D15 0.01116 -0.00059 -0.00697 -0.00566 -0.01264 -0.00148 D16 -3.12239 -0.00028 -0.00459 -0.00226 -0.00684 -3.12922 D17 3.11762 0.00035 -0.00265 0.01252 0.00977 3.12739 D18 0.00161 -0.00010 -0.00568 0.00372 -0.00208 -0.00047 D19 -0.00950 0.00051 0.00594 0.00484 0.01076 0.00126 D20 -3.12551 0.00005 0.00291 -0.00396 -0.00109 -3.12660 D21 -0.00954 0.00051 0.00597 0.00486 0.01081 0.00127 D22 -3.13783 0.00017 0.00107 0.00245 0.00348 -3.13434 D23 3.12382 0.00019 0.00358 0.00142 0.00497 3.12880 D24 -0.00446 -0.00015 -0.00132 -0.00099 -0.00235 -0.00681 D25 0.01130 -0.00060 -0.00706 -0.00574 -0.01280 -0.00150 D26 3.12721 -0.00011 -0.00401 0.00330 -0.00079 3.12643 D27 3.13965 -0.00024 -0.00220 -0.00326 -0.00547 3.13418 D28 -0.02763 0.00024 0.00085 0.00577 0.00655 -0.02108 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.074871 0.001800 NO RMS Displacement 0.019503 0.001200 NO Predicted change in Energy=-1.052610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080995 0.033883 -0.083927 2 6 0 0.127605 0.049883 1.391781 3 6 0 1.400623 -0.047315 2.337589 4 6 0 0.599763 0.035673 3.401576 5 6 0 -0.659945 0.129951 2.472428 6 1 0 -1.727769 0.211460 2.639436 7 1 0 0.750659 0.042398 4.475369 8 1 0 2.468908 -0.130786 2.175298 9 7 0 -1.469428 0.163341 -0.531381 10 1 0 -2.018832 -0.588587 -0.114927 11 1 0 -1.859644 1.027950 -0.154636 12 1 0 0.506433 0.840940 -0.548807 13 1 0 0.334983 -0.895139 -0.506107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490465 0.000000 3 C 2.839987 1.588891 0.000000 4 C 3.551361 2.064560 1.334291 0.000000 5 C 2.622855 1.339569 2.072570 1.568141 0.000000 6 H 3.187492 2.241687 3.153556 2.455435 1.083874 7 H 4.634534 3.145913 2.236204 1.084365 2.451375 8 H 3.410750 2.475528 1.083761 2.241689 3.153727 9 N 1.464487 2.502387 4.063564 4.445897 3.111149 10 H 2.035594 2.699075 4.242697 4.428604 3.009531 11 H 2.038814 2.701330 4.242255 4.436208 3.024426 12 H 1.101147 2.129593 3.149580 4.032703 3.315691 13 H 1.101978 2.130270 3.152935 4.025730 3.303387 6 7 8 9 10 6 H 0.000000 7 H 3.088987 0.000000 8 H 4.236113 2.876231 0.000000 9 N 3.181687 5.478226 4.787809 0.000000 10 H 2.882934 5.398059 5.059103 1.020134 0.000000 11 H 2.913913 5.405733 5.050508 1.020664 1.624841 12 H 3.943704 5.093100 3.495184 2.088892 2.934069 13 H 3.920962 5.085948 3.511097 2.092109 2.405710 11 12 13 11 H 0.000000 12 H 2.405964 0.000000 13 H 2.939080 1.745047 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.301707 -0.701793 -0.008942 2 6 0 -0.096025 -0.184406 0.002942 3 6 0 -1.533808 -0.860686 0.002702 4 6 0 -2.089591 0.352338 -0.000361 5 6 0 -0.672857 1.024595 -0.002122 6 1 0 -0.312520 2.046719 -0.016397 7 1 0 -3.106361 0.729182 0.003311 8 1 0 -1.898571 -1.881145 0.014992 9 7 0 2.356140 0.314411 0.005884 10 1 0 2.228220 0.930344 -0.797196 11 1 0 2.233203 0.907394 0.827475 12 1 0 1.455829 -1.369380 0.853090 13 1 0 1.450662 -1.344277 -0.891769 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6890259 2.3527347 1.9714435 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.0250435244 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.36D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000208 0.000522 -0.000350 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.340798946 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0097 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 0.001040062 0.000656555 -0.000357324 2 6 -0.001223639 -0.000654813 0.000243443 3 6 0.000417600 0.000422484 -0.000332572 4 6 0.000505821 -0.000022858 0.000257079 5 6 -0.000094285 -0.000024021 -0.000332948 6 1 0.000073991 0.000202209 0.000175274 7 1 -0.000154593 -0.000056463 0.000098772 8 1 0.000000804 -0.000172776 0.000096332 9 7 -0.000739519 -0.000282385 0.000493883 10 1 -0.000182628 0.000135314 -0.000341236 11 1 0.000432780 -0.000495621 -0.000275881 12 1 0.000193170 0.000028395 0.000051006 13 1 -0.000269565 0.000263981 0.000224172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223639 RMS 0.000407185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952743 RMS 0.000258327 Search for a local minimum. Step number 11 out of a maximum of 72 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 9 10 11 DE= -9.21D-05 DEPred=-1.05D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.0363D+00 3.9588D-01 Trust test= 8.75D-01 RLast= 1.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00318 0.00959 0.01736 0.01765 Eigenvalues --- 0.01767 0.04046 0.04735 0.04935 0.05783 Eigenvalues --- 0.10193 0.10370 0.12900 0.15657 0.15960 Eigenvalues --- 0.16015 0.17269 0.18010 0.20630 0.22953 Eigenvalues --- 0.28440 0.31487 0.34461 0.34804 0.34826 Eigenvalues --- 0.34858 0.35396 0.35667 0.37024 0.37427 Eigenvalues --- 0.40331 0.46211 0.57013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-3.82535603D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92513 0.07487 Iteration 1 RMS(Cart)= 0.01412206 RMS(Int)= 0.00008422 Iteration 2 RMS(Cart)= 0.00012165 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81657 0.00013 -0.00025 0.00048 0.00023 2.81680 R2 2.76748 0.00044 0.00029 0.00084 0.00113 2.76861 R3 2.08087 0.00010 0.00014 0.00030 0.00044 2.08131 R4 2.08244 -0.00041 -0.00010 -0.00014 -0.00025 2.08219 R5 3.00257 0.00030 -0.00026 0.00169 0.00143 3.00400 R6 2.53142 -0.00008 0.00001 0.00056 0.00058 2.53200 R7 2.52144 0.00005 0.00001 0.00092 0.00093 2.52237 R8 2.04801 -0.00000 0.00000 0.00010 0.00010 2.04811 R9 2.96336 0.00038 -0.00024 0.00218 0.00193 2.96529 R10 2.04915 0.00008 -0.00001 0.00016 0.00014 2.04930 R11 2.04823 -0.00003 0.00003 -0.00014 -0.00011 2.04811 R12 1.92777 -0.00014 -0.00010 0.00058 0.00048 1.92825 R13 1.92877 -0.00069 -0.00010 -0.00063 -0.00073 1.92805 A1 2.02000 0.00032 -0.00027 0.00216 0.00188 2.02189 A2 1.91290 -0.00018 0.00016 -0.00123 -0.00107 1.91183 A3 1.91297 -0.00012 -0.00062 -0.00054 -0.00115 1.91182 A4 1.88808 0.00018 0.00113 0.00185 0.00298 1.89106 A5 1.89162 -0.00028 -0.00043 -0.00139 -0.00182 1.88981 A6 1.82841 0.00007 0.00006 -0.00115 -0.00108 1.82733 A7 2.34738 -0.00095 0.00014 -0.00615 -0.00602 2.34135 A8 2.37041 0.00091 -0.00012 0.00590 0.00576 2.37617 A9 1.56528 0.00005 -0.00002 0.00038 0.00036 1.56564 A10 1.56077 -0.00001 0.00002 -0.00018 -0.00015 1.56062 A11 2.35369 0.00010 -0.00026 0.00118 0.00092 2.35460 A12 2.36863 -0.00009 0.00024 -0.00096 -0.00072 2.36791 A13 1.58421 -0.00003 -0.00003 0.00006 0.00004 1.58425 A14 2.35535 0.00018 -0.00026 0.00189 0.00163 2.35698 A15 2.34361 -0.00015 0.00029 -0.00196 -0.00167 2.34194 A16 1.57291 -0.00000 0.00002 -0.00026 -0.00024 1.57268 A17 2.35746 0.00019 -0.00034 0.00258 0.00224 2.35970 A18 2.35271 -0.00019 0.00030 -0.00224 -0.00195 2.35077 A19 1.89727 0.00067 0.00057 0.00297 0.00354 1.90081 A20 1.90135 -0.00031 -0.00014 -0.00052 -0.00066 1.90069 A21 1.84191 -0.00002 -0.00048 0.00226 0.00178 1.84369 D1 -3.13456 -0.00020 -0.00287 -0.01365 -0.01653 3.13210 D2 0.02871 -0.00032 -0.00297 -0.02545 -0.02842 0.00029 D3 -0.99413 0.00012 -0.00144 -0.01060 -0.01204 -1.00617 D4 2.16914 -0.00000 -0.00154 -0.02240 -0.02394 2.14520 D5 1.00343 0.00003 -0.00162 -0.01295 -0.01457 0.98886 D6 -2.11649 -0.00009 -0.00172 -0.02475 -0.02646 -2.14295 D7 -1.00114 -0.00001 0.00407 -0.01232 -0.00825 -1.00939 D8 0.99771 0.00017 0.00374 -0.00834 -0.00460 0.99311 D9 3.12855 -0.00013 0.00315 -0.01370 -0.01055 3.11800 D10 -1.15579 0.00004 0.00281 -0.00972 -0.00691 -1.16269 D11 1.15527 -0.00016 0.00273 -0.01260 -0.00987 1.14540 D12 -3.12906 0.00001 0.00239 -0.00862 -0.00623 -3.13529 D13 -3.12797 -0.00003 0.00088 -0.00778 -0.00685 -3.13482 D14 0.02748 -0.00012 0.00044 -0.01069 -0.01021 0.01727 D15 -0.00148 0.00007 0.00095 0.00053 0.00148 -0.00000 D16 -3.12922 -0.00002 0.00051 -0.00238 -0.00188 -3.13110 D17 3.12739 0.00001 -0.00073 0.00786 0.00718 3.13458 D18 -0.00047 -0.00002 0.00016 0.00209 0.00228 0.00181 D19 0.00126 -0.00006 -0.00081 -0.00045 -0.00126 0.00000 D20 -3.12660 -0.00009 0.00008 -0.00623 -0.00616 -3.13277 D21 0.00127 -0.00006 -0.00081 -0.00046 -0.00126 0.00000 D22 -3.13434 -0.00004 -0.00026 -0.00062 -0.00088 -3.13522 D23 3.12880 0.00004 -0.00037 0.00253 0.00216 3.13096 D24 -0.00681 0.00006 0.00018 0.00236 0.00255 -0.00426 D25 -0.00150 0.00007 0.00096 0.00054 0.00150 -0.00000 D26 3.12643 0.00011 0.00006 0.00635 0.00642 3.13284 D27 3.13418 0.00005 0.00041 0.00073 0.00114 3.13531 D28 -0.02108 0.00008 -0.00049 0.00654 0.00606 -0.01502 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.050757 0.001800 NO RMS Displacement 0.014155 0.001200 NO Predicted change in Energy=-1.919530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080972 0.040787 -0.082531 2 6 0 0.123254 0.050792 1.393966 3 6 0 1.399215 -0.056204 2.336018 4 6 0 0.602308 0.035410 3.402876 5 6 0 -0.660234 0.141371 2.477113 6 1 0 -1.725845 0.238319 2.649544 7 1 0 0.754980 0.041903 4.476496 8 1 0 2.466144 -0.151847 2.171194 9 7 0 -1.469285 0.156322 -0.536079 10 1 0 -2.013090 -0.607894 -0.134280 11 1 0 -1.872136 1.011715 -0.152696 12 1 0 0.502340 0.855005 -0.540611 13 1 0 0.345683 -0.882028 -0.507321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490588 0.000000 3 C 2.837206 1.589650 0.000000 4 C 3.551755 2.065296 1.334781 0.000000 5 C 2.626298 1.339875 2.073710 1.569165 0.000000 6 H 3.195131 2.242946 3.154527 2.455397 1.083816 7 H 4.635035 3.146609 2.237479 1.084440 2.451583 8 H 3.406491 2.476748 1.083813 2.241872 3.154965 9 N 1.465083 2.504474 4.064776 4.452133 3.119954 10 H 2.038761 2.708019 4.248595 4.445855 3.034962 11 H 2.038600 2.701317 4.246867 4.440511 3.023590 12 H 1.101381 2.129097 3.147965 4.028997 3.311723 13 H 1.101847 2.129441 3.142688 4.024573 3.311504 6 7 8 9 10 6 H 0.000000 7 H 3.087203 0.000000 8 H 4.237194 2.877505 0.000000 9 N 3.196989 5.485103 4.786637 0.000000 10 H 2.923742 5.416983 5.058332 1.020388 0.000000 11 H 2.910686 5.410332 5.057174 1.020278 1.625835 12 H 3.939822 5.088843 3.496307 2.091766 2.938123 13 H 3.938553 5.085234 3.493417 2.091198 2.403772 11 12 13 11 H 0.000000 12 H 2.411051 0.000000 13 H 2.937812 1.744400 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.301171 -0.700196 0.001751 2 6 0 -0.095696 -0.179996 0.004162 3 6 0 -1.531389 -0.862438 -0.002570 4 6 0 -2.092123 0.348850 -0.003055 5 6 0 -0.677147 1.027141 0.003583 6 1 0 -0.322871 2.051411 -0.000258 7 1 0 -3.109833 0.723382 -0.001700 8 1 0 -1.892954 -1.884150 0.002555 9 7 0 2.359862 0.312537 -0.001943 10 1 0 2.241741 0.911387 -0.819634 11 1 0 2.236121 0.922980 0.806150 12 1 0 1.451586 -1.355855 0.873833 13 1 0 1.448276 -1.357079 -0.870564 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6847784 2.3484074 1.9682349 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9163682552 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.37D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001603 0.000081 -0.000298 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.340818421 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 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 0.000401156 -0.000230077 -0.000187490 2 6 -0.000700674 -0.000240515 0.000463487 3 6 -0.000258317 0.000351898 0.000154857 4 6 0.000300701 0.000132364 -0.000420289 5 6 0.000510326 -0.000265380 -0.000327487 6 1 0.000005819 0.000079767 -0.000009378 7 1 -0.000037150 -0.000075324 0.000036285 8 1 -0.000037290 -0.000149535 0.000034764 9 7 -0.000259792 -0.000015258 0.000363695 10 1 0.000275172 0.000415186 -0.000164490 11 1 0.000135739 -0.000302206 -0.000222807 12 1 -0.000152908 0.000095808 0.000038468 13 1 -0.000182781 0.000203272 0.000240385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700674 RMS 0.000267504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571994 RMS 0.000158959 Search for a local minimum. Step number 12 out of a maximum of 72 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 9 10 11 12 DE= -1.95D-05 DEPred=-1.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 4.0363D+00 1.7936D-01 Trust test= 1.01D+00 RLast= 5.98D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00263 0.00416 0.00798 0.01582 0.01765 Eigenvalues --- 0.01778 0.03942 0.04727 0.04936 0.05957 Eigenvalues --- 0.10026 0.10455 0.12641 0.14065 0.15996 Eigenvalues --- 0.16044 0.16175 0.18161 0.20643 0.22950 Eigenvalues --- 0.28284 0.31629 0.34542 0.34804 0.34826 Eigenvalues --- 0.34851 0.35335 0.35676 0.37003 0.37570 Eigenvalues --- 0.41821 0.46234 0.57896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.29200587D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78170 0.15008 0.06822 Iteration 1 RMS(Cart)= 0.00660744 RMS(Int)= 0.00002932 Iteration 2 RMS(Cart)= 0.00003561 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81680 -0.00010 -0.00028 0.00017 -0.00010 2.81670 R2 2.76861 -0.00013 0.00002 -0.00001 0.00001 2.76862 R3 2.08131 -0.00003 0.00003 -0.00004 -0.00001 2.08130 R4 2.08219 -0.00033 -0.00004 -0.00082 -0.00087 2.08132 R5 3.00400 -0.00009 -0.00055 0.00072 0.00018 3.00418 R6 2.53200 -0.00057 -0.00011 -0.00106 -0.00118 2.53082 R7 2.52237 -0.00048 -0.00019 -0.00056 -0.00075 2.52162 R8 2.04811 -0.00003 -0.00002 -0.00002 -0.00004 2.04807 R9 2.96529 -0.00007 -0.00065 0.00120 0.00056 2.96585 R10 2.04930 0.00003 -0.00004 0.00020 0.00016 2.04946 R11 2.04811 -0.00000 0.00005 -0.00011 -0.00006 2.04805 R12 1.92825 -0.00052 -0.00019 -0.00071 -0.00091 1.92735 R13 1.92805 -0.00039 0.00006 -0.00107 -0.00100 1.92704 A1 2.02189 0.00017 -0.00066 0.00215 0.00150 2.02338 A2 1.91183 0.00002 0.00038 -0.00138 -0.00100 1.91083 A3 1.91182 -0.00015 -0.00031 -0.00056 -0.00087 1.91094 A4 1.89106 -0.00018 0.00038 -0.00141 -0.00104 1.89002 A5 1.88981 0.00001 0.00001 0.00037 0.00038 1.89019 A6 1.82733 0.00012 0.00029 0.00072 0.00102 1.82834 A7 2.34135 -0.00037 0.00144 -0.00653 -0.00509 2.33626 A8 2.37617 0.00036 -0.00137 0.00628 0.00491 2.38108 A9 1.56564 0.00001 -0.00010 0.00030 0.00020 1.56584 A10 1.56062 -0.00000 0.00006 -0.00012 -0.00006 1.56056 A11 2.35460 0.00003 -0.00044 0.00079 0.00035 2.35495 A12 2.36791 -0.00003 0.00037 -0.00062 -0.00025 2.36765 A13 1.58425 -0.00003 -0.00003 -0.00005 -0.00009 1.58416 A14 2.35698 0.00005 -0.00060 0.00143 0.00083 2.35781 A15 2.34194 -0.00002 0.00063 -0.00135 -0.00073 2.34121 A16 1.57268 0.00003 0.00007 -0.00013 -0.00006 1.57262 A17 2.35970 -0.00002 -0.00080 0.00161 0.00081 2.36051 A18 2.35077 -0.00000 0.00070 -0.00141 -0.00072 2.35005 A19 1.90081 -0.00002 -0.00025 0.00126 0.00100 1.90181 A20 1.90069 0.00008 0.00002 0.00065 0.00067 1.90136 A21 1.84369 -0.00001 -0.00083 0.00231 0.00148 1.84517 D1 3.13210 0.00008 0.00099 0.01039 0.01138 -3.13971 D2 0.00029 0.00005 0.00350 -0.00099 0.00251 0.00279 D3 -1.00617 -0.00001 0.00132 0.00897 0.01028 -0.99589 D4 2.14520 -0.00005 0.00382 -0.00241 0.00141 2.14661 D5 0.98886 0.00006 0.00171 0.00876 0.01047 0.99934 D6 -2.14295 0.00003 0.00421 -0.00261 0.00160 -2.14135 D7 -1.00939 0.00005 0.00551 0.00350 0.00902 -1.00037 D8 0.99311 0.00007 0.00441 0.00726 0.01167 1.00478 D9 3.11800 0.00004 0.00518 0.00492 0.01010 3.12809 D10 -1.16269 0.00006 0.00407 0.00868 0.01275 -1.14994 D11 1.14540 -0.00002 0.00464 0.00460 0.00924 1.15464 D12 -3.13529 0.00000 0.00354 0.00836 0.01189 -3.12339 D13 -3.13482 -0.00004 0.00230 -0.00891 -0.00659 -3.14141 D14 0.01727 -0.00009 0.00263 -0.01327 -0.01062 0.00665 D15 -0.00000 -0.00001 0.00054 -0.00098 -0.00045 -0.00045 D16 -3.13110 -0.00006 0.00088 -0.00534 -0.00447 -3.13557 D17 3.13458 0.00003 -0.00224 0.00896 0.00674 3.14132 D18 0.00181 -0.00000 -0.00036 0.00186 0.00153 0.00334 D19 0.00000 0.00001 -0.00046 0.00084 0.00038 0.00038 D20 -3.13277 -0.00002 0.00142 -0.00625 -0.00483 -3.13760 D21 0.00000 0.00001 -0.00046 0.00084 0.00038 0.00038 D22 -3.13522 -0.00003 -0.00005 -0.00207 -0.00211 -3.13734 D23 3.13096 0.00006 -0.00081 0.00527 0.00446 3.13542 D24 -0.00426 0.00002 -0.00040 0.00236 0.00197 -0.00229 D25 -0.00000 -0.00001 0.00055 -0.00100 -0.00045 -0.00046 D26 3.13284 0.00002 -0.00135 0.00606 0.00472 3.13756 D27 3.13531 0.00003 0.00012 0.00189 0.00201 3.13733 D28 -0.01502 0.00007 -0.00177 0.00894 0.00718 -0.00784 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.026330 0.001800 NO RMS Displacement 0.006614 0.001200 NO Predicted change in Energy=-6.467420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081664 0.038167 -0.080796 2 6 0 0.118902 0.045904 1.396162 3 6 0 1.398343 -0.052788 2.334550 4 6 0 0.604440 0.037026 3.403306 5 6 0 -0.661610 0.134186 2.480876 6 1 0 -1.726736 0.229505 2.656959 7 1 0 0.759299 0.044965 4.476689 8 1 0 2.465002 -0.146521 2.167043 9 7 0 -1.467904 0.157324 -0.539734 10 1 0 -2.017453 -0.600414 -0.134711 11 1 0 -1.867236 1.018260 -0.166629 12 1 0 0.504118 0.852601 -0.535310 13 1 0 0.344861 -0.884563 -0.504713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490534 0.000000 3 C 2.834182 1.589743 0.000000 4 C 3.551015 2.065056 1.334386 0.000000 5 C 2.628254 1.339252 2.073590 1.569459 0.000000 6 H 3.199715 2.242699 3.154323 2.455293 1.083782 7 H 4.634429 3.146388 2.237564 1.084525 2.451573 8 H 3.401823 2.476988 1.083792 2.241366 3.154835 9 N 1.465088 2.505605 4.064606 4.456080 3.126456 10 H 2.039110 2.706531 4.250271 4.449519 3.036320 11 H 2.038680 2.707865 4.250534 4.451566 3.040461 12 H 1.101375 2.128318 3.139341 4.023422 3.312464 13 H 1.101389 2.128415 3.140555 4.023595 3.311279 6 7 8 9 10 6 H 0.000000 7 H 3.086395 0.000000 8 H 4.236989 2.877595 0.000000 9 N 3.207967 5.489768 4.784006 0.000000 10 H 2.926894 5.421427 5.059297 1.019909 0.000000 11 H 2.935051 5.422765 5.056780 1.019747 1.625943 12 H 3.944052 5.083063 3.485115 2.091005 2.937695 13 H 3.940664 5.084304 3.489697 2.091141 2.407938 11 12 13 11 H 0.000000 12 H 2.405554 0.000000 13 H 2.937415 1.744716 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.300372 -0.698625 -0.001375 2 6 0 -0.095540 -0.176018 -0.000544 3 6 0 -1.529019 -0.863345 -0.000296 4 6 0 -2.093601 0.345718 0.000297 5 6 0 -0.680546 1.028708 -0.000549 6 1 0 -0.330360 2.054352 -0.003717 7 1 0 -3.112314 0.717746 0.004020 8 1 0 -1.887443 -1.886144 0.004445 9 7 0 2.362341 0.310681 0.001171 10 1 0 2.244000 0.918400 -0.809315 11 1 0 2.245711 0.911793 0.816613 12 1 0 1.446780 -1.356596 0.869639 13 1 0 1.447244 -1.352948 -0.875074 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6923575 2.3460381 1.9668298 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9003287882 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.36D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000596 -0.000022 -0.000245 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=15840496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -249.340824116 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0097 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 -0.000076597 -0.000008897 -0.000006232 2 6 0.000211793 -0.000046406 -0.000123951 3 6 -0.000106457 0.000197623 -0.000108074 4 6 -0.000170503 0.000045566 -0.000039684 5 6 0.000162663 -0.000107280 0.000223473 6 1 -0.000044065 0.000075341 -0.000074457 7 1 0.000006483 -0.000060180 -0.000014047 8 1 -0.000002213 -0.000088806 0.000008614 9 7 0.000105512 -0.000079040 0.000018175 10 1 0.000078082 0.000156372 -0.000026292 11 1 -0.000042631 -0.000084253 0.000044583 12 1 -0.000068451 0.000003560 0.000042194 13 1 -0.000053615 -0.000003600 0.000055697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223473 RMS 0.000094512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171888 RMS 0.000056591 Search for a local minimum. Step number 13 out of a maximum of 72 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 9 10 11 12 13 DE= -5.69D-06 DEPred=-6.47D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 4.0363D+00 1.1566D-01 Trust test= 8.81D-01 RLast= 3.86D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00456 0.00774 0.01420 0.01765 Eigenvalues --- 0.01776 0.04077 0.04717 0.05006 0.05969 Eigenvalues --- 0.10061 0.10505 0.13154 0.14624 0.15984 Eigenvalues --- 0.16086 0.16258 0.18211 0.20686 0.22946 Eigenvalues --- 0.28626 0.31683 0.34360 0.34814 0.34832 Eigenvalues --- 0.34864 0.35330 0.35682 0.37013 0.37745 Eigenvalues --- 0.42189 0.45102 0.58031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.74693489D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90700 0.21670 -0.11024 -0.01345 Iteration 1 RMS(Cart)= 0.00226718 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 -0.00012 0.00008 -0.00035 -0.00027 2.81643 R2 2.76862 -0.00015 0.00009 -0.00043 -0.00034 2.76828 R3 2.08130 -0.00005 0.00003 -0.00014 -0.00011 2.08119 R4 2.08132 -0.00004 0.00007 -0.00024 -0.00017 2.08115 R5 3.00418 -0.00014 0.00021 -0.00052 -0.00031 3.00387 R6 2.53082 0.00004 0.00018 -0.00016 0.00002 2.53084 R7 2.52162 0.00006 0.00018 -0.00013 0.00005 2.52168 R8 2.04807 0.00000 0.00002 0.00000 0.00002 2.04809 R9 2.96585 -0.00017 0.00023 -0.00062 -0.00039 2.96546 R10 2.04946 -0.00001 0.00001 -0.00004 -0.00004 2.04942 R11 2.04805 0.00004 -0.00001 0.00009 0.00008 2.04813 R12 1.92735 -0.00017 0.00016 -0.00048 -0.00032 1.92703 R13 1.92704 -0.00004 0.00002 -0.00005 -0.00003 1.92701 A1 2.02338 -0.00000 0.00014 -0.00027 -0.00013 2.02326 A2 1.91083 -0.00001 -0.00007 0.00014 0.00007 1.91090 A3 1.91094 -0.00001 0.00005 -0.00025 -0.00020 1.91075 A4 1.89002 -0.00001 0.00026 -0.00041 -0.00014 1.88987 A5 1.89019 -0.00001 -0.00018 0.00002 -0.00016 1.89003 A6 1.82834 0.00004 -0.00024 0.00088 0.00064 1.82898 A7 2.33626 0.00012 -0.00030 0.00072 0.00042 2.33668 A8 2.38108 -0.00010 0.00028 -0.00064 -0.00036 2.38072 A9 1.56584 -0.00002 0.00003 -0.00008 -0.00006 1.56578 A10 1.56056 0.00001 -0.00002 0.00004 0.00002 1.56059 A11 2.35495 0.00000 0.00013 -0.00011 0.00002 2.35497 A12 2.36765 -0.00001 -0.00011 0.00008 -0.00003 2.36762 A13 1.58416 -0.00001 0.00002 -0.00005 -0.00003 1.58413 A14 2.35781 -0.00001 0.00017 -0.00028 -0.00011 2.35769 A15 2.34121 0.00002 -0.00019 0.00034 0.00015 2.34136 A16 1.57262 0.00002 -0.00003 0.00009 0.00007 1.57268 A17 2.36051 -0.00009 0.00026 -0.00078 -0.00052 2.36000 A18 2.35005 0.00007 -0.00023 0.00068 0.00045 2.35050 A19 1.90181 -0.00002 0.00024 -0.00045 -0.00021 1.90160 A20 1.90136 0.00004 -0.00012 0.00012 0.00000 1.90136 A21 1.84517 -0.00006 0.00017 -0.00086 -0.00069 1.84448 D1 -3.13971 -0.00002 -0.00259 -0.00056 -0.00315 3.14033 D2 0.00279 -0.00002 -0.00321 0.00068 -0.00253 0.00026 D3 -0.99589 -0.00003 -0.00219 -0.00119 -0.00337 -0.99926 D4 2.14661 -0.00003 -0.00282 0.00006 -0.00276 2.14385 D5 0.99934 0.00001 -0.00249 -0.00019 -0.00268 0.99666 D6 -2.14135 0.00001 -0.00311 0.00105 -0.00206 -2.14341 D7 -1.00037 0.00002 -0.00259 0.00059 -0.00200 -1.00237 D8 1.00478 -0.00004 -0.00233 -0.00061 -0.00293 1.00185 D9 3.12809 0.00003 -0.00281 0.00092 -0.00189 3.12620 D10 -1.14994 -0.00002 -0.00255 -0.00028 -0.00282 -1.15276 D11 1.15464 -0.00001 -0.00257 0.00009 -0.00248 1.15216 D12 -3.12339 -0.00006 -0.00231 -0.00111 -0.00341 -3.12681 D13 -3.14141 0.00003 -0.00039 0.00126 0.00088 -3.14054 D14 0.00665 -0.00003 -0.00035 -0.00110 -0.00145 0.00520 D15 -0.00045 0.00003 0.00005 0.00040 0.00045 0.00000 D16 -3.13557 -0.00003 0.00009 -0.00196 -0.00187 -3.13745 D17 3.14132 -0.00002 0.00039 -0.00124 -0.00083 3.14049 D18 0.00334 -0.00002 0.00011 -0.00124 -0.00112 0.00221 D19 0.00038 -0.00002 -0.00005 -0.00034 -0.00039 -0.00000 D20 -3.13760 -0.00002 -0.00033 -0.00034 -0.00068 -3.13828 D21 0.00038 -0.00002 -0.00005 -0.00034 -0.00039 -0.00000 D22 -3.13734 -0.00004 0.00013 -0.00160 -0.00147 -3.13881 D23 3.13542 0.00004 -0.00008 0.00205 0.00197 3.13739 D24 -0.00229 0.00003 0.00010 0.00079 0.00089 -0.00141 D25 -0.00046 0.00003 0.00005 0.00041 0.00046 0.00000 D26 3.13756 0.00003 0.00034 0.00040 0.00075 3.13831 D27 3.13733 0.00004 -0.00012 0.00164 0.00152 3.13885 D28 -0.00784 0.00004 0.00017 0.00164 0.00181 -0.00603 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008258 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-8.648667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081469 0.039186 -0.080900 2 6 0 0.119355 0.047115 1.395876 3 6 0 1.398278 -0.053306 2.334511 4 6 0 0.604175 0.037070 3.403105 5 6 0 -0.661264 0.136541 2.480433 6 1 0 -1.726379 0.233875 2.655736 7 1 0 0.758771 0.043363 4.476515 8 1 0 2.464736 -0.149971 2.167326 9 7 0 -1.467860 0.156340 -0.539327 10 1 0 -2.015492 -0.603288 -0.135678 11 1 0 -1.869203 1.015242 -0.163740 12 1 0 0.502791 0.854587 -0.535497 13 1 0 0.345921 -0.883102 -0.504670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490390 0.000000 3 C 2.834152 1.589580 0.000000 4 C 3.550831 2.064974 1.334414 0.000000 5 C 2.627940 1.339264 2.073415 1.569252 0.000000 6 H 3.198876 2.242512 3.154226 2.455356 1.083824 7 H 4.634226 3.146300 2.237520 1.084504 2.451434 8 H 3.401979 2.476850 1.083802 2.241388 3.154679 9 N 1.464909 2.505233 4.064190 4.455370 3.125690 10 H 2.038680 2.706705 4.249487 4.449235 3.037321 11 H 2.038514 2.706295 4.249645 4.449360 3.036920 12 H 1.101316 2.128200 3.140559 4.023829 3.311563 13 H 1.101299 2.128078 3.139581 4.022949 3.311335 6 7 8 9 10 6 H 0.000000 7 H 3.086665 0.000000 8 H 4.236900 2.877508 0.000000 9 N 3.206442 5.489018 4.783838 0.000000 10 H 2.928552 5.420979 5.057841 1.019739 0.000000 11 H 2.929228 5.420587 5.057135 1.019732 1.625370 12 H 3.941884 5.083687 3.487637 2.090700 2.937176 13 H 3.940841 5.083404 3.488040 2.090799 2.406391 11 12 13 11 H 0.000000 12 H 2.406318 0.000000 13 H 2.937127 1.745028 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.300352 -0.698718 -0.000007 2 6 0 -0.095503 -0.176368 0.000493 3 6 0 -1.529021 -0.863238 -0.000654 4 6 0 -2.093317 0.345990 -0.000507 5 6 0 -0.680256 1.028493 0.000632 6 1 0 -0.329304 2.053922 -0.001267 7 1 0 -3.111966 0.718147 0.001160 8 1 0 -1.887741 -1.885950 0.001892 9 7 0 2.361914 0.310759 -0.000142 10 1 0 2.243929 0.915363 -0.812794 11 1 0 2.243921 0.915260 0.812576 12 1 0 1.447468 -1.354643 0.872356 13 1 0 1.446772 -1.354368 -0.872672 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6934156 2.3466689 1.9673016 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9190662078 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.36D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000259 0.000003 0.000017 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=15840496. 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) = -249.340825136 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0097 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 -0.000038417 0.000008516 0.000001824 2 6 0.000136147 -0.000030106 -0.000039293 3 6 -0.000048187 0.000116413 -0.000047207 4 6 -0.000069400 0.000064878 -0.000025945 5 6 0.000047119 -0.000110494 0.000124815 6 1 -0.000013705 0.000048711 -0.000036927 7 1 0.000000507 -0.000038552 -0.000001949 8 1 -0.000007412 -0.000058810 0.000009518 9 7 0.000013858 0.000004631 -0.000013454 10 1 0.000002216 0.000015373 0.000013375 11 1 -0.000021466 -0.000009440 0.000004615 12 1 -0.000000884 -0.000003414 0.000009263 13 1 -0.000000376 -0.000007706 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136147 RMS 0.000048281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080900 RMS 0.000023083 Search for a local minimum. Step number 14 out of a maximum of 72 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 9 10 11 12 13 14 DE= -1.02D-06 DEPred=-8.65D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 4.0363D+00 3.1982D-02 Trust test= 1.18D+00 RLast= 1.07D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00266 0.00512 0.00746 0.01099 0.01764 Eigenvalues --- 0.01773 0.04019 0.04734 0.05040 0.06022 Eigenvalues --- 0.10092 0.10400 0.12833 0.14434 0.15744 Eigenvalues --- 0.16025 0.16134 0.18259 0.20598 0.22942 Eigenvalues --- 0.28599 0.32169 0.34559 0.34801 0.34837 Eigenvalues --- 0.34875 0.35352 0.35647 0.37004 0.37944 Eigenvalues --- 0.40883 0.46562 0.58018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-5.48306745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95948 -0.76884 -0.25251 0.06375 -0.00188 Iteration 1 RMS(Cart)= 0.00062338 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81643 -0.00001 -0.00029 0.00025 -0.00004 2.81639 R2 2.76828 0.00000 -0.00040 0.00042 0.00002 2.76830 R3 2.08119 -0.00001 -0.00014 0.00008 -0.00006 2.08113 R4 2.08115 0.00001 -0.00031 0.00027 -0.00004 2.08111 R5 3.00387 -0.00006 -0.00034 0.00009 -0.00025 3.00362 R6 2.53084 0.00004 -0.00024 0.00031 0.00007 2.53092 R7 2.52168 0.00003 -0.00015 0.00017 0.00002 2.52170 R8 2.04809 -0.00000 0.00000 -0.00002 -0.00002 2.04807 R9 2.96546 -0.00008 -0.00038 0.00004 -0.00034 2.96512 R10 2.04942 -0.00000 -0.00002 0.00001 -0.00001 2.04941 R11 2.04813 0.00001 0.00007 -0.00002 0.00005 2.04818 R12 1.92703 -0.00001 -0.00051 0.00044 -0.00007 1.92696 R13 1.92701 0.00000 -0.00017 0.00014 -0.00003 1.92698 A1 2.02326 -0.00001 0.00005 -0.00006 -0.00000 2.02325 A2 1.91090 -0.00000 -0.00006 0.00002 -0.00003 1.91086 A3 1.91075 0.00000 -0.00027 0.00016 -0.00011 1.91064 A4 1.88987 0.00001 -0.00055 0.00055 0.00001 1.88988 A5 1.89003 0.00000 0.00004 -0.00008 -0.00004 1.88998 A6 1.82898 0.00000 0.00087 -0.00067 0.00020 1.82919 A7 2.33668 0.00008 -0.00020 0.00055 0.00035 2.33703 A8 2.38072 -0.00006 0.00024 -0.00051 -0.00027 2.38045 A9 1.56578 -0.00001 -0.00004 -0.00004 -0.00008 1.56571 A10 1.56059 0.00001 0.00002 0.00002 0.00004 1.56063 A11 2.35497 0.00000 0.00003 0.00005 0.00008 2.35504 A12 2.36762 -0.00001 -0.00004 -0.00007 -0.00011 2.36751 A13 1.58413 -0.00000 -0.00005 0.00002 -0.00003 1.58410 A14 2.35769 -0.00000 -0.00004 0.00000 -0.00004 2.35765 A15 2.34136 0.00001 0.00010 -0.00002 0.00007 2.34143 A16 1.57268 0.00001 0.00007 -0.00001 0.00006 1.57274 A17 2.36000 -0.00004 -0.00047 -0.00001 -0.00048 2.35951 A18 2.35050 0.00004 0.00041 0.00002 0.00043 2.35092 A19 1.90160 -0.00001 -0.00025 0.00011 -0.00013 1.90147 A20 1.90136 0.00003 0.00018 0.00001 0.00019 1.90155 A21 1.84448 -0.00002 -0.00048 0.00017 -0.00031 1.84417 D1 3.14033 -0.00000 0.00024 -0.00029 -0.00004 3.14029 D2 0.00026 0.00000 -0.00012 -0.00004 -0.00016 0.00010 D3 -0.99926 0.00000 -0.00050 0.00043 -0.00006 -0.99933 D4 2.14385 0.00000 -0.00086 0.00067 -0.00018 2.14367 D5 0.99666 0.00000 0.00037 -0.00026 0.00010 0.99676 D6 -2.14341 0.00000 0.00001 -0.00002 -0.00002 -2.14343 D7 -1.00237 0.00001 0.00021 -0.00001 0.00020 -1.00218 D8 1.00185 -0.00000 -0.00040 0.00026 -0.00014 1.00171 D9 3.12620 0.00001 0.00069 -0.00045 0.00024 3.12644 D10 -1.15276 -0.00000 0.00008 -0.00018 -0.00010 -1.15286 D11 1.15216 0.00000 -0.00008 0.00010 0.00002 1.15218 D12 -3.12681 -0.00001 -0.00068 0.00036 -0.00032 -3.12713 D13 -3.14054 0.00000 -0.00001 0.00003 0.00001 -3.14052 D14 0.00520 -0.00002 -0.00279 -0.00007 -0.00287 0.00233 D15 0.00000 0.00000 0.00024 -0.00014 0.00009 0.00010 D16 -3.13745 -0.00003 -0.00255 -0.00024 -0.00278 -3.14023 D17 3.14049 -0.00000 0.00006 -0.00005 0.00001 3.14050 D18 0.00221 -0.00001 -0.00093 -0.00050 -0.00143 0.00079 D19 -0.00000 -0.00000 -0.00020 0.00012 -0.00008 -0.00008 D20 -3.13828 -0.00001 -0.00119 -0.00032 -0.00151 -3.13979 D21 -0.00000 -0.00000 -0.00020 0.00012 -0.00008 -0.00008 D22 -3.13881 -0.00002 -0.00175 -0.00012 -0.00187 -3.14068 D23 3.13739 0.00003 0.00262 0.00022 0.00284 3.14023 D24 -0.00141 0.00001 0.00106 -0.00002 0.00104 -0.00037 D25 0.00000 0.00000 0.00024 -0.00014 0.00009 0.00010 D26 3.13831 0.00001 0.00122 0.00030 0.00151 3.13982 D27 3.13885 0.00002 0.00177 0.00009 0.00186 3.14071 D28 -0.00603 0.00003 0.00274 0.00054 0.00328 -0.00275 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002125 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-2.701006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081418 0.039384 -0.080955 2 6 0 0.119676 0.047364 1.395762 3 6 0 1.398375 -0.052597 2.334524 4 6 0 0.604110 0.037514 3.403033 5 6 0 -0.661076 0.136653 2.480283 6 1 0 -1.726241 0.234846 2.654963 7 1 0 0.758500 0.042435 4.476475 8 1 0 2.464702 -0.151095 2.167626 9 7 0 -1.467951 0.156029 -0.539121 10 1 0 -2.015134 -0.603722 -0.135183 11 1 0 -1.869744 1.014652 -0.163428 12 1 0 0.502432 0.855011 -0.535599 13 1 0 0.346130 -0.882823 -0.504686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490368 0.000000 3 C 2.834217 1.589446 0.000000 4 C 3.550793 2.064924 1.334425 0.000000 5 C 2.627814 1.339303 2.073258 1.569074 0.000000 6 H 3.198265 2.242353 3.154129 2.455420 1.083851 7 H 4.634182 3.146254 2.237504 1.084499 2.451296 8 H 3.402223 2.476753 1.083794 2.241340 3.154527 9 N 1.464922 2.505223 4.064134 4.455117 3.125416 10 H 2.038574 2.706496 4.249145 4.448663 3.036823 11 H 2.038642 2.706384 4.249634 4.449090 3.036605 12 H 1.101285 2.128133 3.140712 4.023862 3.311394 13 H 1.101276 2.127964 3.139682 4.022915 3.311168 6 7 8 9 10 6 H 0.000000 7 H 3.086886 0.000000 8 H 4.236797 2.877388 0.000000 9 N 3.205480 5.488733 4.783990 0.000000 10 H 2.927725 5.420144 5.057344 1.019704 0.000000 11 H 2.927801 5.420477 5.057688 1.019714 1.625137 12 H 3.940974 5.083968 3.488578 2.090693 2.937069 13 H 3.940468 5.083120 3.487839 2.090762 2.406241 11 12 13 11 H 0.000000 12 H 2.406495 0.000000 13 H 2.937170 1.745122 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.300354 -0.698798 0.000142 2 6 0 -0.095548 -0.176635 0.000596 3 6 0 -1.529095 -0.863133 -0.000299 4 6 0 -2.093185 0.346202 -0.000429 5 6 0 -0.680148 1.028344 0.000585 6 1 0 -0.328547 2.053580 -0.000366 7 1 0 -3.111782 0.718489 -0.000237 8 1 0 -1.888109 -1.885737 0.000318 9 7 0 2.361792 0.310829 -0.000357 10 1 0 2.243454 0.915210 -0.813078 11 1 0 2.243856 0.915717 0.812059 12 1 0 1.447586 -1.354414 0.872678 13 1 0 1.446725 -1.354525 -0.872444 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6940086 2.3468466 1.9674432 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9251729007 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.36D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000026 -0.000004 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=15840496. 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) = -249.340825515 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0097 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 -0.000039330 0.000025481 0.000014197 2 6 0.000031338 -0.000016619 0.000004300 3 6 0.000006590 0.000032023 0.000003315 4 6 -0.000006069 0.000033812 0.000001426 5 6 -0.000026868 -0.000053619 0.000002184 6 1 0.000006902 0.000023621 -0.000001546 7 1 -0.000000459 -0.000012633 -0.000001518 8 1 0.000000893 -0.000017075 0.000001425 9 7 0.000012135 -0.000006582 -0.000007877 10 1 -0.000013177 -0.000027889 0.000011202 11 1 0.000003783 0.000027212 0.000005752 12 1 0.000015444 -0.000001069 -0.000011226 13 1 0.000008818 -0.000006663 -0.000021631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053619 RMS 0.000018726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036940 RMS 0.000011075 Search for a local minimum. Step number 15 out of a maximum of 72 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 9 10 11 12 13 14 15 DE= -3.80D-07 DEPred=-2.70D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.13D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00263 0.00509 0.00529 0.01034 0.01763 Eigenvalues --- 0.01793 0.04023 0.04718 0.05102 0.06173 Eigenvalues --- 0.10041 0.10592 0.12310 0.13991 0.15955 Eigenvalues --- 0.16113 0.16644 0.18199 0.20813 0.22977 Eigenvalues --- 0.28668 0.32297 0.34692 0.34822 0.34855 Eigenvalues --- 0.34964 0.35336 0.35635 0.37037 0.38051 Eigenvalues --- 0.41735 0.48493 0.58732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.36886541D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.45663 -0.43214 0.01496 -0.03945 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00030087 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81639 0.00001 -0.00003 0.00004 0.00001 2.81639 R2 2.76830 -0.00001 0.00000 -0.00008 -0.00008 2.76822 R3 2.08113 0.00001 -0.00003 0.00005 0.00002 2.08114 R4 2.08111 0.00002 -0.00006 0.00008 0.00003 2.08114 R5 3.00362 0.00000 -0.00012 0.00009 -0.00002 3.00359 R6 2.53092 0.00001 -0.00001 -0.00000 -0.00002 2.53090 R7 2.52170 0.00001 -0.00002 0.00000 -0.00001 2.52168 R8 2.04807 0.00000 -0.00001 0.00001 0.00001 2.04808 R9 2.96512 -0.00000 -0.00014 0.00008 -0.00007 2.96505 R10 2.04941 -0.00000 0.00000 -0.00001 -0.00001 2.04939 R11 2.04818 -0.00000 0.00002 -0.00003 -0.00000 2.04818 R12 1.92696 0.00003 -0.00007 0.00010 0.00003 1.92699 R13 1.92698 0.00002 -0.00006 0.00009 0.00003 1.92701 A1 2.02325 -0.00003 0.00005 -0.00019 -0.00014 2.02312 A2 1.91086 0.00001 -0.00005 0.00011 0.00006 1.91092 A3 1.91064 0.00002 -0.00009 0.00020 0.00012 1.91076 A4 1.88988 0.00001 -0.00004 0.00010 0.00006 1.88994 A5 1.88998 0.00000 -0.00001 -0.00005 -0.00006 1.88993 A6 1.82919 -0.00001 0.00015 -0.00018 -0.00003 1.82916 A7 2.33703 0.00004 -0.00003 0.00024 0.00020 2.33723 A8 2.38045 -0.00004 0.00006 -0.00026 -0.00020 2.38025 A9 1.56571 0.00000 -0.00003 0.00003 -0.00000 1.56570 A10 1.56063 -0.00000 0.00002 -0.00003 -0.00001 1.56062 A11 2.35504 0.00000 0.00005 0.00005 0.00009 2.35514 A12 2.36751 0.00000 -0.00006 -0.00001 -0.00008 2.36743 A13 1.58410 0.00000 -0.00002 0.00003 0.00001 1.58412 A14 2.35765 -0.00000 0.00001 0.00001 0.00002 2.35767 A15 2.34143 -0.00000 0.00001 -0.00004 -0.00004 2.34140 A16 1.57274 -0.00000 0.00003 -0.00002 0.00000 1.57275 A17 2.35951 0.00000 -0.00020 0.00012 -0.00008 2.35943 A18 2.35092 0.00000 0.00018 -0.00009 0.00008 2.35101 A19 1.90147 -0.00000 -0.00003 -0.00003 -0.00005 1.90141 A20 1.90155 -0.00002 0.00011 -0.00021 -0.00010 1.90146 A21 1.84417 0.00001 -0.00010 0.00009 -0.00001 1.84416 D1 3.14029 0.00000 0.00035 0.00038 0.00073 3.14101 D2 0.00010 -0.00000 -0.00004 0.00002 -0.00002 0.00008 D3 -0.99933 0.00000 0.00029 0.00046 0.00075 -0.99858 D4 2.14367 0.00000 -0.00009 0.00010 0.00001 2.14368 D5 0.99676 0.00000 0.00039 0.00041 0.00081 0.99757 D6 -2.14343 0.00000 0.00001 0.00006 0.00006 -2.14336 D7 -1.00218 -0.00000 0.00040 -0.00026 0.00014 -1.00204 D8 1.00171 0.00000 0.00032 -0.00027 0.00005 1.00176 D9 3.12644 -0.00000 0.00046 -0.00035 0.00012 3.12656 D10 -1.15286 -0.00000 0.00039 -0.00036 0.00003 -1.15284 D11 1.15218 0.00001 0.00031 -0.00016 0.00015 1.15233 D12 -3.12713 0.00001 0.00024 -0.00018 0.00006 -3.12707 D13 -3.14052 -0.00001 -0.00023 -0.00032 -0.00055 -3.14108 D14 0.00233 -0.00001 -0.00176 -0.00006 -0.00183 0.00050 D15 0.00010 -0.00000 0.00004 -0.00007 -0.00004 0.00006 D16 -3.14023 -0.00001 -0.00149 0.00018 -0.00131 -3.14154 D17 3.14050 0.00001 0.00025 0.00032 0.00057 3.14106 D18 0.00079 -0.00001 -0.00062 -0.00006 -0.00067 0.00011 D19 -0.00008 0.00000 -0.00003 0.00006 0.00003 -0.00005 D20 -3.13979 -0.00001 -0.00090 -0.00031 -0.00121 -3.14101 D21 -0.00008 0.00000 -0.00003 0.00006 0.00003 -0.00005 D22 -3.14068 -0.00000 -0.00098 0.00014 -0.00083 -3.14152 D23 3.14023 0.00001 0.00152 -0.00020 0.00132 3.14155 D24 -0.00037 0.00000 0.00057 -0.00012 0.00046 0.00009 D25 0.00010 -0.00000 0.00004 -0.00007 -0.00004 0.00006 D26 3.13982 0.00001 0.00090 0.00030 0.00120 3.14102 D27 3.14071 0.00000 0.00097 -0.00015 0.00082 3.14153 D28 -0.00275 0.00001 0.00183 0.00022 0.00205 -0.00070 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-6.840550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4649 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1013 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5894 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3393 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3344 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5691 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0839 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0197 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0197 -DE/DX = 0.0 ! ! A1 A(2,1,9) 115.9238 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.4844 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.4716 -DE/DX = 0.0 ! ! A4 A(9,1,12) 108.2822 -DE/DX = 0.0 ! ! A5 A(9,1,13) 108.2881 -DE/DX = 0.0 ! ! A6 A(12,1,13) 104.8048 -DE/DX = 0.0 ! ! A7 A(1,2,3) 133.9019 -DE/DX = 0.0 ! ! A8 A(1,2,5) 136.3897 -DE/DX = 0.0 ! ! A9 A(3,2,5) 89.7084 -DE/DX = 0.0 ! ! A10 A(2,3,4) 89.4177 -DE/DX = 0.0 ! ! A11 A(2,3,8) 134.9339 -DE/DX = 0.0 ! ! A12 A(4,3,8) 135.6484 -DE/DX = 0.0 ! ! A13 A(3,4,5) 90.7624 -DE/DX = 0.0 ! ! A14 A(3,4,7) 135.0834 -DE/DX = 0.0 ! ! A15 A(5,4,7) 134.1542 -DE/DX = 0.0 ! ! A16 A(2,5,4) 90.1116 -DE/DX = 0.0 ! ! A17 A(2,5,6) 135.1902 -DE/DX = 0.0 ! ! A18 A(4,5,6) 134.6981 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.9459 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.9509 -DE/DX = 0.0 ! ! A21 A(10,9,11) 105.6631 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.9252 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 0.0058 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -57.2572 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 122.8234 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 57.1101 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -122.8093 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -57.4204 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 57.3935 -DE/DX = 0.0 ! ! D9 D(12,1,9,10) 179.1319 -DE/DX = 0.0 ! ! D10 D(12,1,9,11) -66.0542 -DE/DX = 0.0 ! ! D11 D(13,1,9,10) 66.0149 -DE/DX = 0.0 ! ! D12 D(13,1,9,11) -179.1711 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9388 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 0.1336 -DE/DX = 0.0 ! ! D15 D(5,2,3,4) 0.0056 -DE/DX = 0.0 ! ! D16 D(5,2,3,8) -179.922 -DE/DX = 0.0 ! ! D17 D(1,2,5,4) 179.9372 -DE/DX = 0.0 ! ! D18 D(1,2,5,6) 0.0451 -DE/DX = 0.0 ! ! D19 D(3,2,5,4) -0.0047 -DE/DX = 0.0 ! ! D20 D(3,2,5,6) -179.8969 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0048 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) -179.9477 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 179.9219 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -0.021 -DE/DX = 0.0 ! ! D25 D(3,4,5,2) 0.0057 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 179.8987 -DE/DX = 0.0 ! ! D27 D(7,4,5,2) 179.9495 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) -0.1574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081418 0.039384 -0.080955 2 6 0 0.119676 0.047364 1.395762 3 6 0 1.398375 -0.052597 2.334524 4 6 0 0.604110 0.037514 3.403033 5 6 0 -0.661076 0.136653 2.480283 6 1 0 -1.726241 0.234846 2.654963 7 1 0 0.758500 0.042435 4.476475 8 1 0 2.464702 -0.151095 2.167626 9 7 0 -1.467951 0.156029 -0.539121 10 1 0 -2.015134 -0.603722 -0.135183 11 1 0 -1.869744 1.014652 -0.163428 12 1 0 0.502432 0.855011 -0.535599 13 1 0 0.346130 -0.882823 -0.504686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490368 0.000000 3 C 2.834217 1.589446 0.000000 4 C 3.550793 2.064924 1.334425 0.000000 5 C 2.627814 1.339303 2.073258 1.569074 0.000000 6 H 3.198265 2.242353 3.154129 2.455420 1.083851 7 H 4.634182 3.146254 2.237504 1.084499 2.451296 8 H 3.402223 2.476753 1.083794 2.241340 3.154527 9 N 1.464922 2.505223 4.064134 4.455117 3.125416 10 H 2.038574 2.706496 4.249145 4.448663 3.036823 11 H 2.038642 2.706384 4.249634 4.449090 3.036605 12 H 1.101285 2.128133 3.140712 4.023862 3.311394 13 H 1.101276 2.127964 3.139682 4.022915 3.311168 6 7 8 9 10 6 H 0.000000 7 H 3.086886 0.000000 8 H 4.236797 2.877388 0.000000 9 N 3.205480 5.488733 4.783990 0.000000 10 H 2.927725 5.420144 5.057344 1.019704 0.000000 11 H 2.927801 5.420477 5.057688 1.019714 1.625137 12 H 3.940974 5.083968 3.488578 2.090693 2.937069 13 H 3.940468 5.083120 3.487839 2.090762 2.406241 11 12 13 11 H 0.000000 12 H 2.406495 0.000000 13 H 2.937170 1.745122 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.300354 -0.698798 0.000142 2 6 0 -0.095548 -0.176635 0.000596 3 6 0 -1.529095 -0.863133 -0.000299 4 6 0 -2.093185 0.346202 -0.000429 5 6 0 -0.680148 1.028344 0.000585 6 1 0 -0.328547 2.053580 -0.000366 7 1 0 -3.111782 0.718489 -0.000237 8 1 0 -1.888109 -1.885737 0.000318 9 7 0 2.361792 0.310829 -0.000357 10 1 0 2.243454 0.915210 -0.813078 11 1 0 2.243856 0.915717 0.812059 12 1 0 1.447586 -1.354414 0.872678 13 1 0 1.446725 -1.354525 -0.872444 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6940086 2.3468466 1.9674432 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31600 -10.21639 -10.19699 -10.19554 -10.19035 Alpha occ. eigenvalues -- -10.18622 -0.88766 -0.85309 -0.69928 -0.64643 Alpha occ. eigenvalues -- -0.58129 -0.50848 -0.49488 -0.48943 -0.43219 Alpha occ. eigenvalues -- -0.39092 -0.38822 -0.36250 -0.33209 -0.31831 Alpha occ. eigenvalues -- -0.23826 -0.18014 Alpha virt. eigenvalues -- -0.04358 0.07632 0.09476 0.12058 0.13791 Alpha virt. eigenvalues -- 0.14420 0.15070 0.15196 0.18161 0.19807 Alpha virt. eigenvalues -- 0.21926 0.26214 0.31783 0.35118 0.47585 Alpha virt. eigenvalues -- 0.50063 0.52552 0.54376 0.54509 0.58269 Alpha virt. eigenvalues -- 0.59824 0.62163 0.62785 0.66858 0.70185 Alpha virt. eigenvalues -- 0.71695 0.72858 0.76284 0.78599 0.81814 Alpha virt. eigenvalues -- 0.83485 0.85462 0.85991 0.88088 0.91626 Alpha virt. eigenvalues -- 0.92112 0.93669 0.95064 0.98698 1.02951 Alpha virt. eigenvalues -- 1.09528 1.16465 1.24847 1.32779 1.36816 Alpha virt. eigenvalues -- 1.42913 1.46956 1.48404 1.56570 1.58189 Alpha virt. eigenvalues -- 1.64841 1.66054 1.70610 1.80920 1.90361 Alpha virt. eigenvalues -- 1.93870 1.98199 2.01913 2.05661 2.10317 Alpha virt. eigenvalues -- 2.13389 2.18152 2.22155 2.24985 2.35049 Alpha virt. eigenvalues -- 2.37127 2.41431 2.42581 2.51407 2.55963 Alpha virt. eigenvalues -- 2.58349 2.67214 2.69442 2.80426 3.02686 Alpha virt. eigenvalues -- 3.08426 3.77420 3.99768 4.17667 4.26278 Alpha virt. eigenvalues -- 4.39045 4.64791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037378 0.338419 -0.039117 0.010351 -0.073199 -0.003509 2 C 0.338419 4.869055 0.293626 -0.082105 0.647656 -0.037571 3 C -0.039117 0.293626 5.074131 0.633180 -0.137382 0.009444 4 C 0.010351 -0.082105 0.633180 5.036315 0.268692 -0.033802 5 C -0.073199 0.647656 -0.137382 0.268692 5.186495 0.347079 6 H -0.003509 -0.037571 0.009444 -0.033802 0.347079 0.592039 7 H -0.000419 0.004121 -0.033751 0.342770 -0.030051 0.001177 8 H -0.000072 -0.033157 0.349160 -0.041129 0.009528 -0.000412 9 N 0.342196 -0.058569 0.003568 0.000155 -0.005435 0.002982 10 H -0.046177 -0.000433 0.000051 -0.000052 0.003689 0.000806 11 H -0.046167 -0.000443 0.000049 -0.000051 0.003680 0.000800 12 H 0.362428 -0.045704 0.002844 0.000011 0.000545 0.000041 13 H 0.362513 -0.045770 0.002839 0.000019 0.000510 0.000039 7 8 9 10 11 12 1 C -0.000419 -0.000072 0.342196 -0.046177 -0.046167 0.362428 2 C 0.004121 -0.033157 -0.058569 -0.000433 -0.000443 -0.045704 3 C -0.033751 0.349160 0.003568 0.000051 0.000049 0.002844 4 C 0.342770 -0.041129 0.000155 -0.000052 -0.000051 0.000011 5 C -0.030051 0.009528 -0.005435 0.003689 0.003680 0.000545 6 H 0.001177 -0.000412 0.002982 0.000806 0.000800 0.000041 7 H 0.582836 -0.001440 0.000006 0.000001 0.000001 0.000008 8 H -0.001440 0.584561 -0.000029 0.000001 0.000001 0.000245 9 N 0.000006 -0.000029 6.854081 0.315129 0.315147 -0.035467 10 H 0.000001 0.000001 0.315129 0.463421 -0.036470 0.007133 11 H 0.000001 0.000001 0.315147 -0.036470 0.463398 -0.006424 12 H 0.000008 0.000245 -0.035467 0.007133 -0.006424 0.595815 13 H 0.000008 0.000240 -0.035427 -0.006434 0.007131 -0.041516 13 1 C 0.362513 2 C -0.045770 3 C 0.002839 4 C 0.000019 5 C 0.000510 6 H 0.000039 7 H 0.000008 8 H 0.000240 9 N -0.035427 10 H -0.006434 11 H 0.007131 12 H -0.041516 13 H 0.595808 Mulliken charges: 1 1 C -0.244624 2 C 0.150874 3 C -0.158640 4 C -0.134354 5 C -0.221807 6 H 0.120888 7 H 0.134734 8 H 0.132503 9 N -0.698338 10 H 0.299335 11 H 0.299349 12 H 0.160040 13 H 0.160040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075455 2 C 0.150874 3 C -0.026136 4 C 0.000381 5 C -0.100919 9 N -0.099654 Electronic spatial extent (au): = 622.8447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9398 Y= 0.5171 Z= -0.0004 Tot= 1.0727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5691 YY= -31.8563 ZZ= -36.3987 XY= 1.6361 XZ= 0.0001 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2944 YY= 4.4184 ZZ= -0.1240 XY= 1.6361 XZ= 0.0001 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4946 YYY= 1.7689 ZZZ= -0.0041 XYY= 3.2732 XXY= 6.7026 XXZ= 0.0077 XZZ= 8.6989 YZZ= 0.6545 YYZ= -0.0016 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.0697 YYYY= -158.3971 ZZZZ= -47.7079 XXXY= 6.8801 XXXZ= 0.0127 YYYX= 10.7092 YYYZ= -0.0103 ZZZX= -0.0098 ZZZY= -0.0071 XXYY= -116.0345 XXZZ= -107.7562 YYZZ= -36.0470 XXYZ= -0.0041 YYXZ= -0.0013 ZZXY= 2.4034 N-N= 2.089251729007D+02 E-N=-9.959888867039D+02 KE= 2.469462886237D+02 B after Tr= -0.032064 -0.077486 0.121502 Rot= 0.999819 -0.000250 0.005110 -0.018308 Ang= -2.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,2,B4,3,A3,4,D2,0 H,5,B5,2,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,5,D5,0 N,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.49036765 B2=1.5894456 B3=1.33442451 B4=1.33930298 B5=1.08385081 B6=1.08449872 B7=1.08379407 B8=1.4649218 B9=1.01970445 B10=1.01971434 B11=1.10128487 B12=1.10127645 A1=133.90187829 A2=89.41765408 A3=89.7083609 A4=135.19022915 A5=135.08337046 A6=134.93394452 A7=115.92383669 A8=108.94591941 A9=108.95093598 A10=109.48442067 A11=109.47157289 D1=-179.93882553 D2=0.00558013 D3=-179.89687124 D4=-179.94771947 D5=-179.92202443 D6=179.92521062 D7=-57.42043808 D8=57.39347704 D9=-57.25722748 D10=57.11010155 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C5H7N1\AVANAARTSEN\09-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H7N\\0,1\C,-0.0 814176437,0.0393840409,-0.0809553832\C,0.1196761623,0.0473636862,1.395 7616946\C,1.398375149,-0.0525971832,2.3345236657\C,0.6041104349,0.0375 141158,3.4030330497\C,-0.6610756381,0.1366529599,2.4802830331\H,-1.726 2411275,0.2348464071,2.6549630683\H,0.7584998848,0.0424350478,4.476474 7802\H,2.4647019084,-0.1510954247,2.167625696\N,-1.4679505914,0.156029 0778,-0.5391214957\H,-2.015134207,-0.6037217252,-0.1351834038\H,-1.869 7443922,1.014652252,-0.1634283634\H,0.5024319827,0.8550109256,-0.53559 89339\H,0.346129749,-0.8828228385,-0.5046858556\\Version=ES64L-G16RevB .01\State=1-A\HF=-249.3408255\RMSD=1.971e-09\RMSF=1.873e-05\Dipole=-0. 0038749,0.0075434,0.4219524\Quadrupole=2.8215919,-0.0633201,-2.7582719 ,-0.2961781,-2.0208005,0.1349132\PG=C01 [X(C5H7N1)]\\@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 13 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 13 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:49:18 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" ----- C5H7N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0814176437,0.0393840409,-0.0809553832 C,0,0.1196761623,0.0473636862,1.3957616946 C,0,1.398375149,-0.0525971832,2.3345236657 C,0,0.6041104349,0.0375141158,3.4030330497 C,0,-0.6610756381,0.1366529599,2.4802830331 H,0,-1.7262411275,0.2348464071,2.6549630683 H,0,0.7584998848,0.0424350478,4.4764747802 H,0,2.4647019084,-0.1510954247,2.167625696 N,0,-1.4679505914,0.1560290778,-0.5391214957 H,0,-2.015134207,-0.6037217252,-0.1351834038 H,0,-1.8697443922,1.014652252,-0.1634283634 H,0,0.5024319827,0.8550109256,-0.5355989339 H,0,0.346129749,-0.8828228385,-0.5046858556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.4649 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1013 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5894 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.3393 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3344 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5691 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0197 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0197 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 115.9238 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.4844 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.4716 calculate D2E/DX2 analytically ! ! A4 A(9,1,12) 108.2822 calculate D2E/DX2 analytically ! ! A5 A(9,1,13) 108.2881 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 104.8048 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 133.9019 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 136.3897 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 89.7084 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 89.4177 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 134.9339 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 135.6484 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 90.7624 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 135.0834 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 134.1542 calculate D2E/DX2 analytically ! ! A16 A(2,5,4) 90.1116 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 135.1902 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 134.6981 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.9459 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.9509 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 105.6631 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 179.9252 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) 0.0058 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -57.2572 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 122.8234 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 57.1101 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,5) -122.8093 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -57.4204 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 57.3935 calculate D2E/DX2 analytically ! ! D9 D(12,1,9,10) 179.1319 calculate D2E/DX2 analytically ! ! D10 D(12,1,9,11) -66.0542 calculate D2E/DX2 analytically ! ! D11 D(13,1,9,10) 66.0149 calculate D2E/DX2 analytically ! ! D12 D(13,1,9,11) -179.1711 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.9388 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 0.1336 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,4) 0.0056 calculate D2E/DX2 analytically ! ! D16 D(5,2,3,8) -179.922 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,4) 179.9372 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,6) 0.0451 calculate D2E/DX2 analytically ! ! D19 D(3,2,5,4) -0.0047 calculate D2E/DX2 analytically ! ! D20 D(3,2,5,6) -179.8969 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0048 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) -179.9477 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 179.9219 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -0.021 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,2) 0.0057 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 179.8987 calculate D2E/DX2 analytically ! ! D27 D(7,4,5,2) 179.9495 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,6) -0.1574 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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 -0.081418 0.039384 -0.080955 2 6 0 0.119676 0.047364 1.395762 3 6 0 1.398375 -0.052597 2.334524 4 6 0 0.604110 0.037514 3.403033 5 6 0 -0.661076 0.136653 2.480283 6 1 0 -1.726241 0.234846 2.654963 7 1 0 0.758500 0.042435 4.476475 8 1 0 2.464702 -0.151095 2.167626 9 7 0 -1.467951 0.156029 -0.539121 10 1 0 -2.015134 -0.603722 -0.135183 11 1 0 -1.869744 1.014652 -0.163428 12 1 0 0.502432 0.855011 -0.535599 13 1 0 0.346130 -0.882823 -0.504686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490368 0.000000 3 C 2.834217 1.589446 0.000000 4 C 3.550793 2.064924 1.334425 0.000000 5 C 2.627814 1.339303 2.073258 1.569074 0.000000 6 H 3.198265 2.242353 3.154129 2.455420 1.083851 7 H 4.634182 3.146254 2.237504 1.084499 2.451296 8 H 3.402223 2.476753 1.083794 2.241340 3.154527 9 N 1.464922 2.505223 4.064134 4.455117 3.125416 10 H 2.038574 2.706496 4.249145 4.448663 3.036823 11 H 2.038642 2.706384 4.249634 4.449090 3.036605 12 H 1.101285 2.128133 3.140712 4.023862 3.311394 13 H 1.101276 2.127964 3.139682 4.022915 3.311168 6 7 8 9 10 6 H 0.000000 7 H 3.086886 0.000000 8 H 4.236797 2.877388 0.000000 9 N 3.205480 5.488733 4.783990 0.000000 10 H 2.927725 5.420144 5.057344 1.019704 0.000000 11 H 2.927801 5.420477 5.057688 1.019714 1.625137 12 H 3.940974 5.083968 3.488578 2.090693 2.937069 13 H 3.940468 5.083120 3.487839 2.090762 2.406241 11 12 13 11 H 0.000000 12 H 2.406495 0.000000 13 H 2.937170 1.745122 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 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 1.300354 -0.698798 0.000142 2 6 0 -0.095548 -0.176635 0.000596 3 6 0 -1.529095 -0.863133 -0.000299 4 6 0 -2.093185 0.346202 -0.000429 5 6 0 -0.680148 1.028344 0.000585 6 1 0 -0.328547 2.053580 -0.000366 7 1 0 -3.111782 0.718489 -0.000237 8 1 0 -1.888109 -1.885737 0.000318 9 7 0 2.361792 0.310829 -0.000357 10 1 0 2.243454 0.915210 -0.813078 11 1 0 2.243856 0.915717 0.812059 12 1 0 1.447586 -1.354414 0.872678 13 1 0 1.446725 -1.354525 -0.872444 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6940086 2.3468466 1.9674432 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9251729007 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 104 RedAO= T EigKep= 5.36D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610482/Gau-32564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=15840496. 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) = -249.340825515 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.10422856D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=15850160. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.30D-15 2.38D-09 XBig12= 5.99D+01 3.71D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.30D-15 2.38D-09 XBig12= 5.72D+00 5.23D-01. 39 vectors produced by pass 2 Test12= 4.30D-15 2.38D-09 XBig12= 7.33D-02 7.41D-02. 39 vectors produced by pass 3 Test12= 4.30D-15 2.38D-09 XBig12= 1.50D-04 2.13D-03. 39 vectors produced by pass 4 Test12= 4.30D-15 2.38D-09 XBig12= 1.36D-07 6.43D-05. 24 vectors produced by pass 5 Test12= 4.30D-15 2.38D-09 XBig12= 1.22D-10 2.03D-06. 3 vectors produced by pass 6 Test12= 4.30D-15 2.38D-09 XBig12= 1.12D-13 8.99D-08. 1 vectors produced by pass 7 Test12= 4.30D-15 2.38D-09 XBig12= 8.90D-17 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 223 with 42 vectors. Isotropic polarizability for W= 0.000000 52.62 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31600 -10.21639 -10.19699 -10.19554 -10.19035 Alpha occ. eigenvalues -- -10.18622 -0.88766 -0.85309 -0.69928 -0.64643 Alpha occ. eigenvalues -- -0.58129 -0.50848 -0.49488 -0.48943 -0.43219 Alpha occ. eigenvalues -- -0.39092 -0.38822 -0.36250 -0.33209 -0.31831 Alpha occ. eigenvalues -- -0.23826 -0.18014 Alpha virt. eigenvalues -- -0.04358 0.07632 0.09476 0.12058 0.13791 Alpha virt. eigenvalues -- 0.14420 0.15070 0.15196 0.18161 0.19807 Alpha virt. eigenvalues -- 0.21926 0.26214 0.31783 0.35118 0.47585 Alpha virt. eigenvalues -- 0.50063 0.52552 0.54376 0.54509 0.58269 Alpha virt. eigenvalues -- 0.59823 0.62163 0.62785 0.66858 0.70185 Alpha virt. eigenvalues -- 0.71695 0.72858 0.76284 0.78599 0.81814 Alpha virt. eigenvalues -- 0.83485 0.85462 0.85991 0.88088 0.91626 Alpha virt. eigenvalues -- 0.92112 0.93669 0.95064 0.98698 1.02951 Alpha virt. eigenvalues -- 1.09528 1.16465 1.24847 1.32779 1.36816 Alpha virt. eigenvalues -- 1.42913 1.46956 1.48404 1.56570 1.58189 Alpha virt. eigenvalues -- 1.64841 1.66054 1.70610 1.80920 1.90361 Alpha virt. eigenvalues -- 1.93870 1.98199 2.01913 2.05661 2.10317 Alpha virt. eigenvalues -- 2.13389 2.18152 2.22155 2.24985 2.35049 Alpha virt. eigenvalues -- 2.37127 2.41431 2.42581 2.51407 2.55963 Alpha virt. eigenvalues -- 2.58349 2.67214 2.69442 2.80426 3.02686 Alpha virt. eigenvalues -- 3.08426 3.77420 3.99768 4.17667 4.26278 Alpha virt. eigenvalues -- 4.39045 4.64791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037378 0.338419 -0.039117 0.010351 -0.073199 -0.003509 2 C 0.338419 4.869055 0.293626 -0.082105 0.647656 -0.037571 3 C -0.039117 0.293626 5.074131 0.633180 -0.137382 0.009444 4 C 0.010351 -0.082105 0.633180 5.036315 0.268692 -0.033802 5 C -0.073199 0.647656 -0.137382 0.268692 5.186495 0.347079 6 H -0.003509 -0.037571 0.009444 -0.033802 0.347079 0.592039 7 H -0.000419 0.004121 -0.033751 0.342770 -0.030051 0.001177 8 H -0.000072 -0.033157 0.349160 -0.041129 0.009528 -0.000412 9 N 0.342196 -0.058569 0.003568 0.000155 -0.005435 0.002982 10 H -0.046177 -0.000433 0.000051 -0.000052 0.003689 0.000806 11 H -0.046167 -0.000443 0.000049 -0.000051 0.003680 0.000800 12 H 0.362428 -0.045704 0.002844 0.000011 0.000545 0.000041 13 H 0.362513 -0.045770 0.002839 0.000019 0.000510 0.000039 7 8 9 10 11 12 1 C -0.000419 -0.000072 0.342196 -0.046177 -0.046167 0.362428 2 C 0.004121 -0.033157 -0.058569 -0.000433 -0.000443 -0.045704 3 C -0.033751 0.349160 0.003568 0.000051 0.000049 0.002844 4 C 0.342770 -0.041129 0.000155 -0.000052 -0.000051 0.000011 5 C -0.030051 0.009528 -0.005435 0.003689 0.003680 0.000545 6 H 0.001177 -0.000412 0.002982 0.000806 0.000800 0.000041 7 H 0.582836 -0.001440 0.000006 0.000001 0.000001 0.000008 8 H -0.001440 0.584560 -0.000029 0.000001 0.000001 0.000245 9 N 0.000006 -0.000029 6.854081 0.315129 0.315147 -0.035467 10 H 0.000001 0.000001 0.315129 0.463421 -0.036470 0.007133 11 H 0.000001 0.000001 0.315147 -0.036470 0.463398 -0.006424 12 H 0.000008 0.000245 -0.035467 0.007133 -0.006424 0.595815 13 H 0.000008 0.000240 -0.035427 -0.006434 0.007131 -0.041516 13 1 C 0.362513 2 C -0.045770 3 C 0.002839 4 C 0.000019 5 C 0.000510 6 H 0.000039 7 H 0.000008 8 H 0.000240 9 N -0.035427 10 H -0.006434 11 H 0.007131 12 H -0.041516 13 H 0.595808 Mulliken charges: 1 1 C -0.244624 2 C 0.150874 3 C -0.158640 4 C -0.134354 5 C -0.221807 6 H 0.120888 7 H 0.134734 8 H 0.132503 9 N -0.698338 10 H 0.299335 11 H 0.299349 12 H 0.160040 13 H 0.160040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075455 2 C 0.150874 3 C -0.026136 4 C 0.000381 5 C -0.100919 9 N -0.099654 APT charges: 1 1 C 0.371541 2 C 0.037923 3 C -0.119739 4 C 0.015363 5 C -0.130754 6 H 0.041745 7 H 0.031077 8 H 0.038442 9 N -0.468695 10 H 0.138993 11 H 0.139042 12 H -0.047487 13 H -0.047449 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.276604 2 C 0.037923 3 C -0.081297 4 C 0.046440 5 C -0.089010 9 N -0.190660 Electronic spatial extent (au): = 622.8447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9398 Y= 0.5171 Z= -0.0004 Tot= 1.0727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5691 YY= -31.8563 ZZ= -36.3987 XY= 1.6361 XZ= 0.0001 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2944 YY= 4.4184 ZZ= -0.1240 XY= 1.6361 XZ= 0.0001 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4946 YYY= 1.7689 ZZZ= -0.0041 XYY= 3.2732 XXY= 6.7026 XXZ= 0.0077 XZZ= 8.6989 YZZ= 0.6545 YYZ= -0.0016 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.0697 YYYY= -158.3971 ZZZZ= -47.7079 XXXY= 6.8801 XXXZ= 0.0127 YYYX= 10.7092 YYYZ= -0.0103 ZZZX= -0.0098 ZZZY= -0.0071 XXYY= -116.0345 XXZZ= -107.7562 YYZZ= -36.0470 XXYZ= -0.0041 YYXZ= -0.0013 ZZXY= 2.4034 N-N= 2.089251729007D+02 E-N=-9.959888874691D+02 KE= 2.469462888998D+02 Exact polarizability: 64.011 -4.184 61.747 0.001 -0.003 32.100 Approx polarizability: 82.880 -16.058 106.378 0.000 0.001 47.805 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 --- -6.8500 -4.0195 -3.4376 -0.0007 0.0008 0.0008 Low frequencies --- 112.6623 186.8633 216.1381 Diagonal vibrational polarizability: 10.1101129 2.6931482 26.5320474 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 -- 112.6622 186.8633 216.1378 Red. masses -- 2.8370 3.5226 1.8014 Frc consts -- 0.0212 0.0725 0.0496 IR Inten -- 0.0320 3.0782 4.1882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.17 -0.06 0.08 0.00 -0.00 0.00 -0.07 2 6 0.00 0.00 -0.14 -0.01 0.20 -0.00 -0.00 0.00 0.19 3 6 -0.00 -0.00 0.15 0.11 -0.02 -0.00 0.00 -0.00 0.08 4 6 -0.00 -0.00 0.10 -0.09 -0.12 0.00 0.00 -0.00 -0.15 5 6 0.00 0.00 -0.19 -0.19 0.12 0.00 -0.00 0.00 0.02 6 1 -0.00 -0.00 -0.32 -0.36 0.18 0.00 -0.00 0.00 -0.15 7 1 -0.00 -0.00 0.22 -0.16 -0.29 0.00 -0.00 -0.00 -0.36 8 1 -0.00 0.00 0.33 0.28 -0.08 -0.00 0.00 -0.00 0.15 9 7 0.00 0.00 0.20 0.20 -0.19 0.00 0.00 -0.00 -0.04 10 1 0.16 0.15 0.29 0.38 -0.16 -0.00 -0.29 0.33 0.25 11 1 -0.16 -0.15 0.29 0.38 -0.16 0.00 0.29 -0.33 0.25 12 1 -0.09 -0.22 -0.32 -0.20 0.04 -0.01 0.16 -0.19 -0.25 13 1 0.09 0.22 -0.32 -0.20 0.04 0.01 -0.16 0.19 -0.24 4 5 6 A A A Frequencies -- 323.6581 407.6238 545.8681 Red. masses -- 1.2552 3.8416 1.9637 Frc consts -- 0.0775 0.3761 0.3448 IR Inten -- 72.9237 4.0085 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.15 -0.10 0.00 0.00 -0.00 -0.04 2 6 0.00 -0.00 -0.08 0.04 0.11 -0.00 0.00 0.00 -0.18 3 6 -0.00 0.00 -0.04 0.29 0.02 -0.00 -0.00 0.00 0.20 4 6 -0.00 0.00 0.06 0.11 -0.07 0.00 -0.00 -0.00 -0.08 5 6 -0.00 -0.00 -0.06 0.08 0.13 -0.00 0.00 0.00 0.08 6 1 -0.00 0.00 0.05 0.03 0.15 -0.00 -0.00 0.00 0.63 7 1 -0.00 0.00 0.19 0.05 -0.22 0.00 -0.00 0.00 -0.64 8 1 -0.00 0.00 -0.05 0.48 -0.05 0.00 0.00 -0.00 -0.11 9 7 0.00 -0.00 -0.04 -0.27 -0.04 0.00 -0.00 0.00 0.00 10 1 -0.43 0.36 0.29 -0.40 -0.06 0.01 -0.00 0.05 0.03 11 1 0.43 -0.36 0.29 -0.40 -0.06 -0.01 0.00 -0.05 0.03 12 1 -0.03 0.16 0.19 -0.22 -0.11 0.01 -0.13 0.13 0.09 13 1 0.03 -0.16 0.19 -0.22 -0.11 -0.01 0.13 -0.13 0.09 7 8 9 A A A Frequencies -- 586.8583 700.0349 701.1076 Red. masses -- 1.3093 3.0560 1.3697 Frc consts -- 0.2657 0.8824 0.3967 IR Inten -- 46.6788 18.8932 27.2684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.21 0.23 -0.01 -0.03 0.03 0.04 2 6 -0.00 -0.00 -0.06 -0.11 -0.04 -0.02 -0.01 -0.01 0.06 3 6 0.00 -0.00 -0.03 -0.03 -0.14 0.00 -0.00 -0.02 -0.00 4 6 0.00 0.00 -0.12 0.19 -0.03 0.00 0.02 -0.00 -0.00 5 6 -0.00 -0.00 0.09 0.12 -0.01 0.04 0.02 -0.00 -0.16 6 1 0.00 0.00 0.16 0.34 -0.10 -0.25 0.04 -0.01 0.88 7 1 0.00 -0.00 0.45 0.23 0.09 -0.06 0.03 0.01 0.20 8 1 -0.00 0.00 0.86 -0.13 -0.10 -0.01 -0.02 -0.01 0.02 9 7 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 10 1 0.00 0.01 0.01 0.42 0.02 -0.02 0.01 -0.07 -0.05 11 1 -0.00 -0.01 0.01 0.39 -0.02 0.05 0.09 0.07 -0.05 12 1 -0.04 0.05 0.04 -0.28 0.24 0.01 0.07 -0.17 -0.13 13 1 0.04 -0.05 0.04 -0.22 0.13 0.06 -0.14 0.22 -0.12 10 11 12 A A A Frequencies -- 767.8217 853.5515 907.2714 Red. masses -- 2.5715 1.3952 1.4084 Frc consts -- 0.8932 0.5989 0.6830 IR Inten -- 3.3694 0.0070 0.8857 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.14 2 6 0.11 0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.12 3 6 -0.11 -0.13 -0.00 -0.00 -0.00 0.12 0.00 0.00 -0.02 4 6 0.24 0.03 0.00 0.00 0.00 -0.14 0.00 0.00 0.01 5 6 -0.16 0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.05 6 1 -0.59 0.16 -0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.21 7 1 0.36 0.35 -0.00 0.00 0.00 0.76 0.00 0.00 0.02 8 1 -0.38 -0.04 0.00 -0.00 -0.00 -0.61 0.00 0.00 0.01 9 7 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.19 -0.02 0.02 0.02 0.01 0.01 0.34 0.21 0.11 11 1 -0.19 -0.02 -0.02 -0.02 -0.01 0.01 -0.34 -0.21 0.11 12 1 -0.05 -0.05 0.01 -0.00 0.03 0.02 0.03 0.48 0.23 13 1 -0.05 -0.05 -0.01 0.00 -0.03 0.02 -0.02 -0.48 0.23 13 14 15 A A A Frequencies -- 919.9032 956.8392 1059.5010 Red. masses -- 2.2948 2.4832 1.5813 Frc consts -- 1.1441 1.3395 1.0459 IR Inten -- 124.7120 100.4527 5.3215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.00 0.14 -0.04 -0.00 0.03 -0.10 0.00 2 6 -0.08 0.04 0.00 0.03 0.09 0.00 -0.15 -0.03 0.00 3 6 -0.09 -0.10 -0.00 -0.11 -0.09 -0.00 -0.02 -0.06 -0.00 4 6 -0.01 -0.07 -0.00 -0.04 -0.09 -0.00 0.01 0.02 -0.00 5 6 0.11 0.15 -0.00 0.10 0.18 0.00 0.00 0.10 -0.00 6 1 0.32 0.09 0.00 0.18 0.17 0.00 -0.15 0.15 0.00 7 1 -0.07 -0.21 0.00 -0.16 -0.37 0.00 0.17 0.47 0.00 8 1 -0.19 -0.07 -0.00 -0.44 0.02 -0.00 0.65 -0.29 0.00 9 7 0.19 0.04 -0.00 -0.16 -0.02 0.00 0.01 0.05 -0.00 10 1 -0.56 0.10 0.10 0.41 -0.09 -0.09 0.21 0.03 -0.04 11 1 -0.56 0.09 -0.10 0.41 -0.09 0.09 0.20 0.03 0.04 12 1 -0.12 -0.04 0.02 0.20 -0.02 0.01 0.16 -0.07 0.00 13 1 -0.12 -0.05 -0.02 0.20 -0.02 -0.01 0.16 -0.07 -0.00 16 17 18 A A A Frequencies -- 1096.7895 1136.8041 1181.2217 Red. masses -- 1.8257 2.0703 1.1887 Frc consts -- 1.2940 1.5763 0.9772 IR Inten -- 0.3071 11.3820 0.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 -0.00 0.10 0.16 -0.00 0.00 -0.00 -0.09 2 6 0.09 0.08 0.00 -0.12 -0.11 0.00 -0.00 0.00 0.08 3 6 -0.06 -0.07 -0.00 -0.02 0.02 0.00 0.00 0.00 -0.01 4 6 -0.11 -0.02 -0.00 0.06 0.04 0.00 0.00 -0.00 -0.00 5 6 0.02 -0.02 0.00 0.06 0.04 -0.00 -0.00 0.00 -0.02 6 1 0.44 -0.16 0.00 -0.55 0.24 -0.00 0.01 -0.00 0.04 7 1 0.10 0.58 0.00 -0.08 -0.35 -0.00 0.00 0.00 0.02 8 1 0.36 -0.23 0.00 0.14 -0.02 0.00 -0.00 0.00 -0.00 9 7 -0.05 -0.10 0.00 -0.03 -0.13 0.00 -0.00 -0.00 0.03 10 1 -0.26 -0.08 0.03 -0.31 -0.09 0.06 -0.32 -0.21 -0.08 11 1 -0.26 -0.08 -0.03 -0.31 -0.09 -0.06 0.32 0.21 -0.08 12 1 0.01 0.11 0.00 0.25 0.17 -0.02 -0.57 0.05 0.05 13 1 0.01 0.11 -0.00 0.25 0.17 0.02 0.58 -0.05 0.05 19 20 21 A A A Frequencies -- 1184.6990 1245.8201 1391.2671 Red. masses -- 2.1165 1.4820 1.4741 Frc consts -- 1.7502 1.3552 1.6811 IR Inten -- 0.6252 33.0424 19.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 -0.02 0.02 0.00 -0.18 -0.03 -0.00 2 6 -0.17 0.00 -0.00 -0.03 -0.04 -0.00 0.07 0.04 -0.00 3 6 0.12 0.02 0.00 0.12 0.00 0.00 -0.02 -0.00 -0.00 4 6 0.09 -0.01 0.00 -0.10 -0.10 -0.00 -0.00 -0.00 -0.00 5 6 -0.19 0.04 0.00 0.07 0.03 0.00 0.00 -0.01 0.00 6 1 0.71 -0.28 -0.00 -0.33 0.18 -0.00 0.03 -0.01 -0.00 7 1 0.14 0.07 -0.00 0.17 0.65 0.00 -0.01 -0.04 -0.00 8 1 -0.32 0.18 -0.00 -0.55 0.23 -0.00 0.03 -0.02 0.00 9 7 -0.01 -0.04 -0.00 0.01 -0.01 -0.00 0.02 -0.03 0.00 10 1 -0.07 -0.03 0.01 -0.02 0.01 0.01 -0.01 0.06 0.05 11 1 -0.08 -0.04 -0.01 -0.02 0.01 -0.01 -0.01 0.06 -0.06 12 1 0.28 0.04 -0.00 0.06 0.03 -0.00 0.67 0.15 -0.02 13 1 0.25 0.04 -0.00 0.06 0.03 0.00 0.67 0.15 0.02 22 23 24 A A A Frequencies -- 1392.0000 1495.7519 1647.4749 Red. masses -- 1.2009 1.0875 6.3021 Frc consts -- 1.3710 1.4335 10.0780 IR Inten -- 0.2483 3.3453 1.1708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.08 0.02 -0.08 -0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.02 -0.01 0.01 -0.00 0.04 -0.06 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.25 -0.42 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.17 0.46 -0.00 5 6 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.03 0.05 -0.00 6 1 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.05 0.05 -0.00 7 1 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.49 -0.13 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.40 -0.30 -0.00 9 7 0.00 -0.00 -0.09 -0.00 -0.01 0.00 0.00 0.00 -0.00 10 1 0.36 0.30 0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.36 -0.30 0.08 0.01 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.45 -0.25 -0.02 -0.10 0.53 0.45 0.01 0.04 0.03 13 1 0.45 0.25 -0.02 -0.10 0.53 -0.45 0.01 0.04 -0.03 25 26 27 A A A Frequencies -- 1703.0218 1717.1290 3007.6596 Red. masses -- 1.1526 5.2801 1.0595 Frc consts -- 1.9695 9.1727 5.6471 IR Inten -- 10.6857 9.1704 39.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.08 -0.05 -0.00 -0.02 0.07 -0.00 2 6 0.03 -0.05 0.00 -0.27 0.40 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.03 -0.04 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.01 0.00 0.00 0.05 -0.00 -0.00 -0.00 -0.00 5 6 -0.03 0.04 -0.00 0.19 -0.32 0.00 0.00 -0.00 -0.00 6 1 0.05 0.03 0.00 -0.33 -0.23 -0.00 -0.00 -0.00 0.00 7 1 0.01 0.01 0.00 -0.07 -0.09 -0.00 0.00 -0.00 0.00 8 1 0.02 -0.00 0.00 -0.12 -0.00 -0.00 0.00 0.01 -0.00 9 7 -0.02 -0.07 0.00 -0.02 -0.04 0.00 0.00 -0.00 0.00 10 1 0.09 0.56 0.41 0.04 0.33 0.25 -0.00 0.01 -0.01 11 1 0.09 0.56 -0.41 0.04 0.33 -0.25 -0.00 0.01 0.01 12 1 -0.07 -0.01 0.01 0.12 -0.13 -0.08 0.10 -0.40 0.57 13 1 -0.07 -0.01 -0.01 0.12 -0.13 0.08 0.10 -0.40 -0.57 28 29 30 A A A Frequencies -- 3029.3552 3216.8908 3237.9047 Red. masses -- 1.1016 1.0827 1.0980 Frc consts -- 5.9564 6.6014 6.7823 IR Inten -- 26.8535 11.3921 15.4046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 3 6 0.00 0.00 0.00 0.02 0.04 -0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 -0.00 -0.06 0.02 0.00 0.01 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.02 -0.08 0.00 6 1 0.00 0.00 -0.00 0.09 0.28 -0.00 0.30 0.88 -0.00 7 1 -0.00 0.00 0.00 0.71 -0.26 -0.00 -0.10 0.03 0.00 8 1 -0.00 -0.00 0.00 -0.19 -0.55 0.00 0.11 0.32 -0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.10 -0.42 0.55 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.10 0.42 0.55 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 3254.7468 3458.1478 3540.8895 Red. masses -- 1.1159 1.0494 1.0920 Frc consts -- 6.9651 7.3937 8.0669 IR Inten -- 13.6357 0.7433 0.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.07 -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.60 -0.22 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.24 0.70 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 -0.06 -0.00 -0.00 0.00 -0.08 10 1 0.00 -0.00 0.00 -0.06 0.39 -0.58 0.08 -0.42 0.56 11 1 0.00 -0.00 -0.00 -0.06 0.39 0.58 -0.08 0.42 0.56 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 13 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 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 Molecular mass: 81.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 168.761899 769.006873 917.302831 X 0.999988 0.004933 -0.000003 Y -0.004933 0.999988 -0.000054 Z 0.000003 0.000054 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51323 0.11263 0.09442 Rotational constants (GHZ): 10.69401 2.34685 1.96744 Zero-point vibrational energy 282218.7 (Joules/Mol) 67.45188 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.10 268.85 310.97 465.67 586.48 (Kelvin) 785.38 844.36 1007.19 1008.74 1104.72 1228.07 1305.36 1323.54 1376.68 1524.39 1578.04 1635.61 1699.51 1704.52 1792.46 2001.72 2002.78 2152.05 2370.35 2450.27 2470.57 4327.35 4358.57 4628.39 4658.62 4682.85 4975.50 5094.55 Zero-point correction= 0.107491 (Hartree/Particle) Thermal correction to Energy= 0.113882 Thermal correction to Enthalpy= 0.114826 Thermal correction to Gibbs Free Energy= 0.077830 Sum of electronic and zero-point Energies= -249.233334 Sum of electronic and thermal Energies= -249.226944 Sum of electronic and thermal Enthalpies= -249.226000 Sum of electronic and thermal Free Energies= -249.262995 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.462 23.052 77.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.092 Rotational 0.889 2.981 26.279 Vibrational 69.684 17.090 12.493 Vibration 1 0.607 1.939 3.223 Vibration 2 0.632 1.858 2.259 Vibration 3 0.645 1.816 1.991 Vibration 4 0.708 1.628 1.292 Vibration 5 0.772 1.454 0.935 Vibration 6 0.901 1.149 0.553 Vibration 7 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.158712D-35 -35.799389 -82.431139 Total V=0 0.439728D+14 13.643184 31.414592 Vib (Bot) 0.447982D-48 -48.348740 -111.327087 Vib (Bot) 1 0.181689D+01 0.259328 0.597124 Vib (Bot) 2 0.107226D+01 0.030302 0.069772 Vib (Bot) 3 0.916643D+00 -0.037800 -0.087037 Vib (Bot) 4 0.579530D+00 -0.236924 -0.545538 Vib (Bot) 5 0.434803D+00 -0.361708 -0.832863 Vib (Bot) 6 0.288630D+00 -0.539658 -1.242609 Vib (Bot) 7 0.257871D+00 -0.588597 -1.355295 Vib (V=0) 0.124118D+02 1.093833 2.518644 Vib (V=0) 1 0.238443D+01 0.377385 0.868960 Vib (V=0) 2 0.168311D+01 0.226113 0.520643 Vib (V=0) 3 0.154414D+01 0.188687 0.434469 Vib (V=0) 4 0.126541D+01 0.102232 0.235397 Vib (V=0) 5 0.116261D+01 0.065434 0.150668 Vib (V=0) 6 0.107733D+01 0.032348 0.074484 Vib (V=0) 7 0.106258D+01 0.026362 0.060701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286844D+08 7.457646 17.171866 Rotational 0.123511D+06 5.091704 11.724082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039330 0.000025474 0.000014202 2 6 0.000031334 -0.000016617 0.000004279 3 6 0.000006612 0.000032022 0.000003288 4 6 -0.000006080 0.000033813 0.000001458 5 6 -0.000026880 -0.000053616 0.000002180 6 1 0.000006904 0.000023621 -0.000001544 7 1 -0.000000458 -0.000012634 -0.000001516 8 1 0.000000893 -0.000017076 0.000001428 9 7 0.000012137 -0.000006584 -0.000007873 10 1 -0.000013177 -0.000027887 0.000011201 11 1 0.000003782 0.000027212 0.000005752 12 1 0.000015445 -0.000001068 -0.000011226 13 1 0.000008817 -0.000006659 -0.000021629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053616 RMS 0.000018726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036940 RMS 0.000011075 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 --- 0.00262 0.00425 0.00482 0.00691 0.00881 Eigenvalues --- 0.01158 0.03552 0.04884 0.05171 0.05289 Eigenvalues --- 0.08218 0.08587 0.09077 0.09357 0.10279 Eigenvalues --- 0.10688 0.12579 0.15154 0.19258 0.21204 Eigenvalues --- 0.22520 0.25209 0.29538 0.31985 0.32709 Eigenvalues --- 0.36680 0.36766 0.36827 0.37259 0.43781 Eigenvalues --- 0.43998 0.45342 0.62272 Angle between quadratic step and forces= 66.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047424 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81639 0.00001 0.00000 0.00005 0.00005 2.81644 R2 2.76830 -0.00001 0.00000 -0.00002 -0.00002 2.76829 R3 2.08113 0.00001 0.00000 0.00004 0.00004 2.08117 R4 2.08111 0.00002 0.00000 0.00005 0.00005 2.08117 R5 3.00362 0.00000 0.00000 0.00003 0.00003 3.00364 R6 2.53092 0.00001 0.00000 0.00002 0.00002 2.53094 R7 2.52170 0.00001 0.00000 0.00001 0.00001 2.52170 R8 2.04807 0.00000 0.00000 0.00000 0.00000 2.04808 R9 2.96512 -0.00000 0.00000 -0.00002 -0.00002 2.96510 R10 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R11 2.04818 -0.00000 0.00000 -0.00002 -0.00002 2.04816 R12 1.92696 0.00003 0.00000 0.00007 0.00007 1.92703 R13 1.92698 0.00002 0.00000 0.00005 0.00005 1.92703 A1 2.02325 -0.00003 0.00000 -0.00017 -0.00017 2.02308 A2 1.91086 0.00001 0.00000 0.00002 0.00002 1.91089 A3 1.91064 0.00002 0.00000 0.00025 0.00025 1.91089 A4 1.88988 0.00001 0.00000 0.00008 0.00008 1.88996 A5 1.88998 0.00000 0.00000 -0.00003 -0.00003 1.88996 A6 1.82919 -0.00001 0.00000 -0.00016 -0.00016 1.82903 A7 2.33703 0.00004 0.00000 0.00040 0.00040 2.33743 A8 2.38045 -0.00004 0.00000 -0.00040 -0.00040 2.38005 A9 1.56571 0.00000 0.00000 -0.00000 -0.00000 1.56570 A10 1.56063 -0.00000 0.00000 -0.00002 -0.00002 1.56062 A11 2.35504 0.00000 0.00000 0.00002 0.00002 2.35506 A12 2.36751 0.00000 0.00000 -0.00000 -0.00000 2.36751 A13 1.58410 0.00000 0.00000 0.00002 0.00002 1.58412 A14 2.35765 -0.00000 0.00000 -0.00003 -0.00003 2.35762 A15 2.34143 -0.00000 0.00000 0.00001 0.00001 2.34145 A16 1.57274 -0.00000 0.00000 -0.00000 -0.00000 1.57274 A17 2.35951 0.00000 0.00000 0.00000 0.00000 2.35952 A18 2.35092 0.00000 0.00000 0.00000 0.00000 2.35093 A19 1.90147 -0.00000 0.00000 -0.00002 -0.00002 1.90145 A20 1.90155 -0.00002 0.00000 -0.00010 -0.00010 1.90145 A21 1.84417 0.00001 0.00000 0.00008 0.00008 1.84425 D1 3.14029 0.00000 0.00000 0.00130 0.00130 3.14159 D2 0.00010 -0.00000 0.00000 -0.00010 -0.00010 0.00000 D3 -0.99933 0.00000 0.00000 0.00130 0.00130 -0.99803 D4 2.14367 0.00000 0.00000 -0.00010 -0.00010 2.14357 D5 0.99676 0.00000 0.00000 0.00127 0.00127 0.99802 D6 -2.14343 0.00000 0.00000 -0.00014 -0.00014 -2.14357 D7 -1.00218 -0.00000 0.00000 0.00022 0.00022 -1.00195 D8 1.00171 0.00000 0.00000 0.00025 0.00025 1.00195 D9 3.12644 -0.00000 0.00000 0.00025 0.00025 3.12669 D10 -1.15286 -0.00000 0.00000 0.00028 0.00028 -1.15258 D11 1.15218 0.00001 0.00000 0.00041 0.00041 1.15258 D12 -3.12713 0.00001 0.00000 0.00043 0.00043 -3.12669 D13 -3.14052 -0.00001 0.00000 -0.00107 -0.00107 -3.14159 D14 0.00233 -0.00001 0.00000 -0.00233 -0.00233 0.00000 D15 0.00010 -0.00000 0.00000 -0.00010 -0.00010 -0.00000 D16 -3.14023 -0.00001 0.00000 -0.00136 -0.00136 -3.14159 D17 3.14050 0.00001 0.00000 0.00110 0.00110 3.14159 D18 0.00079 -0.00001 0.00000 -0.00079 -0.00079 0.00000 D19 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D20 -3.13979 -0.00001 0.00000 -0.00180 -0.00180 -3.14159 D21 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D22 -3.14068 -0.00000 0.00000 -0.00091 -0.00091 -3.14159 D23 3.14023 0.00001 0.00000 0.00136 0.00136 3.14159 D24 -0.00037 0.00000 0.00000 0.00037 0.00037 -0.00000 D25 0.00010 -0.00000 0.00000 -0.00010 -0.00010 -0.00000 D26 3.13982 0.00001 0.00000 0.00177 0.00177 3.14159 D27 3.14071 0.00000 0.00000 0.00088 0.00088 3.14159 D28 -0.00275 0.00001 0.00000 0.00275 0.00275 -0.00000 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-9.953186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4649 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1013 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5894 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3393 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3344 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5691 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0839 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0197 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0197 -DE/DX = 0.0 ! ! A1 A(2,1,9) 115.9238 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.4844 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.4716 -DE/DX = 0.0 ! ! A4 A(9,1,12) 108.2822 -DE/DX = 0.0 ! ! A5 A(9,1,13) 108.2881 -DE/DX = 0.0 ! ! A6 A(12,1,13) 104.8048 -DE/DX = 0.0 ! ! A7 A(1,2,3) 133.9019 -DE/DX = 0.0 ! ! A8 A(1,2,5) 136.3897 -DE/DX = 0.0 ! ! A9 A(3,2,5) 89.7084 -DE/DX = 0.0 ! ! A10 A(2,3,4) 89.4177 -DE/DX = 0.0 ! ! A11 A(2,3,8) 134.9339 -DE/DX = 0.0 ! ! A12 A(4,3,8) 135.6484 -DE/DX = 0.0 ! ! A13 A(3,4,5) 90.7624 -DE/DX = 0.0 ! ! A14 A(3,4,7) 135.0834 -DE/DX = 0.0 ! ! A15 A(5,4,7) 134.1542 -DE/DX = 0.0 ! ! A16 A(2,5,4) 90.1116 -DE/DX = 0.0 ! ! A17 A(2,5,6) 135.1902 -DE/DX = 0.0 ! ! A18 A(4,5,6) 134.6981 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.9459 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.9509 -DE/DX = 0.0 ! ! A21 A(10,9,11) 105.6631 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.9252 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 0.0058 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -57.2572 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 122.8234 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 57.1101 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -122.8093 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -57.4204 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 57.3935 -DE/DX = 0.0 ! ! D9 D(12,1,9,10) 179.1319 -DE/DX = 0.0 ! ! D10 D(12,1,9,11) -66.0542 -DE/DX = 0.0 ! ! D11 D(13,1,9,10) 66.0149 -DE/DX = 0.0 ! ! D12 D(13,1,9,11) -179.1711 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9388 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 0.1336 -DE/DX = 0.0 ! ! D15 D(5,2,3,4) 0.0056 -DE/DX = 0.0 ! ! D16 D(5,2,3,8) -179.922 -DE/DX = 0.0 ! ! D17 D(1,2,5,4) 179.9372 -DE/DX = 0.0 ! ! D18 D(1,2,5,6) 0.0451 -DE/DX = 0.0 ! ! D19 D(3,2,5,4) -0.0047 -DE/DX = 0.0 ! ! D20 D(3,2,5,6) -179.8969 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0048 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) -179.9477 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 179.9219 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -0.021 -DE/DX = 0.0 ! ! D25 D(3,4,5,2) 0.0057 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 179.8987 -DE/DX = 0.0 ! ! D27 D(7,4,5,2) 179.9495 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) -0.1574 -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 0.422037D+00 0.107271D+01 0.357818D+01 x -0.387487D-02 -0.984893D-02 -0.328525D-01 y 0.754327D-02 0.191731D-01 0.639545D-01 z 0.421952D+00 0.107250D+01 0.357746D+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 0.526194D+02 0.779738D+01 0.867576D+01 aniso 0.316815D+02 0.469471D+01 0.522357D+01 xx 0.585486D+02 0.867600D+01 0.965336D+01 yx -0.240742D+01 -0.356742D+00 -0.396929D+00 yy 0.323294D+02 0.479073D+01 0.533040D+01 zx -0.131177D+01 -0.194384D+00 -0.216282D+00 zy 0.722938D+00 0.107128D+00 0.119196D+00 zz 0.669801D+02 0.992542D+01 0.110435D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15524905 0.07713488 -0.15020977 6 0.25036975 0.04236548 2.63659815 6 2.68293100 -0.17801229 4.38468103 6 1.20060433 -0.04396690 6.42028771 6 -1.20614460 0.17431900 4.70219472 1 -3.21588484 0.35378292 5.05402293 1 1.51097102 -0.07090175 8.44587656 1 4.69500060 -0.35831477 4.04752538 7 -2.78323733 0.31278683 -0.98784699 1 -3.81033032 -1.13643301 -0.24083629 1 -3.53583406 1.92233857 -0.24206118 1 0.94025865 1.63364665 -0.99176945 1 0.64516955 -1.65092696 -0.98934909 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.422037D+00 0.107271D+01 0.357818D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.422037D+00 0.107271D+01 0.357818D+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 0.526194D+02 0.779738D+01 0.867576D+01 aniso 0.316815D+02 0.469471D+01 0.522357D+01 xx 0.585248D+02 0.867248D+01 0.964944D+01 yx -0.238039D+01 -0.352737D+00 -0.392473D+00 yy 0.323143D+02 0.478848D+01 0.532790D+01 zx -0.127683D+01 -0.189206D+00 -0.210520D+00 zy 0.124997D+00 0.185227D-01 0.206093D-01 zz 0.670190D+02 0.993119D+01 0.110499D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-48\Freq\RB3LYP\6-31G(d)\C5H7N1\AVANAARTSEN\09-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C5H7N\\0,1\C,-0.0814176437,0.0393840409,-0.0809553832\C,0.11967 61623,0.0473636862,1.3957616946\C,1.398375149,-0.0525971832,2.33452366 57\C,0.6041104349,0.0375141158,3.4030330497\C,-0.6610756381,0.13665295 99,2.4802830331\H,-1.7262411275,0.2348464071,2.6549630683\H,0.75849988 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Elapsed time: 0 days 0 hours 5 minutes 35.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:54:53 2019.