Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200914/Gau-7023.inp" -scrdir="/scratch/webmo-13362/200914/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------- p-Toluidine ----------- 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 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 7 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50784 B2 1.39479 B3 1.38826 B4 1.40008 B5 1.39821 B6 1.39024 B7 1.08764 B8 1.08726 B9 1.39982 B10 1.0143 B11 1.01015 B12 1.08751 B13 1.08791 B14 1.10698 B15 1.10794 B16 1.10379 A1 121.28684 A2 121.67722 A3 120.50255 A4 118.32024 A5 120.48842 A6 119.0605 A7 119.43946 A8 120.72489 A9 113.86676 A10 114.01458 A11 120.09545 A12 119.23493 A13 110.92386 A14 111.4177 A15 110.92648 D1 -178.4577 D2 -0.20183 D3 -0.01965 D4 0.15067 D5 -179.82193 D6 -179.35024 D7 -176.9124 D8 -155.89012 D9 -27.40853 D10 -179.24166 D11 -179.58766 D12 -34.27398 D13 85.49654 D14 -154.37106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 estimate D2E/DX2 ! ! R2 R(1,15) 1.107 estimate D2E/DX2 ! ! R3 R(1,16) 1.1079 estimate D2E/DX2 ! ! R4 R(1,17) 1.1038 estimate D2E/DX2 ! ! R5 R(2,3) 1.3948 estimate D2E/DX2 ! ! R6 R(2,7) 1.3971 estimate D2E/DX2 ! ! R7 R(3,4) 1.3883 estimate D2E/DX2 ! ! R8 R(3,14) 1.0879 estimate D2E/DX2 ! ! R9 R(4,5) 1.4001 estimate D2E/DX2 ! ! R10 R(4,13) 1.0875 estimate D2E/DX2 ! ! R11 R(5,6) 1.3982 estimate D2E/DX2 ! ! R12 R(5,10) 1.3998 estimate D2E/DX2 ! ! R13 R(6,7) 1.3902 estimate D2E/DX2 ! ! R14 R(6,9) 1.0873 estimate D2E/DX2 ! ! R15 R(7,8) 1.0876 estimate D2E/DX2 ! ! R16 R(10,11) 1.0143 estimate D2E/DX2 ! ! R17 R(10,12) 1.0102 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.9239 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.4177 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.9265 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.5385 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.056 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.8233 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2868 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.2738 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.427 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6772 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.2349 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.0877 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.5026 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0954 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.3951 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.3202 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.7249 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.8806 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.4884 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.4395 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0702 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5839 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3551 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.0605 estimate D2E/DX2 ! ! A25 A(5,10,11) 113.8668 estimate D2E/DX2 ! ! A26 A(5,10,12) 114.0146 estimate D2E/DX2 ! ! A27 A(11,10,12) 110.8016 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -34.274 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 147.0358 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 85.4965 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -93.1937 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -154.3711 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 26.9387 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.4577 estimate D2E/DX2 ! ! D8 D(1,2,3,14) 1.6735 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.2811 estimate D2E/DX2 ! ! D10 D(7,2,3,14) -179.5877 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.5916 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.6537 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.1474 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.6073 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.2018 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -179.2417 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 179.6671 estimate D2E/DX2 ! ! D18 D(14,3,4,13) 0.6273 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0197 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -176.9124 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 179.0269 estimate D2E/DX2 ! ! D22 D(13,4,5,10) 2.1341 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.1507 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.3502 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 177.0384 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -2.4625 estimate D2E/DX2 ! ! D27 D(4,5,10,11) -155.8901 estimate D2E/DX2 ! ! D28 D(4,5,10,12) -27.4085 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 27.2971 estimate D2E/DX2 ! ! D30 D(6,5,10,12) 155.7787 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.0665 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.8219 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.4312 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.3242 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.507835 3 6 0 1.191955 0.000000 2.232180 4 6 0 1.201636 -0.031798 3.620039 5 6 0 0.000367 -0.060878 4.338605 6 6 0 -1.200860 -0.056572 3.623039 7 6 0 -1.193817 -0.027295 2.233130 8 1 0 -2.141830 -0.021605 1.700017 9 1 0 -2.144539 -0.068102 4.162928 10 7 0 0.003123 -0.028180 5.738036 11 1 0 -0.827667 -0.429326 6.159555 12 1 0 0.838659 -0.411746 6.156568 13 1 0 2.145973 -0.018543 4.159236 14 1 0 2.138816 0.027725 1.697174 15 1 0 0.854434 0.582287 -0.395332 16 1 0 0.080987 -1.028248 -0.404581 17 1 0 -0.929548 0.445942 -0.394240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507835 0.000000 3 C 2.530491 1.394788 0.000000 4 C 3.814397 2.430297 1.388257 0.000000 5 C 4.339032 2.831424 2.420870 1.400082 0.000000 6 C 3.817286 2.432972 2.768258 2.402625 1.398213 7 C 2.532353 1.397138 2.385928 2.767983 2.420791 8 H 2.734586 2.150543 3.376061 3.855561 3.398926 9 H 4.683338 3.413679 3.855466 3.390123 2.152101 10 N 5.738106 4.230296 3.702046 2.433590 1.399816 11 H 6.229725 4.744244 4.437056 3.274942 2.034025 12 H 6.227055 4.741688 3.961713 2.590385 2.032445 13 H 4.680255 3.411080 2.150357 1.087511 2.153506 14 H 2.730513 2.147359 1.087909 2.139920 3.399701 15 H 1.106979 2.165908 2.712342 4.076868 4.853169 16 H 1.107943 2.172830 3.040404 4.294919 4.841500 17 H 1.103788 2.163519 3.405543 4.569969 4.849889 6 7 8 9 10 6 C 0.000000 7 C 1.390235 0.000000 8 H 2.141182 1.087645 0.000000 9 H 1.087264 2.151664 2.463351 0.000000 10 N 2.433843 3.703651 4.572359 2.663646 0.000000 11 H 2.590779 3.963901 4.666984 2.418916 1.014302 12 H 3.271781 4.435327 5.375534 3.604464 1.010155 13 H 3.389726 3.855406 4.942977 4.290800 2.661675 14 H 3.856098 3.375902 4.280931 4.943304 4.570872 15 H 4.558473 3.387585 3.705775 5.494959 6.222186 16 H 4.336936 3.095893 3.222356 5.170782 6.223982 17 H 4.057667 2.682697 2.464577 4.744283 6.220890 11 12 13 14 15 11 H 0.000000 12 H 1.666421 0.000000 13 H 3.607292 2.419301 0.000000 14 H 5.377896 4.665805 2.462507 0.000000 15 H 6.842468 6.626895 4.772123 2.517093 0.000000 16 H 6.653739 6.633462 5.109999 3.125238 1.786652 17 H 6.612768 6.839244 5.514410 3.736813 1.789184 16 17 16 H 0.000000 17 H 1.787323 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902504 0.000059 0.023228 2 6 0 -1.395000 0.000106 -0.008347 3 6 0 -0.670500 -1.191753 -0.010320 4 6 0 0.717723 -1.201037 -0.007486 5 6 0 1.436424 0.000502 -0.006761 6 6 0 0.720608 1.201585 -0.009380 7 6 0 -0.669607 1.194175 -0.009465 8 1 0 -1.202972 2.142050 -0.014484 9 1 0 1.260372 2.145352 -0.019606 10 7 0 2.834864 -0.002571 -0.068725 11 1 0 3.264472 0.832624 0.314284 12 1 0 3.261556 -0.833795 0.315218 13 1 0 1.256773 -2.145446 -0.021575 14 1 0 -1.205719 -2.138879 -0.016351 15 1 0 -3.309717 -0.860783 -0.541157 16 1 0 -3.285445 -0.069550 1.060556 17 1 0 -3.306240 0.924599 -0.424624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4817152 1.4554609 1.1600067 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5467498318 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -326.764223957 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75744 -10.58014 -10.53969 -10.53899 -10.53850 Alpha occ. eigenvalues -- -10.53670 -10.53631 -10.53618 -1.01812 -0.93547 Alpha occ. eigenvalues -- -0.84263 -0.82997 -0.75358 -0.68809 -0.65259 Alpha occ. eigenvalues -- -0.58235 -0.57503 -0.52329 -0.49689 -0.48180 Alpha occ. eigenvalues -- -0.47635 -0.47430 -0.43699 -0.43340 -0.40005 Alpha occ. eigenvalues -- -0.38447 -0.35846 -0.29338 -0.24305 Alpha virt. eigenvalues -- 0.04443 0.06041 0.13059 0.14876 0.17074 Alpha virt. eigenvalues -- 0.17579 0.20262 0.20465 0.22980 0.23543 Alpha virt. eigenvalues -- 0.24936 0.26114 0.28485 0.33507 0.37482 Alpha virt. eigenvalues -- 0.38814 0.39388 0.42116 0.52994 0.56497 Alpha virt. eigenvalues -- 0.57874 0.57966 0.60245 0.61832 0.64475 Alpha virt. eigenvalues -- 0.65877 0.66228 0.66461 0.68281 0.70647 Alpha virt. eigenvalues -- 0.71558 0.71909 0.77364 0.78186 0.79381 Alpha virt. eigenvalues -- 0.81244 0.84123 0.87559 0.90308 0.91390 Alpha virt. eigenvalues -- 0.93557 0.94177 0.96404 0.97268 0.97508 Alpha virt. eigenvalues -- 0.98410 1.02270 1.02599 1.04583 1.05739 Alpha virt. eigenvalues -- 1.07661 1.11951 1.16173 1.22896 1.23833 Alpha virt. eigenvalues -- 1.25093 1.32194 1.32652 1.42705 1.46949 Alpha virt. eigenvalues -- 1.49855 1.50555 1.52649 1.54613 1.57963 Alpha virt. eigenvalues -- 1.59457 1.82880 1.83947 1.88212 1.89858 Alpha virt. eigenvalues -- 1.93092 1.95207 1.96392 1.98388 2.02584 Alpha virt. eigenvalues -- 2.05227 2.10631 2.12914 2.15213 2.18057 Alpha virt. eigenvalues -- 2.22370 2.25386 2.26007 2.30178 2.35694 Alpha virt. eigenvalues -- 2.36692 2.37879 2.44143 2.51354 2.52297 Alpha virt. eigenvalues -- 2.53927 2.63522 2.64365 2.71181 2.77699 Alpha virt. eigenvalues -- 2.83409 2.86697 2.89940 2.94132 3.12861 Alpha virt. eigenvalues -- 3.44113 3.87896 4.12859 4.15797 4.17049 Alpha virt. eigenvalues -- 4.28207 4.37203 4.46022 4.75313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203092 0.345014 -0.062244 0.006311 0.000538 0.006498 2 C 0.345014 4.672981 0.572685 -0.040063 -0.028820 -0.041114 3 C -0.062244 0.572685 4.917418 0.537175 -0.021926 -0.049406 4 C 0.006311 -0.040063 0.537175 4.973186 0.564528 -0.051019 5 C 0.000538 -0.028820 -0.021926 0.564528 4.502450 0.566503 6 C 0.006498 -0.041114 -0.049406 -0.051019 0.566503 4.974619 7 C -0.059761 0.576103 -0.027007 -0.049374 -0.021724 0.534942 8 H -0.007655 -0.041398 0.005519 0.000671 0.003293 -0.037951 9 H -0.000166 0.003326 0.000582 0.005082 -0.042779 0.357469 10 N 0.000001 0.000706 0.004457 -0.072283 0.301295 -0.072480 11 H 0.000000 -0.000002 -0.000149 0.005247 -0.025506 -0.007935 12 H 0.000000 -0.000003 0.000039 -0.007949 -0.025356 0.005259 13 H -0.000166 0.003296 -0.031787 0.357505 -0.042699 0.005077 14 H -0.007286 -0.042953 0.362620 -0.037697 0.003341 0.000675 15 H 0.373439 -0.032931 -0.002793 0.000168 0.000015 -0.000164 16 H 0.370054 -0.030180 -0.002264 -0.000083 0.000018 -0.000106 17 H 0.373918 -0.033171 0.003054 -0.000159 0.000009 0.000200 7 8 9 10 11 12 1 C -0.059761 -0.007655 -0.000166 0.000001 0.000000 0.000000 2 C 0.576103 -0.041398 0.003326 0.000706 -0.000002 -0.000003 3 C -0.027007 0.005519 0.000582 0.004457 -0.000149 0.000039 4 C -0.049374 0.000671 0.005082 -0.072283 0.005247 -0.007949 5 C -0.021724 0.003293 -0.042779 0.301295 -0.025506 -0.025356 6 C 0.534942 -0.037951 0.357469 -0.072480 -0.007935 0.005259 7 C 4.915784 0.361756 -0.031778 0.004441 0.000037 -0.000148 8 H 0.361756 0.565868 -0.004928 -0.000114 -0.000007 0.000003 9 H -0.031778 -0.004928 0.567578 -0.006633 0.004912 -0.000101 10 N 0.004441 -0.000114 -0.006633 7.028840 0.318722 0.319088 11 H 0.000037 -0.000007 0.004912 0.318722 0.397629 -0.028264 12 H -0.000148 0.000003 -0.000101 0.319088 -0.028264 0.396549 13 H 0.000584 0.000017 -0.000166 -0.006599 -0.000101 0.004860 14 H 0.005451 -0.000176 0.000018 -0.000115 0.000003 -0.000007 15 H 0.002664 0.000027 0.000002 0.000000 0.000000 0.000000 16 H -0.001750 0.000365 0.000002 0.000000 0.000000 0.000000 17 H -0.002670 0.004596 -0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000166 -0.007286 0.373439 0.370054 0.373918 2 C 0.003296 -0.042953 -0.032931 -0.030180 -0.033171 3 C -0.031787 0.362620 -0.002793 -0.002264 0.003054 4 C 0.357505 -0.037697 0.000168 -0.000083 -0.000159 5 C -0.042699 0.003341 0.000015 0.000018 0.000009 6 C 0.005077 0.000675 -0.000164 -0.000106 0.000200 7 C 0.000584 0.005451 0.002664 -0.001750 -0.002670 8 H 0.000017 -0.000176 0.000027 0.000365 0.004596 9 H -0.000166 0.000018 0.000002 0.000002 -0.000006 10 N -0.006599 -0.000115 0.000000 0.000000 0.000000 11 H -0.000101 0.000003 0.000000 0.000000 0.000000 12 H 0.004860 -0.000007 0.000000 0.000000 0.000000 13 H 0.567266 -0.004972 -0.000006 0.000002 0.000002 14 H -0.004972 0.566535 0.003941 0.000531 0.000024 15 H -0.000006 0.003941 0.543490 -0.029341 -0.024615 16 H 0.000002 0.000531 -0.029341 0.546573 -0.028169 17 H 0.000002 0.000024 -0.024615 -0.028169 0.541144 Mulliken charges: 1 1 C -0.541588 2 C 0.116524 3 C -0.205972 4 C -0.191242 5 C 0.266822 6 C -0.191066 7 C -0.207548 8 H 0.150114 9 H 0.147587 10 N -0.819327 11 H 0.335416 12 H 0.336030 13 H 0.147886 14 H 0.150068 15 H 0.166104 16 H 0.174348 17 H 0.165844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035291 2 C 0.116524 3 C -0.055904 4 C -0.043357 5 C 0.266822 6 C -0.043479 7 C -0.057434 10 N -0.147881 Electronic spatial extent (au): = 1029.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8656 Y= -0.0064 Z= 1.2584 Tot= 1.5274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1032 YY= -42.7971 ZZ= -51.9968 XY= 0.0214 XZ= 4.3384 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8625 YY= 2.1686 ZZ= -7.0311 XY= 0.0214 XZ= 4.3384 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9578 YYY= 0.0953 ZZZ= 1.7975 XYY= 7.5306 XXY= -0.0006 XXZ= 15.1612 XZZ= -0.6892 YZZ= -0.1303 YYZ= 0.1319 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -920.6358 YYYY= -291.4970 ZZZZ= -61.2608 XXXY= 0.1566 XXXZ= 51.8356 YYYX= -0.4178 YYYZ= 0.0393 ZZZX= 1.6846 ZZZY= -0.0176 XXYY= -189.6315 XXZZ= -184.6466 YYZZ= -68.1248 XXYZ= -0.0537 YYXZ= 4.9783 ZZXY= 0.3893 N-N= 3.425467498318D+02 E-N=-1.442456679454D+03 KE= 3.238652252939D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.001647940 0.000717792 -0.006013419 2 6 -0.002457572 -0.000558387 0.000007479 3 6 0.001154104 0.000098380 -0.000138765 4 6 -0.000340870 0.000371449 0.000924838 5 6 0.001141502 -0.000164492 0.000018155 6 6 -0.000374838 -0.000195726 -0.000908771 7 6 0.001118113 0.000340342 0.000248280 8 1 0.000039201 -0.000086314 -0.000079079 9 1 -0.000056914 0.000067747 0.000028013 10 7 -0.003297279 -0.000009170 -0.000025595 11 1 0.001513309 0.000743874 -0.000668730 12 1 0.001545643 -0.000713770 0.000671582 13 1 -0.000101615 -0.000137750 -0.000047095 14 1 0.000007224 -0.000079369 0.000084997 15 1 -0.006561818 -0.004573473 0.002150969 16 1 -0.000721416 0.007245061 0.002222848 17 1 0.005745288 -0.003066195 0.001524294 ------------------------------------------------------------------- Cartesian Forces: Max 0.007245061 RMS 0.002173121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008237455 RMS 0.001539729 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00662 0.01530 0.01694 0.01986 0.02113 Eigenvalues --- 0.02150 0.02157 0.02170 0.02178 0.02193 Eigenvalues --- 0.02206 0.04714 0.07138 0.07181 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22954 Eigenvalues --- 0.23991 0.24960 0.24993 0.31569 0.32819 Eigenvalues --- 0.32922 0.33267 0.35055 0.35086 0.35102 Eigenvalues --- 0.35131 0.42156 0.42368 0.45260 0.45651 Eigenvalues --- 0.45840 0.45947 0.46171 0.46669 0.47470 RFO step: Lambda=-5.68855408D-04 EMin= 6.62305237D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00526466 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84940 0.00012 0.00000 0.00036 0.00036 2.84976 R2 2.09189 -0.00824 0.00000 -0.02498 -0.02498 2.06691 R3 2.09371 -0.00759 0.00000 -0.02308 -0.02308 2.07062 R4 2.08586 -0.00662 0.00000 -0.01987 -0.01987 2.06599 R5 2.63577 0.00128 0.00000 0.00281 0.00281 2.63858 R6 2.64021 -0.00120 0.00000 -0.00268 -0.00268 2.63753 R7 2.62342 0.00056 0.00000 0.00131 0.00132 2.62474 R8 2.05585 -0.00004 0.00000 -0.00011 -0.00011 2.05574 R9 2.64577 -0.00056 0.00000 -0.00115 -0.00115 2.64463 R10 2.05510 -0.00011 0.00000 -0.00032 -0.00032 2.05478 R11 2.64224 0.00053 0.00000 0.00109 0.00109 2.64333 R12 2.64527 -0.00002 0.00000 -0.00005 -0.00005 2.64522 R13 2.62716 -0.00057 0.00000 -0.00134 -0.00134 2.62582 R14 2.05463 0.00006 0.00000 0.00018 0.00018 2.05481 R15 2.05535 0.00000 0.00000 0.00001 0.00001 2.05536 R16 1.91675 -0.00181 0.00000 -0.00400 -0.00400 1.91276 R17 1.90892 0.00183 0.00000 0.00397 0.00397 1.91289 A1 1.93599 0.00097 0.00000 0.00676 0.00674 1.94272 A2 1.94461 0.00036 0.00000 0.00145 0.00145 1.94605 A3 1.93603 0.00097 0.00000 0.00613 0.00612 1.94215 A4 1.87690 -0.00073 0.00000 -0.00470 -0.00471 1.87219 A5 1.88593 -0.00078 0.00000 -0.00336 -0.00339 1.88254 A6 1.88187 -0.00093 0.00000 -0.00711 -0.00711 1.87477 A7 2.11685 -0.00012 0.00000 -0.00048 -0.00048 2.11638 A8 2.11663 0.00017 0.00000 0.00068 0.00068 2.11731 A9 2.04949 -0.00005 0.00000 -0.00017 -0.00018 2.04931 A10 2.12367 -0.00021 0.00000 -0.00051 -0.00051 2.12315 A11 2.08104 0.00019 0.00000 0.00077 0.00077 2.08181 A12 2.07847 0.00002 0.00000 -0.00025 -0.00025 2.07822 A13 2.10317 -0.00018 0.00000 -0.00034 -0.00035 2.10282 A14 2.09606 0.00010 0.00000 0.00030 0.00030 2.09636 A15 2.08384 0.00007 0.00000 0.00013 0.00012 2.08396 A16 2.06508 0.00000 0.00000 -0.00004 -0.00004 2.06504 A17 2.10705 0.00016 0.00000 0.00064 0.00064 2.10768 A18 2.10976 -0.00016 0.00000 -0.00065 -0.00065 2.10911 A19 2.10292 0.00019 0.00000 0.00038 0.00038 2.10330 A20 2.08461 -0.00009 0.00000 -0.00016 -0.00016 2.08445 A21 2.09562 -0.00010 0.00000 -0.00023 -0.00023 2.09539 A22 2.12204 0.00025 0.00000 0.00069 0.00069 2.12273 A23 2.08314 -0.00021 0.00000 -0.00089 -0.00090 2.08224 A24 2.07800 -0.00004 0.00000 0.00022 0.00022 2.07821 A25 1.98735 0.00018 0.00000 0.00112 0.00112 1.98847 A26 1.98993 -0.00018 0.00000 -0.00110 -0.00110 1.98883 A27 1.93385 0.00000 0.00000 0.00003 0.00003 1.93389 D1 -0.59819 0.00012 0.00000 0.00074 0.00075 -0.59744 D2 2.56626 0.00009 0.00000 -0.00109 -0.00108 2.56517 D3 1.49220 0.00008 0.00000 0.00030 0.00030 1.49249 D4 -1.62654 0.00006 0.00000 -0.00154 -0.00154 -1.62807 D5 -2.69428 -0.00020 0.00000 -0.00358 -0.00359 -2.69788 D6 0.47017 -0.00022 0.00000 -0.00542 -0.00543 0.46474 D7 -3.11467 -0.00001 0.00000 -0.00052 -0.00052 -3.11519 D8 0.02921 -0.00005 0.00000 -0.00263 -0.00263 0.02658 D9 0.00491 0.00002 0.00000 0.00126 0.00126 0.00616 D10 -3.13440 -0.00002 0.00000 -0.00085 -0.00085 -3.13525 D11 3.11701 -0.00006 0.00000 -0.00214 -0.00214 3.11487 D12 -0.02886 0.00004 0.00000 0.00210 0.00210 -0.02676 D13 -0.00257 -0.00008 0.00000 -0.00390 -0.00390 -0.00648 D14 3.13474 0.00001 0.00000 0.00034 0.00034 3.13508 D15 -0.00352 0.00005 0.00000 0.00226 0.00226 -0.00126 D16 -3.12836 -0.00007 0.00000 -0.00351 -0.00351 -3.13187 D17 3.13578 0.00010 0.00000 0.00437 0.00437 3.14015 D18 0.01095 -0.00003 0.00000 -0.00141 -0.00141 0.00954 D19 -0.00034 -0.00007 0.00000 -0.00314 -0.00314 -0.00349 D20 -3.08770 -0.00004 0.00000 -0.00193 -0.00193 -3.08963 D21 3.12461 0.00006 0.00000 0.00259 0.00259 3.12720 D22 0.03725 0.00009 0.00000 0.00381 0.00381 0.04106 D23 0.00263 0.00001 0.00000 0.00055 0.00055 0.00318 D24 -3.13025 0.00005 0.00000 0.00248 0.00248 -3.12777 D25 3.08990 -0.00001 0.00000 -0.00063 -0.00063 3.08928 D26 -0.04298 0.00003 0.00000 0.00130 0.00131 -0.04167 D27 -2.72080 -0.00002 0.00000 -0.00104 -0.00104 -2.72183 D28 -0.47837 -0.00002 0.00000 -0.00097 -0.00097 -0.47933 D29 0.47642 0.00000 0.00000 0.00019 0.00019 0.47661 D30 2.71885 0.00001 0.00000 0.00026 0.00026 2.71911 D31 -0.00116 0.00007 0.00000 0.00305 0.00305 0.00189 D32 -3.13848 -0.00003 0.00000 -0.00118 -0.00118 -3.13966 D33 3.13167 0.00003 0.00000 0.00111 0.00111 3.13277 D34 -0.00566 -0.00007 0.00000 -0.00312 -0.00312 -0.00878 Item Value Threshold Converged? Maximum Force 0.008237 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.023719 0.001800 NO RMS Displacement 0.005257 0.001200 NO Predicted change in Energy=-2.850035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000338 0.000474 -0.000091 2 6 0 -0.000671 0.000802 1.507937 3 6 0 1.192741 0.001658 2.232751 4 6 0 1.202078 -0.029244 3.621328 5 6 0 0.000935 -0.060927 4.338813 6 6 0 -1.200338 -0.056279 3.622204 7 6 0 -1.192973 -0.024806 2.233053 8 1 0 -2.140739 -0.020023 1.699479 9 1 0 -2.144351 -0.067470 4.161706 10 7 0 0.001887 -0.029688 5.738253 11 1 0 -0.827076 -0.430663 6.158448 12 1 0 0.839272 -0.414187 6.157313 13 1 0 2.146049 -0.018663 4.160880 14 1 0 2.139847 0.027315 1.698192 15 1 0 0.841882 0.574086 -0.397516 16 1 0 0.080091 -1.015922 -0.401451 17 1 0 -0.920606 0.437197 -0.397112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508028 0.000000 3 C 2.531605 1.396277 0.000000 4 C 3.815936 2.431858 1.388953 0.000000 5 C 4.339339 2.831550 2.420706 1.399476 0.000000 6 C 3.816313 2.431581 2.767809 2.402568 1.398787 7 C 2.531788 1.395719 2.385860 2.768319 2.420938 8 H 2.733180 2.148723 3.375935 3.855906 3.399194 9 H 4.682089 3.412113 3.855105 3.389994 2.152594 10 N 5.738424 4.230427 3.702386 2.433481 1.399789 11 H 6.228722 4.743033 4.435951 3.273466 2.033071 12 H 6.228203 4.742828 3.962329 2.590565 2.033357 13 H 4.681990 3.412755 2.151021 1.087341 2.152896 14 H 2.732266 2.149120 1.087852 2.140342 3.399355 15 H 1.093761 2.160856 2.714605 4.079811 4.852138 16 H 1.095727 2.164719 3.035206 4.291286 4.836153 17 H 1.093273 2.160077 3.401780 4.568503 4.850397 6 7 8 9 10 6 C 0.000000 7 C 1.389527 0.000000 8 H 2.140686 1.087651 0.000000 9 H 1.087358 2.150963 2.462686 0.000000 10 N 2.433869 3.703261 4.571939 2.663319 0.000000 11 H 2.590757 3.963247 4.666555 2.419526 1.012188 12 H 3.273359 4.436377 5.376626 3.606198 1.012257 13 H 3.389675 3.855596 4.943181 4.290678 2.661890 14 H 3.855600 3.375867 4.280848 4.942898 4.571239 15 H 4.552601 3.379231 3.694101 5.487776 6.222363 16 H 4.330151 3.089274 3.215246 5.164310 6.218902 17 H 4.059147 2.684288 2.468496 4.747111 6.221872 11 12 13 14 15 11 H 0.000000 12 H 1.666430 0.000000 13 H 3.605481 2.418646 0.000000 14 H 5.376455 4.665852 2.463126 0.000000 15 H 6.839270 6.628911 4.778198 2.525007 0.000000 16 H 6.648139 6.629918 5.106620 3.120807 1.763085 17 H 6.613418 6.839774 5.512484 3.731578 1.767796 16 17 16 H 0.000000 17 H 1.764360 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902711 -0.000283 0.024059 2 6 0 -1.395029 0.000476 -0.008243 3 6 0 -0.669774 -1.192665 -0.011180 4 6 0 0.719151 -1.201261 -0.009620 5 6 0 1.436520 0.000365 -0.006527 6 6 0 0.719348 1.201307 -0.009355 7 6 0 -0.670154 1.193196 -0.011287 8 1 0 -1.204203 2.140697 -0.015307 9 1 0 1.258473 2.145540 -0.020113 10 7 0 2.834984 -0.000536 -0.067415 11 1 0 3.263151 0.832962 0.315309 12 1 0 3.262535 -0.833466 0.317411 13 1 0 1.258850 -2.145138 -0.021128 14 1 0 -1.204263 -2.140150 -0.014953 15 1 0 -3.311765 -0.848955 -0.531589 16 1 0 -3.282395 -0.069498 1.049567 17 1 0 -3.309379 0.914949 -0.414367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4867209 1.4554668 1.1600143 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6691993594 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000026 -0.000178 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -326.764498101 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000292646 0.000098396 0.000124821 2 6 -0.000249007 0.000018521 -0.000049989 3 6 0.000142649 -0.000031226 -0.000132667 4 6 -0.000129564 -0.000011232 -0.000037111 5 6 0.000137598 0.000053316 -0.000018122 6 6 -0.000124156 -0.000018036 0.000053961 7 6 0.000171010 -0.000040563 0.000015988 8 1 -0.000025843 -0.000003458 -0.000013263 9 1 0.000016825 0.000014482 0.000028078 10 7 -0.000030937 -0.000002927 0.000017039 11 1 -0.000023352 -0.000009860 0.000031520 12 1 -0.000024742 0.000004874 -0.000031607 13 1 0.000019007 -0.000005320 -0.000027301 14 1 -0.000023647 0.000012392 0.000028294 15 1 0.000239396 0.000211421 0.000001214 16 1 -0.000031695 -0.000386748 0.000001512 17 1 -0.000356187 0.000095969 0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386748 RMS 0.000117399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354942 RMS 0.000085074 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-04 DEPred=-2.85D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.0454D-01 1.3304D-01 Trust test= 9.62D-01 RLast= 4.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01530 0.01694 0.01987 0.02113 Eigenvalues --- 0.02150 0.02156 0.02171 0.02178 0.02193 Eigenvalues --- 0.02206 0.04714 0.07089 0.07110 0.15986 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16176 0.21991 0.22954 Eigenvalues --- 0.23991 0.24929 0.24976 0.31542 0.32861 Eigenvalues --- 0.33097 0.34420 0.35062 0.35094 0.35102 Eigenvalues --- 0.35131 0.42152 0.42374 0.45259 0.45651 Eigenvalues --- 0.45816 0.45947 0.46177 0.46663 0.47470 RFO step: Lambda=-1.25982408D-06 EMin= 6.62026472D-03 Quartic linear search produced a step of -0.04239. Iteration 1 RMS(Cart)= 0.00091736 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84976 -0.00014 -0.00002 -0.00039 -0.00041 2.84935 R2 2.06691 0.00030 0.00106 -0.00028 0.00078 2.06769 R3 2.07062 0.00035 0.00098 -0.00002 0.00096 2.07158 R4 2.06599 0.00034 0.00084 0.00006 0.00090 2.06689 R5 2.63858 -0.00003 -0.00012 0.00006 -0.00006 2.63852 R6 2.63753 -0.00004 0.00011 -0.00020 -0.00009 2.63744 R7 2.62474 -0.00002 -0.00006 0.00002 -0.00003 2.62471 R8 2.05574 -0.00003 0.00000 -0.00010 -0.00009 2.05565 R9 2.64463 0.00000 0.00005 -0.00005 0.00000 2.64463 R10 2.05478 0.00000 0.00001 -0.00001 0.00001 2.05478 R11 2.64333 0.00000 -0.00005 0.00005 0.00001 2.64333 R12 2.64522 0.00002 0.00000 0.00003 0.00003 2.64525 R13 2.62582 0.00003 0.00006 0.00001 0.00006 2.62589 R14 2.05481 0.00000 -0.00001 0.00001 0.00000 2.05481 R15 2.05536 0.00003 0.00000 0.00008 0.00008 2.05544 R16 1.91276 0.00004 0.00017 -0.00010 0.00007 1.91282 R17 1.91289 -0.00004 -0.00017 0.00011 -0.00006 1.91283 A1 1.94272 -0.00008 -0.00029 0.00005 -0.00023 1.94249 A2 1.94605 -0.00015 -0.00006 -0.00087 -0.00094 1.94512 A3 1.94215 -0.00016 -0.00026 -0.00081 -0.00106 1.94108 A4 1.87219 0.00017 0.00020 0.00106 0.00126 1.87345 A5 1.88254 0.00014 0.00014 0.00078 0.00092 1.88346 A6 1.87477 0.00010 0.00030 -0.00010 0.00020 1.87497 A7 2.11638 -0.00017 0.00002 -0.00066 -0.00064 2.11574 A8 2.11731 0.00013 -0.00003 0.00055 0.00052 2.11783 A9 2.04931 0.00003 0.00001 0.00011 0.00011 2.04943 A10 2.12315 -0.00007 0.00002 -0.00034 -0.00032 2.12283 A11 2.08181 0.00005 -0.00003 0.00028 0.00025 2.08205 A12 2.07822 0.00002 0.00001 0.00006 0.00007 2.07830 A13 2.10282 0.00006 0.00001 0.00026 0.00028 2.10309 A14 2.09636 -0.00007 -0.00001 -0.00032 -0.00034 2.09602 A15 2.08396 0.00000 -0.00001 0.00007 0.00006 2.08402 A16 2.06504 0.00000 0.00000 0.00001 0.00001 2.06505 A17 2.10768 0.00008 -0.00003 0.00034 0.00031 2.10799 A18 2.10911 -0.00008 0.00003 -0.00033 -0.00030 2.10881 A19 2.10330 -0.00007 -0.00002 -0.00027 -0.00029 2.10301 A20 2.08445 0.00000 0.00001 -0.00006 -0.00005 2.08440 A21 2.09539 0.00007 0.00001 0.00033 0.00034 2.09573 A22 2.12273 0.00005 -0.00003 0.00024 0.00021 2.12294 A23 2.08224 -0.00002 0.00004 -0.00014 -0.00010 2.08214 A24 2.07821 -0.00002 -0.00001 -0.00010 -0.00011 2.07811 A25 1.98847 0.00003 -0.00005 0.00023 0.00018 1.98865 A26 1.98883 -0.00004 0.00005 -0.00029 -0.00024 1.98859 A27 1.93389 0.00000 0.00000 -0.00003 -0.00004 1.93385 D1 -0.59744 -0.00003 -0.00003 -0.00217 -0.00220 -0.59965 D2 2.56517 -0.00002 0.00005 -0.00198 -0.00193 2.56324 D3 1.49249 0.00003 -0.00001 -0.00138 -0.00139 1.49110 D4 -1.62807 0.00004 0.00007 -0.00118 -0.00112 -1.62919 D5 -2.69788 -0.00005 0.00015 -0.00264 -0.00249 -2.70037 D6 0.46474 -0.00004 0.00023 -0.00245 -0.00222 0.46252 D7 -3.11519 -0.00001 0.00002 -0.00018 -0.00016 -3.11536 D8 0.02658 0.00000 0.00011 -0.00009 0.00002 0.02660 D9 0.00616 -0.00001 -0.00005 -0.00037 -0.00042 0.00574 D10 -3.13525 0.00000 0.00004 -0.00027 -0.00024 -3.13548 D11 3.11487 0.00001 0.00009 0.00049 0.00058 3.11545 D12 -0.02676 0.00000 -0.00009 0.00000 -0.00009 -0.02686 D13 -0.00648 0.00002 0.00017 0.00069 0.00086 -0.00562 D14 3.13508 0.00000 -0.00001 0.00019 0.00018 3.13525 D15 -0.00126 -0.00001 -0.00010 -0.00022 -0.00031 -0.00157 D16 -3.13187 0.00000 0.00015 -0.00034 -0.00019 -3.13206 D17 3.14015 -0.00001 -0.00019 -0.00031 -0.00049 3.13966 D18 0.00954 -0.00001 0.00006 -0.00044 -0.00038 0.00917 D19 -0.00349 0.00001 0.00013 0.00048 0.00061 -0.00287 D20 -3.08963 0.00001 0.00008 0.00001 0.00009 -3.08954 D21 3.12720 0.00001 -0.00011 0.00060 0.00049 3.12770 D22 0.04106 0.00000 -0.00016 0.00013 -0.00003 0.04102 D23 0.00318 0.00000 -0.00002 -0.00016 -0.00018 0.00299 D24 -3.12777 0.00000 -0.00011 0.00014 0.00004 -3.12773 D25 3.08928 0.00001 0.00003 0.00033 0.00036 3.08964 D26 -0.04167 0.00001 -0.00006 0.00064 0.00058 -0.04109 D27 -2.72183 0.00000 0.00004 0.00002 0.00007 -2.72176 D28 -0.47933 0.00000 0.00004 -0.00008 -0.00004 -0.47937 D29 0.47661 -0.00001 -0.00001 -0.00047 -0.00048 0.47613 D30 2.71911 -0.00001 -0.00001 -0.00057 -0.00059 2.71852 D31 0.00189 -0.00001 -0.00013 -0.00044 -0.00057 0.00132 D32 -3.13966 0.00000 0.00005 0.00006 0.00011 -3.13955 D33 3.13277 -0.00002 -0.00005 -0.00075 -0.00079 3.13198 D34 -0.00878 0.00000 0.00013 -0.00025 -0.00012 -0.00890 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.004419 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-1.185611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000096 0.000758 0.000028 2 6 0 -0.000816 0.000794 1.507839 3 6 0 1.192750 0.001304 2.232336 4 6 0 1.201983 -0.029682 3.620895 5 6 0 0.000975 -0.060718 4.338634 6 6 0 -1.200452 -0.056101 3.622279 7 6 0 -1.192979 -0.025063 2.233085 8 1 0 -2.140798 -0.020185 1.699522 9 1 0 -2.144323 -0.066759 4.162038 10 7 0 0.001805 -0.029464 5.738092 11 1 0 -0.827341 -0.430039 6.158393 12 1 0 0.838997 -0.414458 6.157003 13 1 0 2.146109 -0.019554 4.160193 14 1 0 2.139815 0.026913 1.697801 15 1 0 0.841696 0.576425 -0.396874 16 1 0 0.081984 -1.016307 -0.400728 17 1 0 -0.921812 0.435796 -0.396351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507811 0.000000 3 C 2.530934 1.396244 0.000000 4 C 3.815251 2.431597 1.388936 0.000000 5 C 4.339042 2.831464 2.420881 1.399476 0.000000 6 C 3.816445 2.431711 2.768150 2.402581 1.398790 7 C 2.531924 1.395673 2.385875 2.768010 2.420771 8 H 2.733522 2.148652 3.375929 3.855639 3.399081 9 H 4.682459 3.412325 3.855444 3.389982 2.152563 10 N 5.738144 4.230362 3.702651 2.433712 1.399807 11 H 6.228619 4.743038 4.436299 3.273734 2.033230 12 H 6.227720 4.742620 3.962450 2.590686 2.033194 13 H 4.681107 3.412431 2.150804 1.087344 2.152936 14 H 2.731577 2.149202 1.087802 2.140332 3.399458 15 H 1.094173 2.160812 2.714175 4.079171 4.851577 16 H 1.096236 2.164250 3.033539 4.289671 4.835418 17 H 1.093749 2.159490 3.401493 4.567871 4.849551 6 7 8 9 10 6 C 0.000000 7 C 1.389560 0.000000 8 H 2.140686 1.087693 0.000000 9 H 1.087358 2.151199 2.462959 0.000000 10 N 2.433680 3.703053 4.571749 2.662931 0.000000 11 H 2.590543 3.963046 4.666335 2.419059 1.012223 12 H 3.273010 4.435953 5.376222 3.605687 1.012224 13 H 3.389714 3.855293 4.942922 4.290693 2.662312 14 H 3.855890 3.375906 4.280872 4.943185 4.571457 15 H 4.552367 3.379108 3.694061 5.487593 6.221762 16 H 4.330268 3.089509 3.216220 5.164971 6.218151 17 H 4.058200 2.683255 2.467089 4.746157 6.221007 11 12 13 14 15 11 H 0.000000 12 H 1.666411 0.000000 13 H 3.605926 2.419037 0.000000 14 H 5.376774 4.665985 2.462839 0.000000 15 H 6.838872 6.628360 4.777399 2.524824 0.000000 16 H 6.647755 6.628659 5.104520 3.118782 1.764645 17 H 6.612356 6.838846 5.511948 3.731784 1.769107 16 17 16 H 0.000000 17 H 1.765284 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902504 -0.000291 0.023734 2 6 0 -1.395033 0.000832 -0.008262 3 6 0 -0.670264 -1.192567 -0.011043 4 6 0 0.718643 -1.201265 -0.009387 5 6 0 1.436431 0.000112 -0.006729 6 6 0 0.719691 1.201316 -0.009332 7 6 0 -0.669846 1.193308 -0.010843 8 1 0 -1.203746 2.140942 -0.014801 9 1 0 1.259203 2.145323 -0.020458 10 7 0 2.834913 -0.000864 -0.067619 11 1 0 3.263297 0.832683 0.314850 12 1 0 3.262198 -0.833725 0.317564 13 1 0 1.257957 -2.145369 -0.020593 14 1 0 -1.204869 -2.139930 -0.014940 15 1 0 -3.311199 -0.848209 -0.534136 16 1 0 -3.281592 -0.071080 1.049899 17 1 0 -3.308354 0.916736 -0.412884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864122 1.4556263 1.1601124 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6740055550 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000001 0.000071 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -326.764499412 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000059306 0.000013739 -0.000091259 2 6 -0.000108925 -0.000004380 0.000046681 3 6 0.000043121 -0.000015075 0.000000418 4 6 -0.000031341 0.000004296 0.000019798 5 6 0.000030611 -0.000011403 -0.000011867 6 6 -0.000028625 -0.000007151 -0.000005131 7 6 0.000052886 0.000031161 0.000001777 8 1 -0.000006128 -0.000006999 -0.000006677 9 1 0.000009536 -0.000002877 0.000000960 10 7 0.000015116 0.000011775 0.000011408 11 1 0.000000359 -0.000002784 -0.000006397 12 1 -0.000000244 0.000002369 0.000004777 13 1 0.000009462 0.000002153 0.000001943 14 1 -0.000003506 0.000005913 0.000009291 15 1 -0.000015331 0.000012456 0.000023721 16 1 -0.000000044 -0.000016874 0.000005272 17 1 -0.000026253 -0.000016320 -0.000004716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108925 RMS 0.000027559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066900 RMS 0.000014668 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-06 DEPred=-1.19D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-03 DXNew= 5.0454D-01 1.8035D-02 Trust test= 1.11D+00 RLast= 6.01D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00576 0.01531 0.01695 0.01996 0.02112 Eigenvalues --- 0.02149 0.02160 0.02176 0.02190 0.02196 Eigenvalues --- 0.02215 0.04713 0.07017 0.07113 0.15453 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16396 0.21973 0.22974 Eigenvalues --- 0.24016 0.24193 0.25057 0.31498 0.32804 Eigenvalues --- 0.33116 0.35024 0.35064 0.35087 0.35123 Eigenvalues --- 0.36813 0.42161 0.42466 0.45261 0.45645 Eigenvalues --- 0.45869 0.45958 0.46483 0.46963 0.47476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.37980719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10492 -0.10492 Iteration 1 RMS(Cart)= 0.00081734 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 0.00007 -0.00004 0.00024 0.00019 2.84954 R2 2.06769 -0.00001 0.00008 -0.00007 0.00001 2.06770 R3 2.07158 0.00001 0.00010 0.00002 0.00012 2.07171 R4 2.06689 0.00002 0.00009 0.00004 0.00013 2.06702 R5 2.63852 0.00005 -0.00001 0.00011 0.00011 2.63862 R6 2.63744 -0.00004 -0.00001 -0.00009 -0.00010 2.63734 R7 2.62471 0.00001 0.00000 0.00001 0.00001 2.62472 R8 2.05565 -0.00001 -0.00001 -0.00002 -0.00003 2.05562 R9 2.64463 -0.00003 0.00000 -0.00008 -0.00008 2.64455 R10 2.05478 0.00001 0.00000 0.00003 0.00003 2.05481 R11 2.64333 0.00002 0.00000 0.00005 0.00005 2.64338 R12 2.64525 0.00001 0.00000 0.00002 0.00003 2.64528 R13 2.62589 0.00001 0.00001 0.00002 0.00003 2.62592 R14 2.05481 -0.00001 0.00000 -0.00002 -0.00002 2.05478 R15 2.05544 0.00001 0.00001 0.00003 0.00004 2.05548 R16 1.91282 0.00000 0.00001 -0.00001 0.00000 1.91283 R17 1.91283 0.00000 -0.00001 0.00001 0.00000 1.91282 A1 1.94249 -0.00002 -0.00002 -0.00014 -0.00016 1.94233 A2 1.94512 -0.00001 -0.00010 -0.00008 -0.00017 1.94494 A3 1.94108 0.00000 -0.00011 0.00001 -0.00010 1.94099 A4 1.87345 0.00002 0.00013 0.00018 0.00031 1.87376 A5 1.88346 0.00001 0.00010 0.00010 0.00020 1.88366 A6 1.87497 0.00000 0.00002 -0.00007 -0.00005 1.87492 A7 2.11574 -0.00003 -0.00007 -0.00015 -0.00022 2.11553 A8 2.11783 0.00005 0.00005 0.00020 0.00025 2.11808 A9 2.04943 -0.00001 0.00001 -0.00005 -0.00004 2.04939 A10 2.12283 0.00000 -0.00003 0.00002 -0.00001 2.12282 A11 2.08205 0.00001 0.00003 0.00004 0.00007 2.08212 A12 2.07830 -0.00001 0.00001 -0.00006 -0.00005 2.07824 A13 2.10309 0.00000 0.00003 0.00000 0.00003 2.10312 A14 2.09602 0.00000 -0.00004 -0.00002 -0.00005 2.09597 A15 2.08402 0.00000 0.00001 0.00001 0.00002 2.08404 A16 2.06505 0.00000 0.00000 -0.00001 -0.00001 2.06504 A17 2.10799 0.00000 0.00003 -0.00002 0.00001 2.10800 A18 2.10881 0.00001 -0.00003 0.00002 -0.00001 2.10880 A19 2.10301 0.00000 -0.00003 0.00000 -0.00003 2.10298 A20 2.08440 -0.00001 -0.00001 -0.00004 -0.00004 2.08435 A21 2.09573 0.00000 0.00004 0.00003 0.00007 2.09579 A22 2.12294 0.00001 0.00002 0.00003 0.00005 2.12299 A23 2.08214 -0.00001 -0.00001 -0.00004 -0.00005 2.08209 A24 2.07811 0.00000 -0.00001 0.00001 0.00000 2.07811 A25 1.98865 -0.00001 0.00002 -0.00010 -0.00008 1.98857 A26 1.98859 0.00001 -0.00003 0.00006 0.00003 1.98862 A27 1.93385 0.00000 0.00000 -0.00001 -0.00002 1.93383 D1 -0.59965 -0.00001 -0.00023 -0.00210 -0.00233 -0.60197 D2 2.56324 -0.00001 -0.00020 -0.00209 -0.00229 2.56095 D3 1.49110 -0.00001 -0.00015 -0.00201 -0.00216 1.48894 D4 -1.62919 -0.00001 -0.00012 -0.00201 -0.00212 -1.63132 D5 -2.70037 -0.00002 -0.00026 -0.00214 -0.00240 -2.70277 D6 0.46252 -0.00002 -0.00023 -0.00213 -0.00237 0.46016 D7 -3.11536 0.00000 -0.00002 0.00010 0.00008 -3.11527 D8 0.02660 0.00000 0.00000 0.00012 0.00012 0.02672 D9 0.00574 0.00000 -0.00004 0.00010 0.00005 0.00580 D10 -3.13548 0.00000 -0.00002 0.00011 0.00009 -3.13540 D11 3.11545 0.00000 0.00006 -0.00019 -0.00013 3.11533 D12 -0.02686 0.00000 -0.00001 0.00004 0.00003 -0.02683 D13 -0.00562 0.00000 0.00009 -0.00018 -0.00009 -0.00571 D14 3.13525 0.00000 0.00002 0.00005 0.00006 3.13532 D15 -0.00157 0.00000 -0.00003 0.00002 -0.00001 -0.00158 D16 -3.13206 0.00000 -0.00002 -0.00002 -0.00004 -3.13211 D17 3.13966 0.00000 -0.00005 0.00000 -0.00005 3.13961 D18 0.00917 0.00000 -0.00004 -0.00004 -0.00008 0.00909 D19 -0.00287 0.00000 0.00006 -0.00006 0.00001 -0.00287 D20 -3.08954 0.00000 0.00001 0.00011 0.00012 -3.08942 D21 3.12770 0.00000 0.00005 -0.00001 0.00004 3.12773 D22 0.04102 0.00000 0.00000 0.00016 0.00015 0.04118 D23 0.00299 0.00000 -0.00002 -0.00003 -0.00005 0.00295 D24 -3.12773 0.00000 0.00000 0.00005 0.00005 -3.12768 D25 3.08964 0.00000 0.00004 -0.00020 -0.00016 3.08948 D26 -0.04109 0.00000 0.00006 -0.00012 -0.00006 -0.04115 D27 -2.72176 0.00000 0.00001 -0.00003 -0.00003 -2.72179 D28 -0.47937 0.00000 0.00000 -0.00010 -0.00010 -0.47947 D29 0.47613 0.00000 -0.00005 0.00014 0.00009 0.47622 D30 2.71852 0.00000 -0.00006 0.00008 0.00002 2.71854 D31 0.00132 0.00000 -0.00006 0.00015 0.00009 0.00141 D32 -3.13955 0.00000 0.00001 -0.00008 -0.00007 -3.13962 D33 3.13198 0.00000 -0.00008 0.00007 -0.00001 3.13197 D34 -0.00890 0.00000 -0.00001 -0.00015 -0.00017 -0.00906 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003965 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-1.218413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000200 0.000772 -0.000100 2 6 0 -0.000975 0.000848 1.507814 3 6 0 1.192670 0.001044 2.232289 4 6 0 1.201936 -0.030007 3.620852 5 6 0 0.000999 -0.060780 4.338641 6 6 0 -1.200489 -0.055842 3.622335 7 6 0 -1.193043 -0.024697 2.233128 8 1 0 -2.140892 -0.019630 1.699581 9 1 0 -2.144301 -0.066241 4.162177 10 7 0 0.001900 -0.029443 5.738112 11 1 0 -0.827342 -0.429836 6.158398 12 1 0 0.838989 -0.414646 6.157036 13 1 0 2.146122 -0.020166 4.160081 14 1 0 2.139737 0.026488 1.697787 15 1 0 0.840748 0.578191 -0.396709 16 1 0 0.084082 -1.016277 -0.400658 17 1 0 -0.922654 0.433884 -0.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507914 0.000000 3 C 2.530918 1.396300 0.000000 4 C 3.815287 2.431641 1.388941 0.000000 5 C 4.339178 2.831499 2.420872 1.399435 0.000000 6 C 3.816660 2.431717 2.768154 2.402564 1.398818 7 C 2.532150 1.395622 2.385852 2.767983 2.420790 8 H 2.733789 2.148590 3.375921 3.855631 3.399122 9 H 4.682726 3.412329 3.855434 3.389933 2.152552 10 N 5.738292 4.230408 3.702655 2.433696 1.399822 11 H 6.228751 4.743027 4.436263 3.273678 2.033190 12 H 6.227877 4.742725 3.962514 2.590734 2.033226 13 H 4.681081 3.412476 2.150791 1.087360 2.152926 14 H 2.731502 2.149278 1.087785 2.140290 3.399401 15 H 1.094181 2.160793 2.714513 4.079358 4.851495 16 H 1.096300 2.164265 3.032544 4.288925 4.835374 17 H 1.093819 2.159564 3.401894 4.568240 4.849754 6 7 8 9 10 6 C 0.000000 7 C 1.389576 0.000000 8 H 2.140713 1.087711 0.000000 9 H 1.087345 2.151243 2.463040 0.000000 10 N 2.433711 3.703083 4.571804 2.662913 0.000000 11 H 2.590506 3.963031 4.666340 2.418983 1.012224 12 H 3.273059 4.436019 5.376303 3.605672 1.012223 13 H 3.389727 3.855281 4.942930 4.290671 2.662322 14 H 3.855875 3.375890 4.280878 4.943157 4.571400 15 H 4.552072 3.378731 3.693507 5.487190 6.221649 16 H 4.330939 3.090487 3.217890 5.166017 6.218127 17 H 4.058162 2.683049 2.466507 4.746028 6.221244 11 12 13 14 15 11 H 0.000000 12 H 1.666401 0.000000 13 H 3.605910 2.419099 0.000000 14 H 5.376693 4.665987 2.462744 0.000000 15 H 6.838718 6.628521 4.777694 2.525602 0.000000 16 H 6.647994 6.628363 5.103390 3.117138 1.764904 17 H 6.612320 6.839095 5.512411 3.732368 1.769296 16 17 16 H 0.000000 17 H 1.765362 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902622 -0.000406 0.023750 2 6 0 -1.395049 0.000983 -0.008300 3 6 0 -0.670299 -1.192492 -0.011068 4 6 0 0.718614 -1.201226 -0.009358 5 6 0 1.436449 0.000075 -0.006671 6 6 0 0.719755 1.201338 -0.009293 7 6 0 -0.669798 1.193360 -0.010905 8 1 0 -1.203683 2.141024 -0.014813 9 1 0 1.259346 2.145285 -0.020449 10 7 0 2.834942 -0.000962 -0.067653 11 1 0 3.263311 0.832583 0.314837 12 1 0 3.262245 -0.833815 0.317528 13 1 0 1.257862 -2.145386 -0.020513 14 1 0 -1.204869 -2.139854 -0.015031 15 1 0 -3.311068 -0.847150 -0.536097 16 1 0 -3.281505 -0.073442 1.049901 17 1 0 -3.308530 0.917696 -0.410721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864433 1.4555736 1.1600824 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6706381810 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000000 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -326.764499630 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000013689 -0.000011865 -0.000028768 2 6 -0.000020361 -0.000002876 0.000015453 3 6 0.000001459 -0.000014743 0.000012653 4 6 0.000015878 0.000003555 -0.000009916 5 6 -0.000024502 -0.000000750 -0.000003907 6 6 0.000014137 0.000001484 0.000007560 7 6 0.000001644 0.000014604 -0.000007978 8 1 0.000001183 -0.000003630 0.000002900 9 1 -0.000000483 -0.000004437 -0.000001852 10 7 0.000004964 0.000005018 0.000001661 11 1 0.000000965 -0.000001971 -0.000000515 12 1 0.000002796 0.000000705 0.000001658 13 1 -0.000000155 0.000004600 0.000000093 14 1 0.000003625 0.000002266 -0.000002840 15 1 -0.000027596 -0.000004405 0.000003175 16 1 0.000015831 0.000035143 0.000005908 17 1 0.000024305 -0.000022698 0.000004714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035143 RMS 0.000011978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034356 RMS 0.000007935 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-07 DEPred=-1.22D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.64D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00150 0.01534 0.01695 0.02008 0.02114 Eigenvalues --- 0.02152 0.02161 0.02180 0.02195 0.02215 Eigenvalues --- 0.02236 0.04711 0.07111 0.07385 0.15992 Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16383 0.17588 0.22283 0.22994 Eigenvalues --- 0.24059 0.24709 0.25139 0.32605 0.33037 Eigenvalues --- 0.33605 0.35013 0.35078 0.35116 0.35181 Eigenvalues --- 0.40391 0.42272 0.42440 0.45246 0.45640 Eigenvalues --- 0.45931 0.46069 0.46459 0.47341 0.51933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.19298599D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.53033 -1.52497 -0.00536 Iteration 1 RMS(Cart)= 0.00267153 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84954 0.00001 0.00029 -0.00004 0.00026 2.84980 R2 2.06770 -0.00002 0.00003 -0.00005 -0.00003 2.06767 R3 2.07171 -0.00003 0.00019 -0.00012 0.00007 2.07177 R4 2.06702 -0.00003 0.00021 -0.00011 0.00010 2.06712 R5 2.63862 0.00001 0.00016 0.00001 0.00017 2.63880 R6 2.63734 -0.00001 -0.00015 -0.00004 -0.00019 2.63715 R7 2.62472 -0.00001 0.00002 -0.00005 -0.00003 2.62469 R8 2.05562 0.00000 -0.00005 0.00002 -0.00003 2.05558 R9 2.64455 0.00001 -0.00012 0.00007 -0.00004 2.64451 R10 2.05481 0.00000 0.00005 -0.00001 0.00004 2.05485 R11 2.64338 -0.00001 0.00008 -0.00006 0.00002 2.64340 R12 2.64528 0.00000 0.00004 0.00001 0.00005 2.64533 R13 2.62592 0.00000 0.00005 0.00001 0.00006 2.62598 R14 2.05478 0.00000 -0.00004 0.00000 -0.00003 2.05475 R15 2.05548 0.00000 0.00005 -0.00001 0.00004 2.05552 R16 1.91283 0.00000 0.00000 0.00001 0.00001 1.91284 R17 1.91282 0.00000 0.00000 0.00001 0.00001 1.91283 A1 1.94233 0.00000 -0.00025 0.00000 -0.00025 1.94208 A2 1.94494 0.00001 -0.00027 -0.00001 -0.00028 1.94466 A3 1.94099 0.00001 -0.00016 -0.00003 -0.00019 1.94080 A4 1.87376 -0.00001 0.00048 -0.00001 0.00047 1.87424 A5 1.88366 -0.00001 0.00031 0.00000 0.00030 1.88396 A6 1.87492 0.00000 -0.00007 0.00006 0.00000 1.87492 A7 2.11553 -0.00001 -0.00033 -0.00017 -0.00050 2.11503 A8 2.11808 0.00001 0.00039 0.00012 0.00051 2.11860 A9 2.04939 0.00000 -0.00006 0.00004 -0.00001 2.04938 A10 2.12282 0.00000 -0.00002 -0.00004 -0.00006 2.12276 A11 2.08212 0.00000 0.00010 0.00002 0.00013 2.08225 A12 2.07824 0.00000 -0.00008 0.00002 -0.00006 2.07818 A13 2.10312 0.00000 0.00005 0.00000 0.00005 2.10318 A14 2.09597 0.00000 -0.00008 -0.00002 -0.00010 2.09586 A15 2.08404 0.00000 0.00003 0.00002 0.00005 2.08409 A16 2.06504 0.00000 -0.00001 0.00001 0.00000 2.06505 A17 2.10800 -0.00001 0.00002 0.00002 0.00003 2.10804 A18 2.10880 0.00000 -0.00001 -0.00002 -0.00004 2.10877 A19 2.10298 0.00000 -0.00004 -0.00002 -0.00006 2.10292 A20 2.08435 0.00000 -0.00006 0.00002 -0.00004 2.08431 A21 2.09579 0.00000 0.00011 0.00000 0.00010 2.09590 A22 2.12299 0.00000 0.00008 0.00000 0.00008 2.12307 A23 2.08209 0.00000 -0.00008 0.00003 -0.00005 2.08204 A24 2.07811 0.00000 0.00000 -0.00003 -0.00003 2.07808 A25 1.98857 0.00000 -0.00013 0.00001 -0.00012 1.98845 A26 1.98862 0.00000 0.00005 -0.00006 -0.00002 1.98860 A27 1.93383 0.00000 -0.00003 -0.00003 -0.00006 1.93377 D1 -0.60197 -0.00001 -0.00357 -0.00391 -0.00748 -0.60945 D2 2.56095 -0.00001 -0.00352 -0.00402 -0.00753 2.55342 D3 1.48894 -0.00001 -0.00331 -0.00393 -0.00724 1.48170 D4 -1.63132 -0.00002 -0.00326 -0.00404 -0.00729 -1.63861 D5 -2.70277 -0.00001 -0.00369 -0.00388 -0.00757 -2.71033 D6 0.46016 -0.00001 -0.00363 -0.00398 -0.00762 0.45254 D7 -3.11527 0.00000 0.00013 -0.00023 -0.00010 -3.11537 D8 0.02672 0.00000 0.00018 -0.00016 0.00002 0.02674 D9 0.00580 0.00000 0.00008 -0.00012 -0.00005 0.00575 D10 -3.13540 0.00000 0.00013 -0.00006 0.00007 -3.13532 D11 3.11533 0.00000 -0.00019 0.00027 0.00008 3.11541 D12 -0.02683 0.00000 0.00004 0.00011 0.00015 -0.02668 D13 -0.00571 0.00000 -0.00014 0.00017 0.00004 -0.00568 D14 3.13532 0.00000 0.00010 0.00001 0.00011 3.13542 D15 -0.00158 0.00000 -0.00002 0.00001 -0.00001 -0.00159 D16 -3.13211 0.00000 -0.00007 0.00001 -0.00006 -3.13217 D17 3.13961 0.00000 -0.00007 -0.00005 -0.00013 3.13949 D18 0.00909 0.00000 -0.00012 -0.00005 -0.00018 0.00891 D19 -0.00287 0.00000 0.00001 0.00005 0.00007 -0.00280 D20 -3.08942 0.00000 0.00019 -0.00011 0.00007 -3.08935 D21 3.12773 0.00000 0.00006 0.00005 0.00012 3.12785 D22 0.04118 0.00000 0.00023 -0.00011 0.00012 0.04130 D23 0.00295 0.00000 -0.00007 0.00000 -0.00007 0.00287 D24 -3.12768 0.00000 0.00008 -0.00007 0.00002 -3.12766 D25 3.08948 0.00000 -0.00024 0.00016 -0.00008 3.08940 D26 -0.04115 0.00000 -0.00009 0.00010 0.00001 -0.04114 D27 -2.72179 0.00000 -0.00004 0.00010 0.00006 -2.72173 D28 -0.47947 0.00000 -0.00016 0.00000 -0.00015 -0.47963 D29 0.47622 0.00000 0.00014 -0.00007 0.00007 0.47629 D30 2.71854 0.00000 0.00002 -0.00017 -0.00015 2.71839 D31 0.00141 0.00000 0.00014 -0.00011 0.00002 0.00144 D32 -3.13962 0.00000 -0.00010 0.00005 -0.00005 -3.13966 D33 3.13197 0.00000 -0.00002 -0.00005 -0.00007 3.13190 D34 -0.00906 0.00000 -0.00026 0.00012 -0.00014 -0.00920 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013097 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-2.593236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000409 0.000840 -0.000258 2 6 0 -0.001302 0.000811 1.507792 3 6 0 1.192527 0.000019 2.232143 4 6 0 1.201880 -0.031020 3.620689 5 6 0 0.001034 -0.060767 4.338629 6 6 0 -1.200557 -0.054908 3.622481 7 6 0 -1.193190 -0.023779 2.233242 8 1 0 -2.141111 -0.018027 1.699781 9 1 0 -2.144265 -0.064488 4.162484 10 7 0 0.002099 -0.029325 5.738126 11 1 0 -0.827448 -0.429095 6.158419 12 1 0 0.838867 -0.415303 6.156984 13 1 0 2.146192 -0.022015 4.159751 14 1 0 2.139589 0.024772 1.697633 15 1 0 0.837283 0.583949 -0.396271 16 1 0 0.091013 -1.015766 -0.400576 17 1 0 -0.925332 0.427762 -0.396861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508051 0.000000 3 C 2.530762 1.396392 0.000000 4 C 3.815207 2.431665 1.388925 0.000000 5 C 4.339325 2.831508 2.420875 1.399412 0.000000 6 C 3.817023 2.431713 2.768196 2.402556 1.398829 7 C 2.532550 1.395522 2.385836 2.767927 2.420784 8 H 2.734337 2.148487 3.375926 3.855599 3.399137 9 H 4.683195 3.412323 3.855458 3.389889 2.152521 10 N 5.738464 4.230443 3.702688 2.433725 1.399851 11 H 6.228924 4.742960 4.436224 3.273638 2.033146 12 H 6.227987 4.742787 3.962568 2.590800 2.033242 13 H 4.680874 3.412497 2.150729 1.087379 2.152952 14 H 2.731208 2.149425 1.087768 2.140224 3.399353 15 H 1.094166 2.160724 2.715830 4.080084 4.851212 16 H 1.096336 2.164213 3.029251 4.286528 4.835306 17 H 1.093870 2.159588 3.402932 4.569050 4.849916 6 7 8 9 10 6 C 0.000000 7 C 1.389607 0.000000 8 H 2.140742 1.087735 0.000000 9 H 1.087327 2.151319 2.463143 0.000000 10 N 2.433720 3.703102 4.571839 2.662849 0.000000 11 H 2.590407 3.962961 4.666277 2.418823 1.012231 12 H 3.273048 4.436023 5.376314 3.605577 1.012226 13 H 3.389759 3.855245 4.942917 4.290668 2.662415 14 H 3.855900 3.375893 4.280914 4.943163 4.571365 15 H 4.550966 3.377350 3.691428 5.485649 6.221291 16 H 4.333172 3.093576 3.223252 5.169420 6.218090 17 H 4.057564 2.681992 2.464296 4.745075 6.221505 11 12 13 14 15 11 H 0.000000 12 H 1.666373 0.000000 13 H 3.605956 2.419238 0.000000 14 H 5.376608 4.665978 2.462571 0.000000 15 H 6.838242 6.629001 4.778888 2.528461 0.000000 16 H 6.648922 6.627325 5.099793 3.111570 1.765228 17 H 6.611769 6.839301 5.513553 3.734039 1.769521 16 17 16 H 0.000000 17 H 1.765430 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902762 -0.000588 0.023664 2 6 0 -1.395051 0.001328 -0.008277 3 6 0 -0.670433 -1.192335 -0.011012 4 6 0 0.718463 -1.201191 -0.009310 5 6 0 1.436456 -0.000011 -0.006672 6 6 0 0.719929 1.201365 -0.009253 7 6 0 -0.669655 1.193501 -0.010865 8 1 0 -1.203446 2.141245 -0.014699 9 1 0 1.259687 2.145195 -0.020461 10 7 0 2.834973 -0.001198 -0.067748 11 1 0 3.263354 0.832326 0.314794 12 1 0 3.262204 -0.834044 0.317534 13 1 0 1.257539 -2.145473 -0.020384 14 1 0 -1.205019 -2.139669 -0.015056 15 1 0 -3.310750 -0.843251 -0.542609 16 1 0 -3.281421 -0.081170 1.049371 17 1 0 -3.308641 0.920824 -0.403904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864333 1.4555266 1.1600542 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6674522517 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000000 0.000024 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -326.764500062 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000129652 -0.000049177 0.000089234 2 6 0.000117536 -0.000004260 -0.000038295 3 6 -0.000061666 -0.000006760 0.000044527 4 6 0.000077799 0.000003334 -0.000039870 5 6 -0.000099141 -0.000000690 0.000010743 6 6 0.000076782 0.000010123 0.000026295 7 6 -0.000078499 0.000007415 -0.000030818 8 1 0.000012516 -0.000001137 0.000013039 9 1 -0.000013469 -0.000007360 -0.000006635 10 7 0.000004182 -0.000003939 -0.000011309 11 1 0.000004090 0.000001782 0.000002715 12 1 0.000005443 0.000001424 -0.000000118 13 1 -0.000014225 0.000007633 0.000003409 14 1 0.000008444 -0.000003883 -0.000018819 15 1 -0.000028270 -0.000019285 -0.000038538 16 1 0.000040941 0.000082183 -0.000011495 17 1 0.000077190 -0.000017404 0.000005936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129652 RMS 0.000044021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074802 RMS 0.000022561 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.32D-07 DEPred=-2.59D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.83D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00069 0.01536 0.01695 0.02011 0.02114 Eigenvalues --- 0.02154 0.02160 0.02180 0.02195 0.02222 Eigenvalues --- 0.02254 0.04717 0.07113 0.07615 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16429 0.18528 0.22458 0.22999 Eigenvalues --- 0.24098 0.25059 0.27845 0.32772 0.33021 Eigenvalues --- 0.33894 0.34888 0.35071 0.35112 0.35141 Eigenvalues --- 0.38596 0.42203 0.42410 0.45320 0.45648 Eigenvalues --- 0.45986 0.46068 0.46418 0.47435 0.61267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.04197941D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.91852 -3.93159 1.87270 0.14037 Iteration 1 RMS(Cart)= 0.00441884 RMS(Int)= 0.00002221 Iteration 2 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84980 -0.00005 0.00016 -0.00010 0.00007 2.84987 R2 2.06767 -0.00002 -0.00019 0.00015 -0.00004 2.06763 R3 2.07177 -0.00007 -0.00025 0.00012 -0.00013 2.07165 R4 2.06712 -0.00007 -0.00020 0.00007 -0.00013 2.06699 R5 2.63880 -0.00003 0.00013 0.00002 0.00015 2.63895 R6 2.63715 0.00003 -0.00016 -0.00001 -0.00016 2.63699 R7 2.62469 -0.00002 -0.00007 -0.00002 -0.00010 2.62459 R8 2.05558 0.00002 0.00002 -0.00001 0.00001 2.05560 R9 2.64451 0.00005 0.00007 0.00002 0.00009 2.64460 R10 2.05485 -0.00001 0.00001 -0.00001 0.00000 2.05485 R11 2.64340 -0.00004 -0.00007 -0.00004 -0.00011 2.64329 R12 2.64533 -0.00001 0.00005 -0.00001 0.00004 2.64537 R13 2.62598 0.00000 0.00004 0.00008 0.00012 2.62610 R14 2.05475 0.00001 -0.00001 0.00001 0.00000 2.05475 R15 2.05552 -0.00002 0.00000 -0.00002 -0.00001 2.05551 R16 1.91284 0.00000 0.00001 -0.00002 -0.00001 1.91283 R17 1.91283 0.00000 0.00002 0.00000 0.00002 1.91285 A1 1.94208 0.00004 -0.00012 0.00012 0.00000 1.94207 A2 1.94466 0.00004 -0.00006 0.00014 0.00008 1.94475 A3 1.94080 0.00002 -0.00002 -0.00007 -0.00009 1.94071 A4 1.87424 -0.00006 0.00010 -0.00017 -0.00007 1.87417 A5 1.88396 -0.00004 0.00005 -0.00013 -0.00007 1.88389 A6 1.87492 -0.00001 0.00006 0.00010 0.00015 1.87507 A7 2.11503 0.00005 -0.00043 0.00009 -0.00034 2.11469 A8 2.11860 -0.00005 0.00040 -0.00006 0.00034 2.11894 A9 2.04938 0.00001 0.00003 -0.00003 0.00000 2.04938 A10 2.12276 0.00001 -0.00005 0.00005 0.00000 2.12276 A11 2.08225 -0.00002 0.00007 -0.00007 0.00001 2.08225 A12 2.07818 0.00001 -0.00002 0.00002 0.00000 2.07818 A13 2.10318 -0.00001 0.00000 -0.00001 -0.00001 2.10317 A14 2.09586 0.00002 -0.00005 0.00007 0.00002 2.09589 A15 2.08409 0.00000 0.00005 -0.00006 -0.00002 2.08408 A16 2.06505 0.00000 0.00002 -0.00002 0.00000 2.06505 A17 2.10804 -0.00002 0.00000 -0.00007 -0.00007 2.10797 A18 2.10877 0.00002 -0.00001 0.00008 0.00007 2.10883 A19 2.10292 0.00001 -0.00002 0.00003 0.00001 2.10294 A20 2.08431 0.00001 0.00001 0.00001 0.00001 2.08433 A21 2.09590 -0.00002 0.00001 -0.00004 -0.00003 2.09587 A22 2.12307 -0.00002 0.00002 -0.00002 0.00000 2.12307 A23 2.08204 0.00001 0.00002 0.00000 0.00001 2.08205 A24 2.07808 0.00000 -0.00004 0.00003 -0.00001 2.07807 A25 1.98845 0.00001 -0.00008 0.00002 -0.00007 1.98838 A26 1.98860 0.00000 -0.00006 0.00003 -0.00003 1.98857 A27 1.93377 0.00000 -0.00008 0.00002 -0.00006 1.93372 D1 -0.60945 -0.00001 -0.00936 -0.00288 -0.01224 -0.62169 D2 2.55342 -0.00001 -0.00957 -0.00306 -0.01263 2.54079 D3 1.48170 -0.00002 -0.00935 -0.00292 -0.01227 1.46943 D4 -1.63861 -0.00003 -0.00956 -0.00310 -0.01266 -1.65127 D5 -2.71033 0.00001 -0.00933 -0.00275 -0.01208 -2.72242 D6 0.45254 0.00000 -0.00954 -0.00293 -0.01247 0.44007 D7 -3.11537 0.00000 -0.00034 -0.00008 -0.00042 -3.11580 D8 0.02674 0.00000 -0.00021 -0.00015 -0.00036 0.02638 D9 0.00575 0.00000 -0.00014 0.00009 -0.00004 0.00571 D10 -3.13532 0.00000 0.00000 0.00002 0.00002 -3.13530 D11 3.11541 0.00000 0.00033 0.00000 0.00032 3.11573 D12 -0.02668 0.00000 0.00024 0.00020 0.00044 -0.02624 D13 -0.00568 0.00000 0.00014 -0.00018 -0.00005 -0.00572 D14 3.13542 0.00000 0.00005 0.00002 0.00007 3.13550 D15 -0.00159 0.00000 0.00006 0.00003 0.00009 -0.00150 D16 -3.13217 0.00000 0.00000 0.00005 0.00005 -3.13211 D17 3.13949 0.00000 -0.00008 0.00010 0.00002 3.13951 D18 0.00891 0.00000 -0.00013 0.00012 -0.00001 0.00890 D19 -0.00280 0.00000 0.00003 -0.00007 -0.00004 -0.00284 D20 -3.08935 0.00000 -0.00012 0.00018 0.00006 -3.08929 D21 3.12785 0.00000 0.00008 -0.00008 -0.00001 3.12785 D22 0.04130 0.00000 -0.00007 0.00016 0.00009 0.04140 D23 0.00287 0.00000 -0.00003 -0.00002 -0.00005 0.00283 D24 -3.12766 0.00000 -0.00008 0.00003 -0.00006 -3.12772 D25 3.08940 0.00000 0.00012 -0.00027 -0.00015 3.08925 D26 -0.04114 0.00000 0.00006 -0.00022 -0.00016 -0.04130 D27 -2.72173 0.00000 0.00016 -0.00017 -0.00001 -2.72174 D28 -0.47963 0.00000 -0.00008 -0.00010 -0.00018 -0.47981 D29 0.47629 0.00000 0.00001 0.00008 0.00010 0.47639 D30 2.71839 0.00000 -0.00023 0.00016 -0.00008 2.71832 D31 0.00144 0.00000 -0.00006 0.00015 0.00009 0.00153 D32 -3.13966 0.00000 0.00003 -0.00005 -0.00003 -3.13969 D33 3.13190 0.00000 0.00000 0.00010 0.00010 3.13200 D34 -0.00920 0.00000 0.00009 -0.00010 -0.00002 -0.00922 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021635 0.001800 NO RMS Displacement 0.004419 0.001200 NO Predicted change in Energy=-1.196837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000507 0.000925 -0.000297 2 6 0 -0.001549 0.000545 1.507788 3 6 0 1.192425 -0.001826 2.232046 4 6 0 1.201885 -0.032702 3.620545 5 6 0 0.001029 -0.060785 4.338631 6 6 0 -1.200573 -0.053391 3.622630 7 6 0 -1.193319 -0.022339 2.233323 8 1 0 -2.141289 -0.015399 1.699977 9 1 0 -2.144246 -0.061717 4.162711 10 7 0 0.002372 -0.029091 5.738143 11 1 0 -0.827642 -0.427727 6.158584 12 1 0 0.838666 -0.416229 6.156908 13 1 0 2.146254 -0.024900 4.159528 14 1 0 2.139468 0.021595 1.697432 15 1 0 0.830956 0.593329 -0.395978 16 1 0 0.102461 -1.014431 -0.400877 17 1 0 -0.929717 0.417805 -0.396905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508087 0.000000 3 C 2.530619 1.396471 0.000000 4 C 3.815094 2.431687 1.388874 0.000000 5 C 4.339367 2.831509 2.420867 1.399461 0.000000 6 C 3.817217 2.431692 2.768180 2.402548 1.398771 7 C 2.532750 1.395435 2.385832 2.767941 2.420799 8 H 2.734683 2.148413 3.375934 3.855605 3.399129 9 H 4.683431 3.412278 3.855441 3.389893 2.152476 10 N 5.738519 4.230461 3.702659 2.433735 1.399872 11 H 6.229076 4.742968 4.436187 3.273631 2.033118 12 H 6.227977 4.742782 3.962501 2.590783 2.033250 13 H 4.680710 3.412541 2.150700 1.087381 2.152988 14 H 2.730910 2.149503 1.087774 2.140181 3.399359 15 H 1.094144 2.160737 2.718710 4.081907 4.851100 16 H 1.096269 2.164254 3.024182 4.283032 4.835563 17 H 1.093802 2.159504 3.404550 4.570185 4.849808 6 7 8 9 10 6 C 0.000000 7 C 1.389673 0.000000 8 H 2.140790 1.087728 0.000000 9 H 1.087325 2.151360 2.463171 0.000000 10 N 2.433735 3.703173 4.571898 2.662897 0.000000 11 H 2.590418 3.963046 4.666354 2.418867 1.012227 12 H 3.273028 4.436060 5.376340 3.605588 1.012239 13 H 3.389738 3.855259 4.942925 4.290659 2.662382 14 H 3.855890 3.375882 4.280918 4.943152 4.571335 15 H 4.549128 3.374901 3.687522 5.482933 6.221046 16 H 4.337062 3.098758 3.232038 5.175103 6.218399 17 H 4.056113 2.679797 2.460180 4.742902 6.221521 11 12 13 14 15 11 H 0.000000 12 H 1.666349 0.000000 13 H 3.605905 2.419183 0.000000 14 H 5.376570 4.665908 2.462545 0.000000 15 H 6.837820 6.630202 4.781721 2.534058 0.000000 16 H 6.651003 6.626039 5.094464 3.102523 1.765112 17 H 6.610581 6.839244 5.515313 3.736727 1.769401 16 17 16 H 0.000000 17 H 1.765420 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902802 -0.000720 0.023450 2 6 0 -1.395047 0.001585 -0.008095 3 6 0 -0.670490 -1.192207 -0.010842 4 6 0 0.718355 -1.201176 -0.009271 5 6 0 1.436460 -0.000006 -0.006653 6 6 0 0.720050 1.201372 -0.009168 7 6 0 -0.669601 1.193625 -0.010755 8 1 0 -1.203300 2.141414 -0.014513 9 1 0 1.259861 2.145169 -0.020337 10 7 0 2.834990 -0.001391 -0.067937 11 1 0 3.263483 0.832070 0.314605 12 1 0 3.262138 -0.834276 0.317388 13 1 0 1.257377 -2.145489 -0.020401 14 1 0 -1.205154 -2.139503 -0.014851 15 1 0 -3.310641 -0.836271 -0.553330 16 1 0 -3.281777 -0.094051 1.047888 17 1 0 -3.308461 0.925839 -0.392883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864854 1.4555059 1.1600419 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6668145039 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 0.000002 0.000016 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -326.764500619 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000139648 -0.000050133 0.000140567 2 6 0.000154850 0.000001034 -0.000058722 3 6 -0.000070031 -0.000004788 0.000052141 4 6 0.000080256 -0.000000490 -0.000053013 5 6 -0.000102709 0.000013461 0.000019677 6 6 0.000074101 0.000010206 0.000026185 7 6 -0.000091219 -0.000006896 -0.000022576 8 1 0.000012154 0.000000927 0.000014173 9 1 -0.000014428 -0.000005929 -0.000006596 10 7 0.000014044 -0.000015325 -0.000019936 11 1 -0.000002003 0.000002028 0.000007725 12 1 -0.000001172 0.000004736 -0.000004806 13 1 -0.000013932 0.000006508 0.000003183 14 1 0.000008307 -0.000004825 -0.000020850 15 1 -0.000000411 -0.000005908 -0.000052812 16 1 0.000038530 0.000052737 -0.000022449 17 1 0.000053312 0.000002657 -0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154850 RMS 0.000049542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070823 RMS 0.000023178 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.57D-07 DEPred=-1.20D-07 R= 4.65D+00 Trust test= 4.65D+00 RLast= 3.04D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00040 0.01533 0.01695 0.02014 0.02113 Eigenvalues --- 0.02153 0.02160 0.02179 0.02195 0.02217 Eigenvalues --- 0.02267 0.04726 0.07115 0.07544 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.16009 0.16446 0.18142 0.22322 0.23004 Eigenvalues --- 0.24111 0.25082 0.28598 0.32755 0.33037 Eigenvalues --- 0.34421 0.34745 0.35071 0.35110 0.35131 Eigenvalues --- 0.37336 0.42240 0.42423 0.45294 0.45668 Eigenvalues --- 0.45972 0.46113 0.46364 0.47431 0.62781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.02392392D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.53989 -2.93512 1.37781 0.15255 -0.13513 Iteration 1 RMS(Cart)= 0.00330906 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84987 -0.00006 -0.00032 0.00009 -0.00023 2.84964 R2 2.06763 0.00002 0.00008 0.00004 0.00012 2.06775 R3 2.07165 -0.00004 -0.00016 0.00005 -0.00011 2.07153 R4 2.06699 -0.00004 -0.00021 0.00007 -0.00015 2.06684 R5 2.63895 -0.00004 -0.00002 0.00003 0.00001 2.63895 R6 2.63699 0.00005 0.00000 0.00003 0.00003 2.63702 R7 2.62459 -0.00003 -0.00011 -0.00004 -0.00015 2.62444 R8 2.05560 0.00002 0.00005 0.00001 0.00006 2.05565 R9 2.64460 0.00006 0.00020 0.00001 0.00022 2.64481 R10 2.05485 -0.00001 -0.00005 0.00002 -0.00003 2.05482 R11 2.64329 -0.00005 -0.00020 0.00001 -0.00019 2.64310 R12 2.64537 -0.00002 -0.00001 -0.00003 -0.00004 2.64534 R13 2.62610 0.00000 0.00012 -0.00003 0.00009 2.62619 R14 2.05475 0.00001 0.00004 -0.00001 0.00003 2.05477 R15 2.05551 -0.00002 -0.00007 0.00001 -0.00007 2.05544 R16 1.91283 0.00001 -0.00002 0.00003 0.00001 1.91284 R17 1.91285 -0.00001 0.00002 -0.00003 -0.00001 1.91285 A1 1.94207 0.00005 0.00032 -0.00001 0.00030 1.94238 A2 1.94475 0.00004 0.00040 0.00005 0.00045 1.94520 A3 1.94071 0.00001 -0.00002 0.00008 0.00006 1.94077 A4 1.87417 -0.00006 -0.00060 -0.00004 -0.00063 1.87353 A5 1.88389 -0.00004 -0.00042 -0.00006 -0.00047 1.88342 A6 1.87507 -0.00001 0.00027 -0.00002 0.00024 1.87531 A7 2.11469 0.00006 0.00009 0.00006 0.00016 2.11484 A8 2.11894 -0.00007 -0.00013 -0.00004 -0.00016 2.11877 A9 2.04938 0.00001 0.00004 -0.00003 0.00002 2.04940 A10 2.12276 0.00001 0.00004 0.00001 0.00005 2.12281 A11 2.08225 -0.00002 -0.00014 0.00000 -0.00014 2.08211 A12 2.07818 0.00001 0.00009 -0.00001 0.00008 2.07826 A13 2.10317 -0.00001 -0.00005 0.00000 -0.00006 2.10311 A14 2.09589 0.00002 0.00014 0.00000 0.00014 2.09603 A15 2.08408 -0.00001 -0.00009 0.00000 -0.00008 2.08399 A16 2.06505 0.00000 0.00000 0.00001 0.00001 2.06506 A17 2.10797 -0.00002 -0.00012 -0.00003 -0.00015 2.10782 A18 2.10883 0.00001 0.00012 0.00003 0.00014 2.10898 A19 2.10294 0.00001 0.00007 -0.00002 0.00005 2.10298 A20 2.08433 0.00001 0.00008 0.00002 0.00010 2.08443 A21 2.09587 -0.00002 -0.00014 0.00000 -0.00014 2.09573 A22 2.12307 -0.00002 -0.00009 0.00002 -0.00007 2.12300 A23 2.08205 0.00001 0.00008 0.00000 0.00008 2.08213 A24 2.07807 0.00000 0.00001 -0.00002 -0.00001 2.07806 A25 1.98838 0.00001 0.00009 0.00001 0.00009 1.98847 A26 1.98857 0.00000 -0.00006 0.00005 -0.00001 1.98857 A27 1.93372 0.00000 0.00000 0.00003 0.00003 1.93374 D1 -0.62169 0.00000 -0.00867 -0.00039 -0.00905 -0.63075 D2 2.54079 0.00000 -0.00916 -0.00033 -0.00949 2.53130 D3 1.46943 -0.00002 -0.00894 -0.00041 -0.00935 1.46008 D4 -1.65127 -0.00002 -0.00943 -0.00035 -0.00979 -1.66105 D5 -2.72242 0.00001 -0.00834 -0.00036 -0.00870 -2.73112 D6 0.44007 0.00001 -0.00884 -0.00030 -0.00914 0.43093 D7 -3.11580 0.00000 -0.00053 -0.00010 -0.00063 -3.11643 D8 0.02638 0.00000 -0.00058 0.00001 -0.00056 0.02582 D9 0.00571 0.00000 -0.00006 -0.00015 -0.00021 0.00549 D10 -3.13530 0.00000 -0.00011 -0.00004 -0.00015 -3.13545 D11 3.11573 0.00001 0.00047 0.00011 0.00058 3.11631 D12 -0.02624 0.00000 0.00046 0.00004 0.00050 -0.02574 D13 -0.00572 0.00000 0.00000 0.00016 0.00016 -0.00557 D14 3.13550 0.00000 -0.00001 0.00009 0.00008 3.13558 D15 -0.00150 0.00000 0.00010 0.00002 0.00012 -0.00138 D16 -3.13211 0.00000 0.00014 0.00004 0.00018 -3.13194 D17 3.13951 0.00000 0.00015 -0.00009 0.00005 3.13956 D18 0.00890 0.00000 0.00018 -0.00007 0.00011 0.00901 D19 -0.00284 0.00000 -0.00007 0.00011 0.00004 -0.00280 D20 -3.08929 0.00000 0.00000 -0.00017 -0.00017 -3.08946 D21 3.12785 0.00000 -0.00011 0.00009 -0.00002 3.12783 D22 0.04140 0.00000 -0.00004 -0.00019 -0.00023 0.04117 D23 0.00283 0.00000 0.00001 -0.00011 -0.00010 0.00273 D24 -3.12772 0.00000 -0.00011 -0.00015 -0.00026 -3.12798 D25 3.08925 0.00000 -0.00007 0.00018 0.00010 3.08935 D26 -0.04130 0.00000 -0.00019 0.00013 -0.00006 -0.04136 D27 -2.72174 0.00000 -0.00009 0.00003 -0.00006 -2.72179 D28 -0.47981 0.00000 -0.00007 0.00013 0.00007 -0.47974 D29 0.47639 0.00000 -0.00001 -0.00026 -0.00027 0.47612 D30 2.71832 0.00000 0.00001 -0.00016 -0.00015 2.71817 D31 0.00153 0.00000 0.00003 -0.00003 0.00000 0.00153 D32 -3.13969 0.00000 0.00004 0.00003 0.00007 -3.13962 D33 3.13200 0.00000 0.00015 0.00002 0.00016 3.13216 D34 -0.00922 0.00000 0.00015 0.00008 0.00024 -0.00898 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.016001 0.001800 NO RMS Displacement 0.003309 0.001200 NO Predicted change in Energy=-4.353593D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000387 0.001020 -0.000150 2 6 0 -0.001461 0.000168 1.507814 3 6 0 1.192502 -0.003399 2.232094 4 6 0 1.201975 -0.033971 3.620521 5 6 0 0.000977 -0.060671 4.338644 6 6 0 -1.200523 -0.052265 3.622680 7 6 0 -1.193289 -0.021462 2.233319 8 1 0 -2.141246 -0.013650 1.700032 9 1 0 -2.144275 -0.059755 4.162664 10 7 0 0.002531 -0.028861 5.738133 11 1 0 -0.827862 -0.426478 6.158798 12 1 0 0.838473 -0.416836 6.156816 13 1 0 2.146281 -0.026959 4.159595 14 1 0 2.139533 0.018890 1.697347 15 1 0 0.825820 0.600334 -0.396095 16 1 0 0.110929 -1.013072 -0.401486 17 1 0 -0.933063 0.410629 -0.396538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507965 0.000000 3 C 2.530626 1.396474 0.000000 4 C 3.815009 2.431657 1.388796 0.000000 5 C 4.339232 2.831485 2.420860 1.399575 0.000000 6 C 3.817057 2.431699 2.768156 2.402569 1.398670 7 C 2.532539 1.395450 2.385860 2.767992 2.420785 8 H 2.734488 2.148446 3.375954 3.855621 3.399059 9 H 4.683192 3.412254 3.855432 3.389982 2.152459 10 N 5.738361 4.230421 3.702565 2.433716 1.399852 11 H 6.229076 4.743060 4.436200 3.273706 2.033163 12 H 6.227778 4.742636 3.962286 2.590658 2.033224 13 H 4.680718 3.412546 2.150700 1.087365 2.153027 14 H 2.730890 2.149448 1.087805 2.140189 3.399442 15 H 1.094207 2.160894 2.721457 4.083753 4.851293 16 H 1.096209 2.164420 3.020759 4.280836 4.836113 17 H 1.093724 2.159379 3.405753 4.570867 4.849382 6 7 8 9 10 6 C 0.000000 7 C 1.389721 0.000000 8 H 2.140800 1.087694 0.000000 9 H 1.087339 2.151328 2.463065 0.000000 10 N 2.433727 3.703210 4.571900 2.663050 0.000000 11 H 2.590522 3.963200 4.666476 2.419087 1.012231 12 H 3.272959 4.436012 5.376263 3.605681 1.012234 13 H 3.389693 3.855295 4.942925 4.290683 2.662227 14 H 3.855898 3.375885 4.280904 4.943176 4.571325 15 H 4.547803 3.373019 3.684319 5.480828 6.221129 16 H 4.340158 3.102656 3.238443 5.179404 6.218950 17 H 4.054618 2.677792 2.456690 4.740741 6.221148 11 12 13 14 15 11 H 0.000000 12 H 1.666364 0.000000 13 H 3.605823 2.418938 0.000000 14 H 5.376647 4.665778 2.462684 0.000000 15 H 6.837809 6.631398 4.784498 2.538980 0.000000 16 H 6.653025 6.625416 5.091025 3.096011 1.764703 17 H 6.609406 6.838822 5.516538 3.738805 1.769084 16 17 16 H 0.000000 17 H 1.765465 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902680 -0.000654 0.023156 2 6 0 -1.395035 0.001509 -0.007843 3 6 0 -0.670406 -1.192244 -0.010572 4 6 0 0.718360 -1.201202 -0.009249 5 6 0 1.436449 0.000111 -0.006766 6 6 0 0.720030 1.201367 -0.009106 7 6 0 -0.669669 1.193616 -0.010514 8 1 0 -1.203348 2.141377 -0.014209 9 1 0 1.259707 2.145260 -0.020129 10 7 0 2.834955 -0.001396 -0.068101 11 1 0 3.263617 0.832059 0.314278 12 1 0 3.262039 -0.834302 0.317235 13 1 0 1.257509 -2.145423 -0.020526 14 1 0 -1.205160 -2.139526 -0.014431 15 1 0 -3.310888 -0.830664 -0.561429 16 1 0 -3.282479 -0.103629 1.046299 17 1 0 -3.307967 0.929599 -0.385015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864748 1.4555480 1.1600639 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6693695831 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 0.000004 -0.000004 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -326.764500893 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000018618 -0.000006816 0.000022680 2 6 0.000022103 -0.000002382 -0.000011629 3 6 -0.000010964 0.000003295 0.000004203 4 6 0.000008479 0.000002022 -0.000008408 5 6 -0.000011852 -0.000004071 0.000012081 6 6 0.000006886 0.000001386 0.000003036 7 6 -0.000009026 0.000002292 -0.000001797 8 1 0.000000865 -0.000000191 0.000001762 9 1 -0.000000730 -0.000000987 0.000000061 10 7 0.000006021 -0.000007653 -0.000007583 11 1 0.000000903 0.000004303 0.000000925 12 1 -0.000001074 0.000003324 -0.000001633 13 1 -0.000001629 0.000000488 -0.000000545 14 1 0.000000633 -0.000001029 -0.000003615 15 1 0.000001872 0.000002207 -0.000006981 16 1 0.000002971 0.000002712 -0.000003679 17 1 0.000003160 0.000001098 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022680 RMS 0.000007131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013151 RMS 0.000003415 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.74D-07 DEPred=-4.35D-08 R= 6.29D+00 Trust test= 6.29D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00049 0.01528 0.01696 0.02016 0.02113 Eigenvalues --- 0.02147 0.02160 0.02179 0.02193 0.02204 Eigenvalues --- 0.02272 0.04715 0.07051 0.07125 0.15192 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16038 0.16535 0.22055 0.23006 Eigenvalues --- 0.24010 0.24245 0.25107 0.32739 0.33018 Eigenvalues --- 0.33666 0.35069 0.35091 0.35121 0.35150 Eigenvalues --- 0.36708 0.42231 0.42456 0.45274 0.45646 Eigenvalues --- 0.45956 0.46037 0.46321 0.47418 0.50175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.78508477D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09630 -0.02105 -0.23471 0.33424 -0.17478 Iteration 1 RMS(Cart)= 0.00039454 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84964 -0.00001 -0.00002 -0.00003 -0.00005 2.84959 R2 2.06775 0.00001 0.00002 0.00001 0.00003 2.06778 R3 2.07153 0.00000 -0.00001 0.00001 0.00000 2.07153 R4 2.06684 0.00000 -0.00002 0.00000 -0.00002 2.06682 R5 2.63895 -0.00001 0.00000 -0.00001 -0.00001 2.63894 R6 2.63702 0.00001 0.00000 0.00000 0.00001 2.63702 R7 2.62444 0.00000 -0.00001 0.00000 -0.00002 2.62443 R8 2.05565 0.00000 0.00001 0.00000 0.00001 2.05566 R9 2.64481 0.00001 0.00002 0.00001 0.00003 2.64484 R10 2.05482 0.00000 0.00000 0.00000 -0.00001 2.05482 R11 2.64310 0.00000 -0.00002 0.00000 -0.00002 2.64308 R12 2.64534 -0.00001 0.00000 -0.00002 -0.00002 2.64532 R13 2.62619 0.00000 0.00001 0.00000 0.00001 2.62620 R14 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R15 2.05544 0.00000 -0.00001 0.00000 -0.00001 2.05544 R16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 R17 1.91285 0.00000 0.00000 -0.00001 -0.00001 1.91284 A1 1.94238 0.00000 0.00004 0.00000 0.00004 1.94241 A2 1.94520 0.00001 0.00006 0.00000 0.00006 1.94526 A3 1.94077 0.00000 0.00001 -0.00002 -0.00001 1.94076 A4 1.87353 -0.00001 -0.00009 0.00002 -0.00007 1.87346 A5 1.88342 0.00000 -0.00006 0.00001 -0.00006 1.88336 A6 1.87531 0.00000 0.00003 0.00000 0.00003 1.87534 A7 2.11484 0.00001 0.00003 0.00000 0.00003 2.11488 A8 2.11877 -0.00001 -0.00003 0.00000 -0.00003 2.11874 A9 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A10 2.12281 0.00000 0.00001 -0.00001 0.00000 2.12281 A11 2.08211 0.00000 -0.00002 0.00000 -0.00002 2.08210 A12 2.07826 0.00000 0.00001 0.00001 0.00002 2.07828 A13 2.10311 0.00000 -0.00001 0.00001 0.00000 2.10312 A14 2.09603 0.00000 0.00002 -0.00001 0.00001 2.09604 A15 2.08399 0.00000 -0.00001 0.00000 -0.00002 2.08398 A16 2.06506 0.00000 0.00000 -0.00001 -0.00001 2.06505 A17 2.10782 0.00000 -0.00002 0.00000 -0.00002 2.10780 A18 2.10898 0.00000 0.00002 0.00000 0.00002 2.10900 A19 2.10298 0.00000 0.00001 -0.00001 0.00000 2.10298 A20 2.08443 0.00000 0.00001 0.00000 0.00001 2.08444 A21 2.09573 0.00000 -0.00002 0.00001 -0.00002 2.09571 A22 2.12300 0.00000 -0.00001 0.00001 0.00000 2.12300 A23 2.08213 0.00000 0.00001 -0.00001 0.00000 2.08213 A24 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A25 1.98847 0.00000 0.00001 0.00003 0.00004 1.98851 A26 1.98857 0.00000 0.00001 0.00002 0.00003 1.98859 A27 1.93374 0.00000 0.00001 0.00003 0.00004 1.93378 D1 -0.63075 0.00000 -0.00101 -0.00005 -0.00106 -0.63181 D2 2.53130 0.00000 -0.00106 -0.00008 -0.00115 2.53016 D3 1.46008 0.00000 -0.00105 -0.00004 -0.00108 1.45900 D4 -1.66105 0.00000 -0.00110 -0.00007 -0.00117 -1.66222 D5 -2.73112 0.00000 -0.00096 -0.00005 -0.00101 -2.73212 D6 0.43093 0.00000 -0.00102 -0.00008 -0.00109 0.42984 D7 -3.11643 0.00000 -0.00006 0.00001 -0.00005 -3.11648 D8 0.02582 0.00000 -0.00006 -0.00002 -0.00009 0.02573 D9 0.00549 0.00000 -0.00001 0.00004 0.00003 0.00552 D10 -3.13545 0.00000 -0.00001 0.00001 0.00000 -3.13545 D11 3.11631 0.00000 0.00004 0.00000 0.00005 3.11636 D12 -0.02574 0.00000 0.00006 0.00001 0.00007 -0.02567 D13 -0.00557 0.00000 -0.00001 -0.00003 -0.00004 -0.00560 D14 3.13558 0.00000 0.00001 -0.00002 -0.00002 3.13556 D15 -0.00138 0.00000 0.00002 -0.00002 0.00000 -0.00138 D16 -3.13194 0.00000 0.00002 -0.00002 0.00001 -3.13193 D17 3.13956 0.00000 0.00002 0.00001 0.00003 3.13959 D18 0.00901 0.00000 0.00002 0.00001 0.00004 0.00905 D19 -0.00280 0.00000 -0.00001 -0.00002 -0.00003 -0.00282 D20 -3.08946 0.00000 0.00000 0.00004 0.00004 -3.08942 D21 3.12783 0.00000 -0.00001 -0.00002 -0.00003 3.12780 D22 0.04117 0.00000 -0.00001 0.00004 0.00004 0.04121 D23 0.00273 0.00000 -0.00001 0.00003 0.00002 0.00275 D24 -3.12798 0.00000 -0.00002 0.00002 0.00000 -3.12798 D25 3.08935 0.00000 -0.00002 -0.00003 -0.00005 3.08930 D26 -0.04136 0.00000 -0.00003 -0.00004 -0.00007 -0.04143 D27 -2.72179 0.00000 -0.00002 -0.00015 -0.00017 -2.72196 D28 -0.47974 0.00000 0.00000 -0.00005 -0.00005 -0.47980 D29 0.47612 0.00000 -0.00001 -0.00008 -0.00010 0.47602 D30 2.71817 0.00000 0.00001 0.00001 0.00002 2.71819 D31 0.00153 0.00000 0.00002 -0.00001 0.00001 0.00154 D32 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D33 3.13216 0.00000 0.00003 0.00000 0.00003 3.13220 D34 -0.00898 0.00000 0.00001 0.00000 0.00001 -0.00897 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001873 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-4.386146D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000369 0.001030 -0.000126 2 6 0 -0.001435 0.000115 1.507811 3 6 0 1.192518 -0.003570 2.232094 4 6 0 1.201986 -0.034137 3.620511 5 6 0 0.000972 -0.060715 4.338644 6 6 0 -1.200514 -0.052158 3.622680 7 6 0 -1.193272 -0.021354 2.233313 8 1 0 -2.141224 -0.013432 1.700026 9 1 0 -2.144278 -0.059550 4.162647 10 7 0 0.002558 -0.028849 5.738121 11 1 0 -0.827911 -0.426235 6.158852 12 1 0 0.838441 -0.416911 6.156827 13 1 0 2.146282 -0.027212 4.159598 14 1 0 2.139549 0.018592 1.697331 15 1 0 0.825198 0.601173 -0.396113 16 1 0 0.111920 -1.012907 -0.401570 17 1 0 -0.933470 0.409782 -0.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507939 0.000000 3 C 2.530622 1.396468 0.000000 4 C 3.814989 2.431645 1.388786 0.000000 5 C 4.339210 2.831488 2.420868 1.399591 0.000000 6 C 3.817025 2.431706 2.768157 2.402568 1.398659 7 C 2.532495 1.395453 2.385857 2.767985 2.420782 8 H 2.734437 2.148447 3.375948 3.855612 3.399050 9 H 4.683147 3.412256 3.855435 3.389991 2.152458 10 N 5.738326 4.230411 3.702549 2.433706 1.399841 11 H 6.229095 4.743103 4.436238 3.273743 2.033177 12 H 6.227770 4.742642 3.962291 2.590671 2.033229 13 H 4.680710 3.412537 2.150697 1.087362 2.153029 14 H 2.730891 2.149436 1.087810 2.140193 3.399461 15 H 1.094221 2.160907 2.721784 4.083976 4.851327 16 H 1.096206 2.164439 3.020371 4.280581 4.836177 17 H 1.093716 2.159344 3.405875 4.570919 4.849305 6 7 8 9 10 6 C 0.000000 7 C 1.389728 0.000000 8 H 2.140802 1.087690 0.000000 9 H 1.087341 2.151326 2.463055 0.000000 10 N 2.433724 3.703207 4.571897 2.663074 0.000000 11 H 2.590547 3.963240 4.666511 2.419114 1.012229 12 H 3.272962 4.436021 5.376269 3.605700 1.012229 13 H 3.389682 3.855286 4.942913 4.290683 2.662196 14 H 3.855904 3.375881 4.280894 4.943184 4.571320 15 H 4.547642 3.372780 3.683911 5.480569 6.221133 16 H 4.340519 3.103113 3.239184 5.179903 6.219014 17 H 4.054404 2.677514 2.456224 4.740442 6.221064 11 12 13 14 15 11 H 0.000000 12 H 1.666380 0.000000 13 H 3.605837 2.418932 0.000000 14 H 5.376696 4.665796 2.462702 0.000000 15 H 6.837829 6.631568 4.784834 2.539573 0.000000 16 H 6.653315 6.625376 5.090626 3.095264 1.764667 17 H 6.609250 6.838762 5.516657 3.739043 1.769052 16 17 16 H 0.000000 17 H 1.765477 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902657 -0.000638 0.023124 2 6 0 -1.395037 0.001489 -0.007808 3 6 0 -0.670400 -1.192252 -0.010559 4 6 0 0.718357 -1.201201 -0.009239 5 6 0 1.436450 0.000128 -0.006737 6 6 0 0.720025 1.201367 -0.009088 7 6 0 -0.669680 1.193605 -0.010500 8 1 0 -1.203363 2.141359 -0.014193 9 1 0 1.259682 2.145274 -0.020097 10 7 0 2.834943 -0.001400 -0.068126 11 1 0 3.263665 0.832084 0.314118 12 1 0 3.262054 -0.834292 0.317199 13 1 0 1.257524 -2.145409 -0.020539 14 1 0 -1.205164 -2.139534 -0.014401 15 1 0 -3.310921 -0.829983 -0.562391 16 1 0 -3.282567 -0.104744 1.046109 17 1 0 -3.307873 0.930058 -0.384085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864936 1.4555567 1.1600695 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6700765789 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -326.764500898 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001576 0.000000046 0.000000713 2 6 0.000000587 0.000000971 -0.000001193 3 6 -0.000000549 -0.000001209 0.000000200 4 6 0.000000585 0.000000407 -0.000000914 5 6 0.000000374 0.000003635 0.000006359 6 6 -0.000000615 -0.000001185 -0.000000829 7 6 -0.000000290 -0.000000785 0.000001504 8 1 -0.000000503 0.000000013 0.000000718 9 1 0.000000522 -0.000000214 0.000000789 10 7 0.000003149 -0.000006034 -0.000004775 11 1 0.000001529 0.000002695 0.000000010 12 1 0.000000530 0.000001113 -0.000000329 13 1 0.000000623 0.000000203 -0.000000677 14 1 -0.000000376 0.000000207 -0.000000662 15 1 -0.000000968 0.000000309 -0.000000673 16 1 -0.000001245 -0.000000366 -0.000000321 17 1 -0.000001776 0.000000194 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005128 RMS 0.000000803 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.88D-09 DEPred=-4.39D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00042 0.01530 0.01635 0.02071 0.02112 Eigenvalues --- 0.02141 0.02161 0.02180 0.02191 0.02209 Eigenvalues --- 0.02331 0.04351 0.06985 0.07131 0.14150 Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16026 0.16049 0.16698 0.22026 0.22731 Eigenvalues --- 0.23040 0.24157 0.25125 0.32807 0.33032 Eigenvalues --- 0.33874 0.35058 0.35080 0.35124 0.35237 Eigenvalues --- 0.36524 0.42215 0.42446 0.44652 0.45329 Eigenvalues --- 0.45938 0.45963 0.46346 0.47446 0.49083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.21459720D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05437 -0.01399 -0.09388 0.09132 -0.03782 Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84959 0.00000 -0.00001 0.00000 0.00000 2.84959 R2 2.06778 0.00000 0.00001 0.00000 0.00000 2.06778 R3 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R4 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R5 2.63894 0.00000 0.00000 0.00000 0.00000 2.63894 R6 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R7 2.62443 0.00000 0.00000 0.00000 0.00000 2.62442 R8 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R9 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R10 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R11 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R12 2.64532 -0.00001 0.00000 -0.00001 -0.00001 2.64530 R13 2.62620 0.00000 0.00000 0.00000 0.00000 2.62620 R14 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91283 R17 1.91284 0.00000 0.00000 0.00000 0.00000 1.91283 A1 1.94241 0.00000 0.00000 0.00000 0.00001 1.94242 A2 1.94526 0.00000 0.00001 0.00000 0.00001 1.94526 A3 1.94076 0.00000 0.00000 0.00000 0.00000 1.94076 A4 1.87346 0.00000 -0.00001 0.00000 -0.00001 1.87346 A5 1.88336 0.00000 -0.00001 0.00000 -0.00001 1.88335 A6 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A7 2.11488 0.00000 0.00001 0.00000 0.00001 2.11489 A8 2.11874 0.00000 -0.00001 0.00000 -0.00001 2.11874 A9 2.04940 0.00000 0.00000 0.00000 0.00000 2.04939 A10 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A11 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A12 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A13 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A14 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A15 2.08398 0.00000 0.00000 0.00000 0.00000 2.08397 A16 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10900 0.00000 0.00000 0.00001 0.00001 2.10901 A19 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A20 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A21 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A22 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A23 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A24 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A25 1.98851 0.00000 0.00001 0.00001 0.00002 1.98853 A26 1.98859 0.00000 0.00000 0.00002 0.00002 1.98861 A27 1.93378 0.00000 0.00000 0.00002 0.00002 1.93380 D1 -0.63181 0.00000 -0.00005 -0.00001 -0.00006 -0.63187 D2 2.53016 0.00000 -0.00005 0.00000 -0.00006 2.53010 D3 1.45900 0.00000 -0.00005 -0.00001 -0.00006 1.45894 D4 -1.66222 0.00000 -0.00006 0.00000 -0.00006 -1.66228 D5 -2.73212 0.00000 -0.00005 -0.00001 -0.00006 -2.73218 D6 0.42984 0.00000 -0.00005 0.00000 -0.00005 0.42979 D7 -3.11648 0.00000 -0.00001 0.00000 -0.00001 -3.11649 D8 0.02573 0.00000 -0.00001 0.00001 0.00000 0.02573 D9 0.00552 0.00000 -0.00001 -0.00001 -0.00002 0.00551 D10 -3.13545 0.00000 0.00000 0.00000 -0.00001 -3.13546 D11 3.11636 0.00000 0.00001 0.00000 0.00001 3.11636 D12 -0.02567 0.00000 0.00001 0.00000 0.00000 -0.02566 D13 -0.00560 0.00000 0.00001 0.00000 0.00001 -0.00559 D14 3.13556 0.00000 0.00000 0.00001 0.00001 3.13557 D15 -0.00138 0.00000 0.00000 0.00001 0.00001 -0.00138 D16 -3.13193 0.00000 0.00000 0.00001 0.00001 -3.13192 D17 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D18 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D19 -0.00282 0.00000 0.00000 0.00000 0.00001 -0.00282 D20 -3.08942 0.00000 -0.00001 -0.00001 -0.00002 -3.08943 D21 3.12780 0.00000 0.00000 0.00001 0.00001 3.12781 D22 0.04121 0.00000 -0.00001 -0.00001 -0.00002 0.04119 D23 0.00275 0.00000 0.00000 -0.00001 -0.00001 0.00274 D24 -3.12798 0.00000 -0.00001 -0.00001 -0.00002 -3.12799 D25 3.08930 0.00000 0.00001 0.00001 0.00001 3.08931 D26 -0.04143 0.00000 0.00000 0.00001 0.00001 -0.04142 D27 -2.72196 0.00000 -0.00001 -0.00007 -0.00007 -2.72204 D28 -0.47980 0.00000 0.00000 -0.00001 -0.00001 -0.47981 D29 0.47602 0.00000 -0.00002 -0.00008 -0.00010 0.47592 D30 2.71819 0.00000 -0.00001 -0.00003 -0.00004 2.71815 D31 0.00154 0.00000 0.00000 0.00001 0.00000 0.00154 D32 -3.13963 0.00000 0.00000 0.00000 0.00001 -3.13962 D33 3.13220 0.00000 0.00000 0.00001 0.00001 3.13220 D34 -0.00897 0.00000 0.00001 0.00000 0.00001 -0.00896 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.841293D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3955 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3888 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3996 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3998 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0873 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0877 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0122 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0122 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2921 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4551 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1972 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.3416 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9086 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1735 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.395 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4217 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.628 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.2954 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.0766 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4997 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.0942 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4031 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.3188 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7681 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.8368 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4921 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.4296 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.0754 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6387 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2973 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.064 -DE/DX = 0.0 ! ! A25 A(5,10,11) 113.9334 -DE/DX = 0.0 ! ! A26 A(5,10,12) 113.938 -DE/DX = 0.0 ! ! A27 A(11,10,12) 110.7974 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -36.1999 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 144.9673 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 83.5944 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -95.2385 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -156.5391 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 24.6281 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.5611 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 1.4742 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.3165 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.6482 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.554 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.4706 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.321 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6544 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0793 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.4463 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.8855 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.5184 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1618 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -177.0105 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.2096 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) 2.3609 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1575 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.22 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 177.0039 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -2.3736 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -155.9569 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) -27.4903 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 27.2741 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) 155.7407 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0882 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.8873 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.4616 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.5138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000369 0.001030 -0.000126 2 6 0 -0.001435 0.000115 1.507811 3 6 0 1.192518 -0.003570 2.232094 4 6 0 1.201986 -0.034137 3.620511 5 6 0 0.000972 -0.060715 4.338644 6 6 0 -1.200514 -0.052158 3.622680 7 6 0 -1.193272 -0.021354 2.233313 8 1 0 -2.141224 -0.013432 1.700026 9 1 0 -2.144278 -0.059550 4.162647 10 7 0 0.002558 -0.028849 5.738121 11 1 0 -0.827911 -0.426235 6.158852 12 1 0 0.838441 -0.416911 6.156827 13 1 0 2.146282 -0.027212 4.159598 14 1 0 2.139549 0.018592 1.697331 15 1 0 0.825198 0.601173 -0.396113 16 1 0 0.111920 -1.012907 -0.401570 17 1 0 -0.933470 0.409782 -0.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507939 0.000000 3 C 2.530622 1.396468 0.000000 4 C 3.814989 2.431645 1.388786 0.000000 5 C 4.339210 2.831488 2.420868 1.399591 0.000000 6 C 3.817025 2.431706 2.768157 2.402568 1.398659 7 C 2.532495 1.395453 2.385857 2.767985 2.420782 8 H 2.734437 2.148447 3.375948 3.855612 3.399050 9 H 4.683147 3.412256 3.855435 3.389991 2.152458 10 N 5.738326 4.230411 3.702549 2.433706 1.399841 11 H 6.229095 4.743103 4.436238 3.273743 2.033177 12 H 6.227770 4.742642 3.962291 2.590671 2.033229 13 H 4.680710 3.412537 2.150697 1.087362 2.153029 14 H 2.730891 2.149436 1.087810 2.140193 3.399461 15 H 1.094221 2.160907 2.721784 4.083976 4.851327 16 H 1.096206 2.164439 3.020371 4.280581 4.836177 17 H 1.093716 2.159344 3.405875 4.570919 4.849305 6 7 8 9 10 6 C 0.000000 7 C 1.389728 0.000000 8 H 2.140802 1.087690 0.000000 9 H 1.087341 2.151326 2.463055 0.000000 10 N 2.433724 3.703207 4.571897 2.663074 0.000000 11 H 2.590547 3.963240 4.666511 2.419114 1.012229 12 H 3.272962 4.436021 5.376269 3.605700 1.012229 13 H 3.389682 3.855286 4.942913 4.290683 2.662196 14 H 3.855904 3.375881 4.280894 4.943184 4.571320 15 H 4.547642 3.372780 3.683911 5.480569 6.221133 16 H 4.340519 3.103113 3.239184 5.179903 6.219014 17 H 4.054404 2.677514 2.456224 4.740442 6.221064 11 12 13 14 15 11 H 0.000000 12 H 1.666380 0.000000 13 H 3.605837 2.418932 0.000000 14 H 5.376696 4.665796 2.462702 0.000000 15 H 6.837829 6.631568 4.784834 2.539573 0.000000 16 H 6.653315 6.625376 5.090626 3.095264 1.764667 17 H 6.609250 6.838762 5.516657 3.739043 1.769052 16 17 16 H 0.000000 17 H 1.765477 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902657 -0.000638 0.023124 2 6 0 -1.395037 0.001489 -0.007808 3 6 0 -0.670400 -1.192252 -0.010559 4 6 0 0.718357 -1.201201 -0.009239 5 6 0 1.436450 0.000128 -0.006737 6 6 0 0.720025 1.201367 -0.009088 7 6 0 -0.669680 1.193605 -0.010500 8 1 0 -1.203363 2.141359 -0.014193 9 1 0 1.259682 2.145274 -0.020097 10 7 0 2.834943 -0.001400 -0.068126 11 1 0 3.263665 0.832084 0.314118 12 1 0 3.262054 -0.834292 0.317199 13 1 0 1.257524 -2.145409 -0.020539 14 1 0 -1.205164 -2.139534 -0.014401 15 1 0 -3.310921 -0.829983 -0.562391 16 1 0 -3.282567 -0.104744 1.046109 17 1 0 -3.307873 0.930058 -0.384085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864936 1.4555567 1.1600695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75736 -10.58003 -10.53957 -10.53885 -10.53846 Alpha occ. eigenvalues -- -10.53631 -10.53599 -10.53320 -1.01803 -0.93544 Alpha occ. eigenvalues -- -0.84337 -0.82987 -0.75532 -0.68801 -0.65304 Alpha occ. eigenvalues -- -0.58241 -0.57499 -0.52364 -0.49732 -0.48199 Alpha occ. eigenvalues -- -0.47771 -0.47422 -0.43733 -0.43493 -0.40019 Alpha occ. eigenvalues -- -0.38449 -0.35860 -0.29328 -0.24303 Alpha virt. eigenvalues -- 0.04454 0.06078 0.13069 0.14939 0.17099 Alpha virt. eigenvalues -- 0.17748 0.20448 0.20638 0.23048 0.23642 Alpha virt. eigenvalues -- 0.24934 0.26223 0.28486 0.33543 0.37473 Alpha virt. eigenvalues -- 0.38833 0.39381 0.42172 0.52878 0.56514 Alpha virt. eigenvalues -- 0.57828 0.58022 0.60263 0.61671 0.64505 Alpha virt. eigenvalues -- 0.65893 0.66242 0.66466 0.68275 0.70595 Alpha virt. eigenvalues -- 0.71431 0.72021 0.77345 0.78194 0.79385 Alpha virt. eigenvalues -- 0.81426 0.84184 0.87574 0.90334 0.91404 Alpha virt. eigenvalues -- 0.93563 0.94749 0.96598 0.97243 0.97961 Alpha virt. eigenvalues -- 0.98611 1.02554 1.03162 1.04968 1.05783 Alpha virt. eigenvalues -- 1.07697 1.11930 1.16289 1.22908 1.23935 Alpha virt. eigenvalues -- 1.25096 1.32272 1.32666 1.42740 1.46953 Alpha virt. eigenvalues -- 1.49861 1.50789 1.52537 1.54618 1.57984 Alpha virt. eigenvalues -- 1.59482 1.82884 1.83972 1.88377 1.89869 Alpha virt. eigenvalues -- 1.93033 1.95113 1.96383 1.98418 2.02535 Alpha virt. eigenvalues -- 2.05242 2.10650 2.13047 2.15418 2.18091 Alpha virt. eigenvalues -- 2.22558 2.25477 2.26470 2.30654 2.35723 Alpha virt. eigenvalues -- 2.36706 2.38775 2.44672 2.51459 2.52344 Alpha virt. eigenvalues -- 2.53958 2.63551 2.64447 2.71200 2.77708 Alpha virt. eigenvalues -- 2.83453 2.86724 2.89988 2.94151 3.12867 Alpha virt. eigenvalues -- 3.44132 3.87899 4.12903 4.15808 4.17161 Alpha virt. eigenvalues -- 4.28580 4.37220 4.46101 4.75334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198239 0.347453 -0.062819 0.006223 0.000538 0.006576 2 C 0.347453 4.670800 0.570832 -0.039694 -0.028861 -0.041282 3 C -0.062819 0.570832 4.919947 0.537574 -0.021855 -0.049581 4 C 0.006223 -0.039694 0.537574 4.972161 0.564405 -0.051002 5 C 0.000538 -0.028861 -0.021855 0.564405 4.502587 0.566659 6 C 0.006576 -0.041282 -0.049581 -0.051002 0.566659 4.975492 7 C -0.059021 0.577899 -0.027187 -0.049254 -0.021694 0.534437 8 H -0.007841 -0.041102 0.005567 0.000665 0.003301 -0.038143 9 H -0.000167 0.003341 0.000585 0.005075 -0.042795 0.357439 10 N 0.000001 0.000704 0.004445 -0.072223 0.301217 -0.072541 11 H 0.000000 -0.000003 -0.000149 0.005250 -0.025452 -0.007932 12 H 0.000000 -0.000003 0.000039 -0.007971 -0.025408 0.005256 13 H -0.000165 0.003278 -0.031901 0.357561 -0.042688 0.005093 14 H -0.007134 -0.043101 0.362850 -0.037636 0.003336 0.000679 15 H 0.374905 -0.032011 -0.002860 0.000148 0.000017 -0.000168 16 H 0.371582 -0.029911 -0.002368 -0.000073 0.000017 -0.000111 17 H 0.375251 -0.032690 0.003178 -0.000157 0.000007 0.000205 7 8 9 10 11 12 1 C -0.059021 -0.007841 -0.000167 0.000001 0.000000 0.000000 2 C 0.577899 -0.041102 0.003341 0.000704 -0.000003 -0.000003 3 C -0.027187 0.005567 0.000585 0.004445 -0.000149 0.000039 4 C -0.049254 0.000665 0.005075 -0.072223 0.005250 -0.007971 5 C -0.021694 0.003301 -0.042795 0.301217 -0.025452 -0.025408 6 C 0.534437 -0.038143 0.357439 -0.072541 -0.007932 0.005256 7 C 4.914321 0.361535 -0.031709 0.004448 0.000040 -0.000148 8 H 0.361535 0.566171 -0.004942 -0.000114 -0.000007 0.000003 9 H -0.031709 -0.004942 0.567629 -0.006635 0.004894 -0.000101 10 N 0.004448 -0.000114 -0.006635 7.028871 0.318930 0.318866 11 H 0.000040 -0.000007 0.004894 0.318930 0.397106 -0.028271 12 H -0.000148 0.000003 -0.000101 0.318866 -0.028271 0.397212 13 H 0.000578 0.000017 -0.000166 -0.006600 -0.000102 0.004879 14 H 0.005412 -0.000176 0.000018 -0.000114 0.000003 -0.000007 15 H 0.002580 0.000033 0.000002 0.000000 0.000000 0.000000 16 H -0.001608 0.000333 0.000002 0.000000 0.000000 0.000000 17 H -0.002618 0.004735 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000165 -0.007134 0.374905 0.371582 0.375251 2 C 0.003278 -0.043101 -0.032011 -0.029911 -0.032690 3 C -0.031901 0.362850 -0.002860 -0.002368 0.003178 4 C 0.357561 -0.037636 0.000148 -0.000073 -0.000157 5 C -0.042688 0.003336 0.000017 0.000017 0.000007 6 C 0.005093 0.000679 -0.000168 -0.000111 0.000205 7 C 0.000578 0.005412 0.002580 -0.001608 -0.002618 8 H 0.000017 -0.000176 0.000033 0.000333 0.004735 9 H -0.000166 0.000018 0.000002 0.000002 -0.000007 10 N -0.006600 -0.000114 0.000000 0.000000 0.000000 11 H -0.000102 0.000003 0.000000 0.000000 0.000000 12 H 0.004879 -0.000007 0.000000 0.000000 0.000000 13 H 0.567410 -0.004960 -0.000005 0.000002 0.000002 14 H -0.004960 0.566372 0.003676 0.000584 0.000022 15 H -0.000005 0.003676 0.540484 -0.030275 -0.025131 16 H 0.000002 0.000584 -0.030275 0.544497 -0.028653 17 H 0.000002 0.000022 -0.025131 -0.028653 0.538941 Mulliken charges: 1 1 C -0.543620 2 C 0.114351 3 C -0.206297 4 C -0.191052 5 C 0.266669 6 C -0.191077 7 C -0.208012 8 H 0.149965 9 H 0.147536 10 N -0.819255 11 H 0.335694 12 H 0.335653 13 H 0.147765 14 H 0.150177 15 H 0.168605 16 H 0.175982 17 H 0.166915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032118 2 C 0.114351 3 C -0.056120 4 C -0.043287 5 C 0.266669 6 C -0.043541 7 C -0.058047 10 N -0.147908 Electronic spatial extent (au): = 1028.7175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8452 Y= -0.0148 Z= 1.2631 Tot= 1.5199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9862 YY= -42.7836 ZZ= -51.9832 XY= 0.0297 XZ= 4.3402 YZ= -0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9315 YY= 2.1341 ZZ= -7.0656 XY= 0.0297 XZ= 4.3402 YZ= -0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1416 YYY= 0.1170 ZZZ= 1.7682 XYY= 7.4623 XXY= -0.0376 XXZ= 15.1766 XZZ= -0.7211 YZZ= -0.1838 YYZ= 0.1929 XYZ= -0.0268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.7474 YYYY= -291.2726 ZZZZ= -61.0186 XXXY= 0.2117 XXXZ= 51.9177 YYYX= -0.5182 YYYZ= 0.0028 ZZZX= 1.8196 ZZZY= -0.0259 XXYY= -189.3773 XXZZ= -184.4555 YYZZ= -68.0430 XXYZ= -0.0481 YYXZ= 4.8378 ZZXY= 0.5775 N-N= 3.426700765789D+02 E-N=-1.442737907264D+03 KE= 3.239093238984D+02 B after Tr= -0.000189 -0.001515 -0.000042 Rot= 1.000000 0.000064 0.000003 -0.000833 Ang= 0.10 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,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 N,5,B9,4,A8,3,D7,0 H,10,B10,5,A9,4,D8,0 H,10,B11,5,A10,4,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,7,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50793855 B2=1.3964685 B3=1.38878621 B4=1.39959092 B5=1.39865869 B6=1.38972759 B7=1.08769002 B8=1.08734076 B9=1.3998406 B10=1.01222938 B11=1.01222924 B12=1.08736248 B13=1.08780982 B14=1.09422134 B15=1.09620618 B16=1.09371596 A1=121.17352617 A2=121.6280193 A3=120.49968368 A4=118.31880087 A5=120.49210056 A6=119.06395292 A7=119.42958461 A8=120.7680914 A9=113.93338655 A10=113.93802466 A11=120.09421045 A12=119.29535091 A13=111.2921361 A14=111.45507797 A15=111.19716903 D1=-178.56105052 D2=-0.07927801 D3=-0.16178062 D4=0.15747161 D5=-179.88729731 D6=-179.22001566 D7=-177.01049999 D8=-155.95689444 D9=-27.49030591 D10=-179.44634049 D11=-179.64816347 D12=-36.19988942 D13=83.59437663 D14=-156.5390981 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-31G(d)\C7H9N1\ZDANOVSKAIA\22-Jan-20 18\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\p-Toluidine\\0,1\C ,0.000411565,0.0014050354,-0.0001216641\C,-0.0013923967,0.0004899968,1 .5078155284\C,1.192560953,-0.003194441,2.2320986847\C,1.2020285946,-0. 0337622218,3.6205161676\C,0.0010149127,-0.0603395491,4.3386488412\C,-1 .2004711975,-0.0517827238,3.6226851222\C,-1.1932292875,-0.0209791709,2 .2333178332\H,-2.1411808991,-0.0130569039,1.7000312641\H,-2.144235437, -0.0591747974,4.1626521058\N,0.0026003061,-0.0284742079,5.7381258106\H ,-0.8278683942,-0.4258598528,6.158856962\H,0.8384838591,-0.4165360854, 6.1568318003\H,2.1463243275,-0.0268373064,4.1596031575\H,2.1395919988, 0.018967248,1.6973358778\H,0.8252407767,0.6015480278,-0.3961084151\H,0 .1119622702,-1.012531703,-0.4015649726\H,-0.9334276274,0.4101575103,-0 .3964553239\\Version=EM64L-G09RevD.01\State=1-A\HF=-326.7645009\RMSD=6 .229e-09\RMSF=1.761e-06\Dipole=0.0096151,-0.5037995,0.3219444\Quadrupo le=1.5863312,-5.1125838,3.5262526,0.0446624,0.0035825,-3.4123071\PG=C0 1 [X(C7H9N1)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 12 minutes 22.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 11:45:15 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/200914/Gau-7024.chk" ----------- p-Toluidine ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.000368887,0.0010298436,-0.0001264299 C,0,-0.0014350747,0.000114805,1.5078107627 C,0,1.192518275,-0.0035696328,2.232093919 C,0,1.2019859166,-0.0341374136,3.6205114019 C,0,0.0009722347,-0.0607147409,4.3386440754 C,0,-1.2005138756,-0.0521579156,3.6226803565 C,0,-1.1932719655,-0.0213543626,2.2333130675 H,0,-2.1412235772,-0.0134320957,1.7000264984 H,0,-2.1442781151,-0.0595499892,4.1626473401 N,0,0.0025576281,-0.0288493997,5.7381210449 H,0,-0.8279110723,-0.4262350446,6.1588521963 H,0,0.838441181,-0.4169112772,6.1568270346 H,0,2.1462816495,-0.0272124982,4.1595983918 H,0,2.1395493207,0.0185920562,1.6973311121 H,0,0.8251980987,0.601172836,-0.3961131809 H,0,0.1119195922,-1.0129068948,-0.4015697383 H,0,-0.9334703054,0.4097823185,-0.3964600896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3965 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3955 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3888 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3996 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0874 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3987 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3998 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0122 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0122 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2921 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.4551 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.1972 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.3416 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.9086 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4492 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1735 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.395 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.4217 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.628 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.2954 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.0766 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4997 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.0942 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.4031 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.3188 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.7681 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.8368 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.4921 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.4296 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.0754 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.6387 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2973 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.064 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 113.9334 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 113.938 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 110.7974 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -36.1999 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 144.9673 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 83.5944 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -95.2385 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -156.5391 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 24.6281 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.5611 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) 1.4742 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.3165 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) -179.6482 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.554 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.4706 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.321 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.6544 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0793 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -179.4463 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 179.8855 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 0.5184 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1618 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -177.0105 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 179.2096 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,10) 2.3609 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1575 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.22 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 177.0039 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -2.3736 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -155.9569 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,12) -27.4903 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 27.2741 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,12) 155.7407 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0882 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.8873 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.4616 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.5138 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000369 0.001030 -0.000126 2 6 0 -0.001435 0.000115 1.507811 3 6 0 1.192518 -0.003570 2.232094 4 6 0 1.201986 -0.034137 3.620511 5 6 0 0.000972 -0.060715 4.338644 6 6 0 -1.200514 -0.052158 3.622680 7 6 0 -1.193272 -0.021354 2.233313 8 1 0 -2.141224 -0.013432 1.700026 9 1 0 -2.144278 -0.059550 4.162647 10 7 0 0.002558 -0.028849 5.738121 11 1 0 -0.827911 -0.426235 6.158852 12 1 0 0.838441 -0.416911 6.156827 13 1 0 2.146282 -0.027212 4.159598 14 1 0 2.139549 0.018592 1.697331 15 1 0 0.825198 0.601173 -0.396113 16 1 0 0.111920 -1.012907 -0.401570 17 1 0 -0.933470 0.409782 -0.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507939 0.000000 3 C 2.530622 1.396468 0.000000 4 C 3.814989 2.431645 1.388786 0.000000 5 C 4.339210 2.831488 2.420868 1.399591 0.000000 6 C 3.817025 2.431706 2.768157 2.402568 1.398659 7 C 2.532495 1.395453 2.385857 2.767985 2.420782 8 H 2.734437 2.148447 3.375948 3.855612 3.399050 9 H 4.683147 3.412256 3.855435 3.389991 2.152458 10 N 5.738326 4.230411 3.702549 2.433706 1.399841 11 H 6.229095 4.743103 4.436238 3.273743 2.033177 12 H 6.227770 4.742642 3.962291 2.590671 2.033229 13 H 4.680710 3.412537 2.150697 1.087362 2.153029 14 H 2.730891 2.149436 1.087810 2.140193 3.399461 15 H 1.094221 2.160907 2.721784 4.083976 4.851327 16 H 1.096206 2.164439 3.020371 4.280581 4.836177 17 H 1.093716 2.159344 3.405875 4.570919 4.849305 6 7 8 9 10 6 C 0.000000 7 C 1.389728 0.000000 8 H 2.140802 1.087690 0.000000 9 H 1.087341 2.151326 2.463055 0.000000 10 N 2.433724 3.703207 4.571897 2.663074 0.000000 11 H 2.590547 3.963240 4.666511 2.419114 1.012229 12 H 3.272962 4.436021 5.376269 3.605700 1.012229 13 H 3.389682 3.855286 4.942913 4.290683 2.662196 14 H 3.855904 3.375881 4.280894 4.943184 4.571320 15 H 4.547642 3.372780 3.683911 5.480569 6.221133 16 H 4.340519 3.103113 3.239184 5.179903 6.219014 17 H 4.054404 2.677514 2.456224 4.740442 6.221064 11 12 13 14 15 11 H 0.000000 12 H 1.666380 0.000000 13 H 3.605837 2.418932 0.000000 14 H 5.376696 4.665796 2.462702 0.000000 15 H 6.837829 6.631568 4.784834 2.539573 0.000000 16 H 6.653315 6.625376 5.090626 3.095264 1.764667 17 H 6.609250 6.838762 5.516657 3.739043 1.769052 16 17 16 H 0.000000 17 H 1.765477 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -2.902657 -0.000638 0.023124 2 6 0 -1.395037 0.001489 -0.007808 3 6 0 -0.670400 -1.192252 -0.010559 4 6 0 0.718357 -1.201201 -0.009239 5 6 0 1.436450 0.000128 -0.006737 6 6 0 0.720025 1.201367 -0.009088 7 6 0 -0.669680 1.193605 -0.010500 8 1 0 -1.203363 2.141359 -0.014193 9 1 0 1.259682 2.145274 -0.020097 10 7 0 2.834943 -0.001400 -0.068126 11 1 0 3.263665 0.832084 0.314118 12 1 0 3.262054 -0.834292 0.317199 13 1 0 1.257524 -2.145409 -0.020539 14 1 0 -1.205164 -2.139534 -0.014401 15 1 0 -3.310921 -0.829983 -0.562391 16 1 0 -3.282567 -0.104744 1.046109 17 1 0 -3.307873 0.930058 -0.384085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864936 1.4555567 1.1600695 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6700765789 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/200914/Gau-7024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -326.764500898 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.85D-15 1.85D-09 XBig12= 7.47D+01 6.02D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.85D-15 1.85D-09 XBig12= 8.07D+00 6.20D-01. 51 vectors produced by pass 2 Test12= 5.85D-15 1.85D-09 XBig12= 8.14D-02 5.28D-02. 51 vectors produced by pass 3 Test12= 5.85D-15 1.85D-09 XBig12= 4.24D-04 3.26D-03. 51 vectors produced by pass 4 Test12= 5.85D-15 1.85D-09 XBig12= 1.46D-06 1.89D-04. 51 vectors produced by pass 5 Test12= 5.85D-15 1.85D-09 XBig12= 3.11D-09 6.89D-06. 26 vectors produced by pass 6 Test12= 5.85D-15 1.85D-09 XBig12= 6.30D-12 3.80D-07. 3 vectors produced by pass 7 Test12= 5.85D-15 1.85D-09 XBig12= 1.37D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 54 vectors. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75736 -10.58003 -10.53957 -10.53885 -10.53846 Alpha occ. eigenvalues -- -10.53631 -10.53599 -10.53320 -1.01803 -0.93544 Alpha occ. eigenvalues -- -0.84337 -0.82987 -0.75532 -0.68801 -0.65304 Alpha occ. eigenvalues -- -0.58241 -0.57499 -0.52364 -0.49732 -0.48199 Alpha occ. eigenvalues -- -0.47771 -0.47422 -0.43733 -0.43493 -0.40019 Alpha occ. eigenvalues -- -0.38449 -0.35860 -0.29328 -0.24303 Alpha virt. eigenvalues -- 0.04454 0.06078 0.13069 0.14939 0.17099 Alpha virt. eigenvalues -- 0.17748 0.20448 0.20638 0.23048 0.23642 Alpha virt. eigenvalues -- 0.24934 0.26223 0.28486 0.33543 0.37473 Alpha virt. eigenvalues -- 0.38833 0.39381 0.42172 0.52878 0.56514 Alpha virt. eigenvalues -- 0.57828 0.58022 0.60263 0.61671 0.64505 Alpha virt. eigenvalues -- 0.65893 0.66242 0.66466 0.68275 0.70595 Alpha virt. eigenvalues -- 0.71431 0.72021 0.77345 0.78194 0.79385 Alpha virt. eigenvalues -- 0.81426 0.84184 0.87574 0.90334 0.91404 Alpha virt. eigenvalues -- 0.93563 0.94749 0.96598 0.97243 0.97961 Alpha virt. eigenvalues -- 0.98611 1.02554 1.03162 1.04968 1.05783 Alpha virt. eigenvalues -- 1.07697 1.11930 1.16289 1.22908 1.23935 Alpha virt. eigenvalues -- 1.25096 1.32272 1.32666 1.42740 1.46953 Alpha virt. eigenvalues -- 1.49861 1.50789 1.52537 1.54618 1.57984 Alpha virt. eigenvalues -- 1.59482 1.82884 1.83972 1.88377 1.89869 Alpha virt. eigenvalues -- 1.93033 1.95113 1.96383 1.98418 2.02535 Alpha virt. eigenvalues -- 2.05242 2.10650 2.13047 2.15418 2.18091 Alpha virt. eigenvalues -- 2.22558 2.25477 2.26470 2.30654 2.35723 Alpha virt. eigenvalues -- 2.36706 2.38775 2.44672 2.51459 2.52344 Alpha virt. eigenvalues -- 2.53958 2.63551 2.64447 2.71200 2.77708 Alpha virt. eigenvalues -- 2.83453 2.86724 2.89988 2.94151 3.12867 Alpha virt. eigenvalues -- 3.44132 3.87899 4.12903 4.15808 4.17161 Alpha virt. eigenvalues -- 4.28580 4.37220 4.46101 4.75334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198239 0.347453 -0.062819 0.006223 0.000538 0.006576 2 C 0.347453 4.670800 0.570832 -0.039694 -0.028861 -0.041282 3 C -0.062819 0.570832 4.919947 0.537574 -0.021855 -0.049581 4 C 0.006223 -0.039694 0.537574 4.972162 0.564405 -0.051002 5 C 0.000538 -0.028861 -0.021855 0.564405 4.502587 0.566659 6 C 0.006576 -0.041282 -0.049581 -0.051002 0.566659 4.975492 7 C -0.059021 0.577899 -0.027187 -0.049254 -0.021694 0.534437 8 H -0.007841 -0.041102 0.005567 0.000665 0.003301 -0.038143 9 H -0.000167 0.003341 0.000585 0.005075 -0.042795 0.357439 10 N 0.000001 0.000704 0.004445 -0.072223 0.301217 -0.072541 11 H 0.000000 -0.000003 -0.000149 0.005250 -0.025452 -0.007932 12 H 0.000000 -0.000003 0.000039 -0.007971 -0.025408 0.005256 13 H -0.000165 0.003278 -0.031901 0.357561 -0.042688 0.005093 14 H -0.007134 -0.043101 0.362850 -0.037636 0.003336 0.000679 15 H 0.374905 -0.032011 -0.002860 0.000148 0.000017 -0.000168 16 H 0.371582 -0.029911 -0.002368 -0.000073 0.000017 -0.000111 17 H 0.375251 -0.032690 0.003178 -0.000157 0.000007 0.000205 7 8 9 10 11 12 1 C -0.059021 -0.007841 -0.000167 0.000001 0.000000 0.000000 2 C 0.577899 -0.041102 0.003341 0.000704 -0.000003 -0.000003 3 C -0.027187 0.005567 0.000585 0.004445 -0.000149 0.000039 4 C -0.049254 0.000665 0.005075 -0.072223 0.005250 -0.007971 5 C -0.021694 0.003301 -0.042795 0.301217 -0.025452 -0.025408 6 C 0.534437 -0.038143 0.357439 -0.072541 -0.007932 0.005256 7 C 4.914321 0.361535 -0.031709 0.004448 0.000040 -0.000148 8 H 0.361535 0.566171 -0.004942 -0.000114 -0.000007 0.000003 9 H -0.031709 -0.004942 0.567629 -0.006635 0.004894 -0.000101 10 N 0.004448 -0.000114 -0.006635 7.028870 0.318930 0.318866 11 H 0.000040 -0.000007 0.004894 0.318930 0.397106 -0.028271 12 H -0.000148 0.000003 -0.000101 0.318866 -0.028271 0.397212 13 H 0.000578 0.000017 -0.000166 -0.006600 -0.000102 0.004879 14 H 0.005412 -0.000176 0.000018 -0.000114 0.000003 -0.000007 15 H 0.002580 0.000033 0.000002 0.000000 0.000000 0.000000 16 H -0.001608 0.000333 0.000002 0.000000 0.000000 0.000000 17 H -0.002618 0.004735 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000165 -0.007134 0.374905 0.371582 0.375251 2 C 0.003278 -0.043101 -0.032011 -0.029911 -0.032690 3 C -0.031901 0.362850 -0.002860 -0.002368 0.003178 4 C 0.357561 -0.037636 0.000148 -0.000073 -0.000157 5 C -0.042688 0.003336 0.000017 0.000017 0.000007 6 C 0.005093 0.000679 -0.000168 -0.000111 0.000205 7 C 0.000578 0.005412 0.002580 -0.001608 -0.002618 8 H 0.000017 -0.000176 0.000033 0.000333 0.004735 9 H -0.000166 0.000018 0.000002 0.000002 -0.000007 10 N -0.006600 -0.000114 0.000000 0.000000 0.000000 11 H -0.000102 0.000003 0.000000 0.000000 0.000000 12 H 0.004879 -0.000007 0.000000 0.000000 0.000000 13 H 0.567410 -0.004960 -0.000005 0.000002 0.000002 14 H -0.004960 0.566372 0.003676 0.000584 0.000022 15 H -0.000005 0.003676 0.540484 -0.030275 -0.025131 16 H 0.000002 0.000584 -0.030275 0.544497 -0.028653 17 H 0.000002 0.000022 -0.025131 -0.028653 0.538941 Mulliken charges: 1 1 C -0.543620 2 C 0.114350 3 C -0.206297 4 C -0.191052 5 C 0.266670 6 C -0.191077 7 C -0.208012 8 H 0.149965 9 H 0.147536 10 N -0.819255 11 H 0.335694 12 H 0.335653 13 H 0.147765 14 H 0.150177 15 H 0.168605 16 H 0.175982 17 H 0.166915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032118 2 C 0.114350 3 C -0.056120 4 C -0.043287 5 C 0.266670 6 C -0.043541 7 C -0.058047 10 N -0.147908 APT charges: 1 1 C 0.094376 2 C -0.074578 3 C 0.045878 4 C -0.144527 5 C 0.507928 6 C -0.143003 7 C 0.044518 8 H 0.021624 9 H 0.018936 10 N -0.720734 11 H 0.192411 12 H 0.192482 13 H 0.018833 14 H 0.021942 15 H -0.019449 16 H -0.041174 17 H -0.015461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018292 2 C -0.074578 3 C 0.067819 4 C -0.125694 5 C 0.507928 6 C -0.124067 7 C 0.066142 10 N -0.335841 Electronic spatial extent (au): = 1028.7175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8452 Y= -0.0148 Z= 1.2631 Tot= 1.5199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9862 YY= -42.7836 ZZ= -51.9832 XY= 0.0297 XZ= 4.3402 YZ= -0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9315 YY= 2.1341 ZZ= -7.0656 XY= 0.0297 XZ= 4.3402 YZ= -0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1416 YYY= 0.1170 ZZZ= 1.7682 XYY= 7.4623 XXY= -0.0376 XXZ= 15.1766 XZZ= -0.7211 YZZ= -0.1838 YYZ= 0.1929 XYZ= -0.0268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.7474 YYYY= -291.2726 ZZZZ= -61.0186 XXXY= 0.2117 XXXZ= 51.9177 YYYX= -0.5182 YYYZ= 0.0028 ZZZX= 1.8196 ZZZY= -0.0259 XXYY= -189.3773 XXZZ= -184.4555 YYZZ= -68.0430 XXYZ= -0.0481 YYXZ= 4.8378 ZZXY= 0.5775 N-N= 3.426700765789D+02 E-N=-1.442737906936D+03 KE= 3.239093236114D+02 Exact polarizability: 109.558 0.152 82.887 0.264 -0.019 34.499 Approx polarizability: 129.158 0.219 111.751 -0.536 -0.011 44.628 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -22.3065 -0.0006 0.0000 0.0006 8.3041 28.5045 Low frequencies --- 66.2838 144.9979 278.2887 Diagonal vibrational polarizability: 23.4631122 10.5140865 15.6022406 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 -- 64.9310 144.9849 278.2674 Red. masses -- 1.0458 3.3439 1.0502 Frc consts -- 0.0026 0.0414 0.0479 IR Inten -- 0.2374 3.5303 24.7066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 0.00 0.25 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.03 7 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.02 9 1 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.09 10 7 0.00 -0.01 -0.01 0.01 0.00 0.24 0.00 0.04 0.00 11 1 0.01 0.00 -0.04 -0.07 0.00 0.33 0.01 -0.26 0.65 12 1 0.00 0.00 0.01 -0.07 0.00 0.34 -0.01 -0.26 -0.65 13 1 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.09 14 1 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.02 15 1 0.01 0.32 -0.50 -0.13 0.07 0.25 0.00 0.01 -0.01 16 1 -0.03 -0.59 -0.09 0.25 -0.13 0.33 0.00 0.00 0.00 17 1 0.01 0.22 0.49 -0.08 0.05 0.46 0.00 0.01 0.01 4 5 6 A A A Frequencies -- 299.8441 328.6751 407.8634 Red. masses -- 2.7145 3.5994 2.7172 Frc consts -- 0.1438 0.2291 0.2663 IR Inten -- 0.8052 2.9255 0.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 -0.02 0.01 -0.10 0.00 0.09 0.00 2 6 0.00 -0.11 -0.01 0.00 0.00 0.28 0.00 -0.12 0.00 3 6 0.01 -0.12 0.00 0.00 0.00 0.12 0.07 -0.08 0.05 4 6 0.03 -0.08 0.00 0.00 0.00 -0.19 0.06 0.13 -0.04 5 6 0.00 -0.05 0.00 0.01 0.00 -0.16 0.00 0.16 0.00 6 6 -0.03 -0.08 0.01 0.00 -0.01 -0.18 -0.06 0.12 0.04 7 6 -0.01 -0.12 0.00 0.00 -0.01 0.12 -0.07 -0.09 -0.04 8 1 -0.03 -0.13 -0.01 0.01 0.00 0.13 -0.19 -0.15 -0.09 9 1 -0.05 -0.07 0.01 0.00 -0.01 -0.28 -0.19 0.20 0.10 10 7 0.00 0.19 0.00 0.02 0.01 0.13 0.00 -0.17 0.00 11 1 -0.18 0.28 0.00 -0.10 0.00 0.28 0.29 -0.31 -0.03 12 1 0.19 0.28 -0.02 -0.09 0.02 0.27 -0.28 -0.31 0.03 13 1 0.05 -0.07 0.01 0.00 0.00 -0.30 0.19 0.20 -0.10 14 1 0.03 -0.13 0.01 0.01 0.00 0.13 0.20 -0.15 0.09 15 1 -0.28 0.40 -0.03 0.18 -0.01 -0.22 -0.19 0.19 -0.01 16 1 -0.03 0.32 0.00 -0.39 0.05 -0.24 -0.03 0.18 0.00 17 1 0.29 0.39 0.05 0.13 -0.01 -0.29 0.20 0.18 0.01 7 8 9 A A A Frequencies -- 420.8735 468.9305 512.6419 Red. masses -- 3.0358 5.5349 2.1936 Frc consts -- 0.3168 0.7171 0.3397 IR Inten -- 0.5465 1.2270 46.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.35 0.01 -0.01 0.00 0.00 0.01 2 6 0.00 0.03 0.00 0.24 0.00 0.01 0.00 0.00 0.19 3 6 -0.02 0.02 0.21 0.03 -0.12 0.01 0.00 0.00 -0.08 4 6 -0.02 -0.03 -0.21 -0.03 -0.11 -0.01 0.00 0.00 -0.02 5 6 0.00 -0.04 0.00 -0.25 0.00 -0.01 0.00 0.00 0.24 6 6 0.01 -0.03 0.21 -0.03 0.12 -0.01 0.00 0.00 -0.02 7 6 0.02 0.02 -0.21 0.02 0.11 0.01 0.00 0.00 -0.09 8 1 0.05 0.04 -0.45 -0.14 0.01 0.02 0.00 0.00 -0.45 9 1 0.05 -0.05 0.41 0.12 0.02 -0.02 0.01 0.00 -0.38 10 7 0.00 0.05 0.00 -0.31 0.00 0.01 -0.03 0.00 -0.03 11 1 -0.07 0.02 0.13 -0.30 0.00 -0.02 0.12 0.01 -0.23 12 1 0.06 0.02 -0.13 -0.30 -0.01 -0.02 0.12 -0.02 -0.24 13 1 -0.05 -0.05 -0.40 0.13 -0.02 -0.02 0.01 0.00 -0.39 14 1 -0.05 0.04 0.46 -0.13 -0.02 0.02 0.00 0.00 -0.44 15 1 0.04 -0.05 0.01 0.35 0.01 -0.02 0.10 0.00 -0.06 16 1 0.02 -0.04 0.00 0.33 0.01 -0.02 -0.19 0.00 -0.06 17 1 -0.04 -0.05 0.00 0.36 0.01 -0.02 0.07 0.00 -0.06 10 11 12 A A A Frequencies -- 657.1018 658.5492 721.5790 Red. masses -- 6.2287 1.5108 3.0142 Frc consts -- 1.5846 0.3860 0.9247 IR Inten -- 7.1493 327.9375 9.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.04 0.00 0.00 -0.05 0.00 0.04 2 6 0.00 0.10 -0.01 -0.01 -0.01 -0.05 0.00 0.00 0.21 3 6 0.29 0.20 0.01 0.00 0.00 0.03 0.03 0.01 -0.16 4 6 0.28 -0.18 -0.01 0.00 0.01 -0.05 0.03 -0.01 0.11 5 6 0.00 -0.10 0.00 0.02 0.01 0.00 0.00 0.00 -0.23 6 6 -0.26 -0.18 -0.02 0.04 0.02 -0.05 0.03 0.01 0.11 7 6 -0.27 0.19 0.01 0.04 -0.03 0.03 0.03 -0.01 -0.16 8 1 -0.18 0.24 0.05 0.06 -0.02 0.16 0.04 0.00 -0.17 9 1 -0.17 -0.23 0.01 0.03 0.03 0.05 0.04 0.01 0.54 10 7 -0.03 -0.07 0.04 -0.10 0.01 0.13 -0.05 0.00 0.05 11 1 0.16 -0.08 -0.17 0.27 0.12 -0.60 -0.01 0.04 -0.11 12 1 0.01 -0.15 -0.18 0.29 -0.10 -0.60 -0.01 -0.04 -0.11 13 1 0.18 -0.24 0.01 0.00 0.01 0.05 0.04 -0.01 0.53 14 1 0.21 0.24 0.04 0.03 -0.01 0.16 0.04 0.00 -0.17 15 1 -0.09 0.10 -0.01 -0.05 -0.01 0.01 0.11 0.01 -0.08 16 1 -0.01 0.09 0.00 -0.01 -0.01 0.01 -0.34 0.00 -0.07 17 1 0.07 0.09 0.01 -0.05 -0.01 0.00 0.06 -0.01 -0.09 13 14 15 A A A Frequencies -- 766.0267 834.2414 838.8005 Red. masses -- 3.2021 1.7179 1.2595 Frc consts -- 1.1071 0.7044 0.5221 IR Inten -- 8.3807 70.7984 0.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.02 0.00 0.05 0.01 0.00 0.04 0.00 0.00 0.00 3 6 -0.14 0.00 -0.02 0.00 -0.02 -0.06 0.00 0.00 0.06 4 6 -0.14 0.07 0.00 0.01 -0.02 -0.10 0.00 0.00 0.09 5 6 0.08 0.00 -0.03 -0.01 0.00 0.17 0.00 0.00 -0.01 6 6 -0.15 -0.07 0.00 0.01 0.02 -0.11 0.00 0.00 -0.08 7 6 -0.14 -0.01 -0.02 0.00 0.02 -0.06 0.00 0.00 -0.06 8 1 -0.20 -0.04 0.02 -0.02 0.02 0.48 0.01 0.00 0.37 9 1 -0.28 0.01 0.17 0.03 0.02 0.50 0.00 0.00 0.56 10 7 0.17 0.00 0.05 0.02 0.00 -0.05 0.00 0.01 0.00 11 1 0.32 0.04 -0.23 -0.01 -0.03 0.08 0.01 -0.01 0.03 12 1 0.31 -0.05 -0.23 -0.01 0.03 0.07 -0.01 -0.02 -0.04 13 1 -0.27 -0.01 0.17 0.03 -0.02 0.44 0.00 0.01 -0.60 14 1 -0.20 0.04 0.02 -0.02 -0.02 0.43 0.00 0.00 -0.40 15 1 0.29 0.00 -0.02 0.08 0.01 -0.06 0.00 0.00 0.00 16 1 0.21 0.00 -0.02 -0.20 0.00 -0.05 0.01 -0.01 0.00 17 1 0.27 0.00 -0.02 0.04 -0.01 -0.08 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 872.5295 952.4313 964.8982 Red. masses -- 4.8697 1.2744 1.3333 Frc consts -- 2.1843 0.6811 0.7314 IR Inten -- 3.7733 1.4947 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.27 -0.01 0.00 0.00 0.07 0.00 0.00 0.10 4 6 -0.02 0.25 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.07 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.02 -0.25 -0.02 0.00 0.00 -0.08 0.00 0.00 0.07 7 6 0.09 -0.27 -0.01 0.00 0.00 0.08 0.00 0.00 -0.09 8 1 0.30 -0.16 0.11 0.01 0.00 -0.55 -0.01 0.00 0.55 9 1 -0.17 -0.17 0.09 0.00 0.01 0.46 0.01 -0.01 -0.35 10 7 -0.19 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.29 -0.02 0.12 -0.01 -0.01 0.01 -0.01 0.00 0.00 12 1 -0.28 0.02 0.12 -0.01 0.01 0.01 0.01 0.00 0.01 13 1 -0.16 0.18 0.09 0.00 -0.01 0.42 -0.01 -0.01 0.41 14 1 0.30 0.16 0.11 0.01 0.00 -0.48 0.01 0.00 -0.62 15 1 0.18 -0.01 -0.02 -0.10 -0.01 0.06 0.00 0.00 0.00 16 1 0.11 0.00 -0.01 0.16 0.01 0.04 0.01 -0.01 0.00 17 1 0.17 0.01 -0.02 -0.06 0.02 0.07 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1015.5849 1039.3632 1075.1058 Red. masses -- 1.4085 2.6752 1.5028 Frc consts -- 0.8559 1.7027 1.0235 IR Inten -- 0.6282 0.5485 8.4044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.01 0.03 0.00 0.01 0.01 0.00 0.15 2 6 0.00 -0.05 0.01 -0.05 0.00 -0.01 0.00 0.00 -0.14 3 6 0.00 0.06 0.00 0.02 0.18 0.00 0.00 -0.01 0.04 4 6 -0.03 0.03 0.00 0.02 -0.20 0.00 -0.01 0.01 0.00 5 6 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 0.00 0.02 0.20 0.00 0.00 -0.01 0.00 7 6 0.00 0.06 0.00 0.02 -0.19 0.00 0.00 0.01 0.04 8 1 0.00 0.06 0.03 -0.25 -0.34 -0.02 0.01 0.02 -0.18 9 1 0.12 -0.02 0.00 -0.31 0.38 0.00 0.02 -0.02 0.01 10 7 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 11 1 -0.11 0.04 0.02 0.02 -0.01 0.03 -0.01 0.00 0.01 12 1 0.11 0.04 -0.02 0.01 0.01 0.03 0.01 0.00 0.00 13 1 -0.14 -0.03 -0.01 -0.30 -0.38 0.00 0.00 0.02 0.01 14 1 -0.01 0.08 0.00 -0.25 0.34 -0.02 0.02 -0.02 -0.17 15 1 -0.59 0.18 -0.05 0.10 0.00 -0.02 0.37 0.10 -0.26 16 1 -0.05 0.28 0.02 -0.02 -0.01 -0.01 -0.70 0.00 -0.12 17 1 0.63 0.16 0.05 0.06 0.00 -0.03 0.29 -0.06 -0.28 22 23 24 A A A Frequencies -- 1113.3338 1158.9350 1213.9924 Red. masses -- 1.3414 1.1845 1.1010 Frc consts -- 0.9796 0.9373 0.9560 IR Inten -- 1.6764 10.0960 5.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.02 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.04 -0.02 0.00 0.05 0.01 0.00 0.03 -0.04 0.00 4 6 0.01 -0.06 0.00 -0.06 0.00 0.00 -0.03 -0.02 0.00 5 6 0.00 0.08 0.00 0.00 0.01 0.00 0.02 0.00 0.00 6 6 -0.02 -0.07 0.00 0.06 0.00 0.00 -0.03 0.02 0.00 7 6 0.04 -0.02 0.00 -0.05 0.01 0.00 0.03 0.04 0.00 8 1 0.29 0.12 0.00 -0.35 -0.15 -0.01 0.43 0.26 0.01 9 1 -0.05 -0.06 -0.02 0.47 -0.23 0.01 -0.42 0.25 -0.01 10 7 0.00 0.09 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 11 1 0.57 -0.15 -0.11 0.24 -0.06 -0.05 -0.03 0.01 0.01 12 1 -0.57 -0.15 0.12 -0.24 -0.05 0.05 -0.03 0.00 0.01 13 1 0.05 -0.05 0.02 -0.47 -0.24 -0.01 -0.42 -0.24 -0.01 14 1 -0.29 0.12 -0.01 0.36 -0.16 0.01 0.43 -0.27 0.01 15 1 -0.13 0.04 -0.02 0.04 -0.01 0.01 0.01 -0.01 0.01 16 1 -0.03 0.07 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 17 1 0.15 0.03 0.01 -0.05 -0.01 -0.01 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1262.2217 1333.2658 1348.5322 Red. masses -- 2.4621 3.7074 1.6842 Frc consts -- 2.3112 3.8828 1.8046 IR Inten -- 2.2973 57.3258 3.0276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.00 2 6 0.30 -0.01 0.00 -0.10 0.02 0.00 0.01 0.19 0.00 3 6 0.05 -0.01 0.00 -0.09 -0.09 0.00 0.01 -0.02 0.00 4 6 -0.06 0.07 0.00 0.11 0.01 0.00 -0.09 -0.06 0.00 5 6 0.03 0.00 0.00 0.36 0.01 0.01 -0.01 0.01 0.00 6 6 -0.07 -0.07 0.00 0.13 -0.03 0.00 0.08 -0.07 0.00 7 6 0.06 0.01 0.00 -0.10 0.08 0.00 0.00 -0.02 0.00 8 1 -0.33 -0.22 -0.01 -0.38 -0.06 0.00 -0.41 -0.26 0.00 9 1 -0.39 0.10 -0.01 -0.26 0.22 0.00 -0.39 0.20 -0.01 10 7 -0.01 0.00 0.00 -0.19 0.00 -0.01 0.01 0.01 0.00 11 1 -0.03 0.01 -0.01 -0.37 0.06 0.04 0.05 -0.01 0.00 12 1 -0.04 -0.02 0.00 -0.35 -0.05 0.03 -0.03 -0.01 0.00 13 1 -0.41 -0.12 -0.01 -0.22 -0.20 0.00 0.40 0.21 0.01 14 1 -0.32 0.22 -0.01 -0.36 0.04 0.00 0.42 -0.25 0.00 15 1 -0.26 0.05 0.02 0.03 0.01 -0.01 -0.12 0.06 -0.06 16 1 -0.24 0.00 -0.04 0.05 0.01 0.00 -0.02 0.16 0.01 17 1 -0.28 -0.06 0.01 0.06 0.00 0.00 0.12 0.03 0.04 28 29 30 A A A Frequencies -- 1369.7857 1442.6572 1493.8590 Red. masses -- 2.8604 1.2774 2.2293 Frc consts -- 3.1622 1.5664 2.9312 IR Inten -- 6.7924 0.3813 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.15 0.01 -0.01 -0.01 0.07 0.00 2 6 0.01 0.13 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 3 6 0.16 -0.10 0.00 -0.01 0.01 0.00 0.12 0.04 0.00 4 6 -0.10 -0.05 0.00 0.00 -0.01 0.00 -0.15 0.00 0.00 5 6 -0.01 0.23 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 6 6 0.09 -0.05 0.00 0.00 0.01 0.00 0.15 0.00 0.00 7 6 -0.16 -0.11 0.00 -0.01 -0.01 0.00 -0.12 0.04 0.00 8 1 0.42 0.22 0.00 0.05 0.02 0.00 0.12 0.20 0.00 9 1 0.21 -0.12 0.00 0.04 -0.01 0.00 -0.27 0.25 0.00 10 7 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.04 0.00 11 1 -0.34 0.09 0.08 0.00 0.00 0.01 0.17 -0.04 -0.03 12 1 0.36 0.09 -0.08 0.00 0.00 0.00 -0.17 -0.03 0.03 13 1 -0.21 -0.11 0.00 0.04 0.01 0.00 0.26 0.25 0.00 14 1 -0.41 0.22 0.00 0.04 -0.02 0.00 -0.12 0.20 0.00 15 1 -0.05 0.02 -0.02 -0.50 0.14 0.22 -0.07 -0.13 0.30 16 1 -0.01 0.07 0.01 -0.54 -0.02 -0.25 0.00 -0.51 -0.05 17 1 0.05 0.01 0.01 -0.49 -0.19 0.14 0.14 0.02 -0.23 31 32 33 A A A Frequencies -- 1520.9899 1532.7845 1589.1736 Red. masses -- 1.0468 1.2220 2.9271 Frc consts -- 1.4269 1.6915 4.3554 IR Inten -- 5.8339 8.0916 97.5102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.01 0.04 0.00 -0.05 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.06 0.00 0.19 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.10 0.11 0.00 4 6 0.00 0.00 0.00 0.04 -0.02 0.00 -0.10 -0.11 0.00 5 6 0.00 0.00 0.00 0.00 0.07 0.00 0.22 0.00 0.01 6 6 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.10 0.10 0.00 7 6 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.11 0.00 8 1 0.03 0.02 0.00 -0.09 -0.09 0.00 0.39 0.16 0.00 9 1 0.00 0.01 0.00 0.05 -0.08 0.00 0.41 -0.17 0.00 10 7 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 11 1 0.00 0.00 0.00 -0.08 0.02 0.02 -0.17 0.06 0.00 12 1 0.00 0.00 0.00 0.08 0.02 -0.02 -0.17 -0.06 0.00 13 1 0.01 0.00 0.00 -0.06 -0.08 0.00 0.41 0.16 0.00 14 1 0.02 -0.01 0.00 0.07 -0.08 0.00 0.40 -0.16 0.00 15 1 -0.24 0.43 -0.39 -0.28 -0.12 0.38 -0.01 -0.02 0.01 16 1 0.32 -0.08 0.14 -0.01 -0.65 -0.07 -0.02 -0.01 0.01 17 1 -0.20 -0.35 -0.55 0.36 0.03 -0.34 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1683.2691 1689.1975 1726.9197 Red. masses -- 6.2774 1.2157 5.1081 Frc consts -- 10.4795 2.0439 8.9755 IR Inten -- 2.6356 49.7492 77.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 2 6 0.00 0.34 0.00 -0.04 -0.01 0.00 0.19 0.00 0.00 3 6 0.11 -0.20 0.00 0.04 -0.01 0.00 -0.26 0.08 0.00 4 6 0.07 0.21 0.00 -0.03 -0.01 0.00 0.26 0.07 0.00 5 6 0.00 -0.39 0.00 -0.01 0.01 0.02 -0.21 0.00 0.01 6 6 -0.09 0.21 0.00 -0.03 0.00 0.00 0.26 -0.07 0.00 7 6 -0.10 -0.20 0.00 0.05 0.02 0.00 -0.26 -0.08 0.00 8 1 0.27 0.00 0.00 -0.05 -0.04 0.00 0.23 0.20 0.00 9 1 0.25 0.04 0.00 0.03 -0.03 0.00 -0.20 0.20 0.00 10 7 0.01 0.06 0.00 0.09 0.00 0.02 0.08 0.00 0.02 11 1 0.19 -0.01 -0.08 -0.52 0.41 -0.23 -0.24 0.24 -0.17 12 1 -0.31 -0.10 0.03 -0.51 -0.41 -0.23 -0.24 -0.24 -0.17 13 1 -0.23 0.06 0.00 0.04 0.03 0.00 -0.20 -0.20 0.00 14 1 -0.28 0.01 0.00 -0.04 0.04 0.00 0.23 -0.20 0.00 15 1 -0.17 -0.01 0.09 0.01 0.00 -0.01 -0.02 -0.01 0.02 16 1 -0.02 -0.12 -0.02 0.01 0.00 0.00 -0.05 0.00 -0.01 17 1 0.20 0.03 -0.08 0.00 0.00 0.00 -0.01 0.01 0.01 37 38 39 A A A Frequencies -- 3071.1743 3134.4808 3164.1043 Red. masses -- 1.0393 1.0990 1.1019 Frc consts -- 5.7754 6.3615 6.4997 IR Inten -- 33.4139 17.8528 14.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 -0.01 -0.01 -0.09 0.01 -0.09 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 15 1 0.18 0.39 0.28 0.25 0.53 0.35 0.19 0.39 0.29 16 1 0.24 0.07 -0.70 -0.22 -0.07 0.60 0.04 -0.01 -0.12 17 1 0.15 -0.37 0.17 0.12 -0.29 0.11 -0.30 0.71 -0.32 40 41 42 A A A Frequencies -- 3187.9023 3188.9977 3203.5807 Red. masses -- 1.0870 1.0876 1.0954 Frc consts -- 6.5089 6.5169 6.6239 IR Inten -- 19.7778 4.2543 30.2725 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 0.03 0.05 0.00 -0.01 -0.02 0.00 0.02 0.04 0.00 4 6 0.02 -0.04 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.00 0.02 0.05 0.00 0.02 0.04 0.00 7 6 0.01 -0.02 0.00 0.03 -0.05 0.00 -0.02 0.03 0.00 8 1 -0.14 0.25 0.00 -0.34 0.60 0.00 0.20 -0.36 0.00 9 1 -0.13 -0.23 0.00 -0.29 -0.52 0.01 -0.24 -0.42 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.29 0.52 0.01 0.12 -0.21 0.00 0.29 -0.51 -0.01 14 1 -0.34 -0.61 0.00 0.15 0.27 0.00 -0.24 -0.42 0.00 15 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 3206.6575 3579.7866 3680.1769 Red. masses -- 1.0958 1.0486 1.0976 Frc consts -- 6.6386 7.9176 8.7582 IR Inten -- 0.9432 16.4272 12.1371 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.25 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 0.49 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.08 0.00 11 1 0.00 0.00 0.00 0.30 0.59 0.24 -0.30 -0.58 -0.26 12 1 0.00 0.00 0.00 0.29 -0.59 0.24 0.30 -0.58 0.27 13 1 0.24 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.21 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 107.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 328.942553 1239.897599 1555.718180 X 0.999988 0.000061 0.004974 Y -0.000061 1.000000 -0.000021 Z -0.004974 0.000021 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26331 0.06986 0.05567 Rotational constants (GHZ): 5.48649 1.45556 1.16007 Zero-point vibrational energy 384114.9 (Joules/Mol) 91.80567 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.42 208.60 400.36 431.41 472.89 (Kelvin) 586.82 605.54 674.69 737.58 945.42 947.50 1038.19 1102.14 1200.29 1206.85 1255.37 1370.33 1388.27 1461.20 1495.41 1546.84 1601.84 1667.45 1746.66 1816.05 1918.27 1940.23 1970.81 2075.66 2149.33 2188.36 2205.33 2286.46 2421.85 2430.38 2484.65 4418.73 4509.81 4552.43 4586.67 4588.25 4609.23 4613.66 5150.51 5294.95 Zero-point correction= 0.146302 (Hartree/Particle) Thermal correction to Energy= 0.153860 Thermal correction to Enthalpy= 0.154804 Thermal correction to Gibbs Free Energy= 0.114489 Sum of electronic and zero-point Energies= -326.618199 Sum of electronic and thermal Energies= -326.610641 Sum of electronic and thermal Enthalpies= -326.609697 Sum of electronic and thermal Free Energies= -326.650012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.549 28.869 84.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.922 Rotational 0.889 2.981 27.942 Vibrational 94.771 22.908 16.986 Vibration 1 0.597 1.971 4.301 Vibration 2 0.616 1.908 2.737 Vibration 3 0.679 1.714 1.544 Vibration 4 0.692 1.674 1.418 Vibration 5 0.712 1.618 1.267 Vibration 6 0.772 1.453 0.934 Vibration 7 0.783 1.425 0.889 Vibration 8 0.826 1.319 0.741 Vibration 9 0.868 1.222 0.627 Q Log10(Q) Ln(Q) Total Bot 0.218101D-52 -52.661343 -121.257224 Total V=0 0.429142D+15 14.632601 33.692808 Vib (Bot) 0.175636D-65 -65.755386 -151.407372 Vib (Bot) 1 0.317844D+01 0.502214 1.156392 Vib (Bot) 2 0.140054D+01 0.146297 0.336861 Vib (Bot) 3 0.691555D+00 -0.160173 -0.368813 Vib (Bot) 4 0.634308D+00 -0.197700 -0.455221 Vib (Bot) 5 0.568946D+00 -0.244929 -0.563970 Vib (Bot) 6 0.434471D+00 -0.362040 -0.833627 Vib (Bot) 7 0.416924D+00 -0.379943 -0.874852 Vib (Bot) 8 0.360024D+00 -0.443669 -1.021585 Vib (Bot) 9 0.316986D+00 -0.498960 -1.148898 Vib (V=0) 0.345587D+02 1.538558 3.542660 Vib (V=0) 1 0.371753D+01 0.570255 1.313060 Vib (V=0) 2 0.198712D+01 0.298224 0.686686 Vib (V=0) 3 0.135337D+01 0.131418 0.302601 Vib (V=0) 4 0.130768D+01 0.116501 0.268254 Vib (V=0) 5 0.125743D+01 0.099484 0.229069 Vib (V=0) 6 0.116239D+01 0.065353 0.150481 Vib (V=0) 7 0.115102D+01 0.061082 0.140647 Vib (V=0) 8 0.111613D+01 0.047715 0.109868 Vib (V=0) 9 0.109201D+01 0.038228 0.088023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.435490D+08 7.638978 17.589397 Rotational 0.285144D+06 5.455065 12.560751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001561 0.000000033 0.000000710 2 6 0.000000545 0.000000971 -0.000001244 3 6 -0.000000486 -0.000001216 0.000000242 4 6 0.000000598 0.000000408 -0.000000933 5 6 0.000000278 0.000003638 0.000006405 6 6 -0.000000553 -0.000001187 -0.000000743 7 6 -0.000000293 -0.000000780 0.000001489 8 1 -0.000000514 0.000000018 0.000000704 9 1 0.000000527 -0.000000211 0.000000778 10 7 0.000003164 -0.000006056 -0.000004823 11 1 0.000001540 0.000002707 0.000000008 12 1 0.000000515 0.000001118 -0.000000333 13 1 0.000000623 0.000000202 -0.000000686 14 1 -0.000000378 0.000000205 -0.000000662 15 1 -0.000000968 0.000000310 -0.000000672 16 1 -0.000001247 -0.000000364 -0.000000317 17 1 -0.000001789 0.000000203 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005183 RMS 0.000000809 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 --- 0.00027 0.00417 0.01551 0.01678 0.01738 Eigenvalues --- 0.01996 0.02133 0.02277 0.02386 0.02729 Eigenvalues --- 0.02759 0.02781 0.05977 0.06098 0.11389 Eigenvalues --- 0.11555 0.11920 0.12509 0.12880 0.13997 Eigenvalues --- 0.14039 0.14919 0.15005 0.17707 0.18952 Eigenvalues --- 0.19086 0.19839 0.21802 0.31417 0.33017 Eigenvalues --- 0.34145 0.34778 0.35412 0.35839 0.36153 Eigenvalues --- 0.36186 0.36285 0.40075 0.43897 0.46518 Eigenvalues --- 0.47127 0.47307 0.49086 0.49991 0.53946 Angle between quadratic step and forces= 64.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005398 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84959 0.00000 0.00000 0.00000 0.00000 2.84959 R2 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R3 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R4 2.06682 0.00000 0.00000 0.00000 0.00000 2.06683 R5 2.63894 0.00000 0.00000 0.00000 0.00000 2.63894 R6 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R7 2.62443 0.00000 0.00000 0.00000 0.00000 2.62442 R8 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R9 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R10 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R11 2.64308 0.00000 0.00000 0.00000 0.00000 2.64309 R12 2.64532 -0.00001 0.00000 -0.00003 -0.00003 2.64529 R13 2.62620 0.00000 0.00000 0.00000 0.00000 2.62620 R14 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 1.91284 0.00000 0.00000 -0.00001 -0.00001 1.91283 R17 1.91284 0.00000 0.00000 -0.00001 -0.00001 1.91283 A1 1.94241 0.00000 0.00000 0.00000 0.00000 1.94242 A2 1.94526 0.00000 0.00000 0.00000 0.00000 1.94526 A3 1.94076 0.00000 0.00000 0.00000 0.00000 1.94076 A4 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A5 1.88336 0.00000 0.00000 0.00000 0.00000 1.88336 A6 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A7 2.11488 0.00000 0.00000 0.00001 0.00001 2.11489 A8 2.11874 0.00000 0.00000 0.00000 0.00000 2.11874 A9 2.04940 0.00000 0.00000 0.00000 0.00000 2.04939 A10 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A11 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A12 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A13 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A14 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A15 2.08398 0.00000 0.00000 0.00000 0.00000 2.08397 A16 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A17 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A18 2.10900 0.00000 0.00000 0.00002 0.00002 2.10901 A19 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A20 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A21 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A22 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A23 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A24 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A25 1.98851 0.00000 0.00000 0.00004 0.00004 1.98855 A26 1.98859 0.00000 0.00000 0.00004 0.00004 1.98864 A27 1.93378 0.00000 0.00000 0.00004 0.00004 1.93382 D1 -0.63181 0.00000 0.00000 0.00004 0.00004 -0.63177 D2 2.53016 0.00000 0.00000 0.00004 0.00004 2.53020 D3 1.45900 0.00000 0.00000 0.00004 0.00004 1.45903 D4 -1.66222 0.00000 0.00000 0.00005 0.00005 -1.66218 D5 -2.73212 0.00000 0.00000 0.00004 0.00004 -2.73209 D6 0.42984 0.00000 0.00000 0.00004 0.00004 0.42989 D7 -3.11648 0.00000 0.00000 -0.00001 -0.00001 -3.11649 D8 0.02573 0.00000 0.00000 0.00001 0.00001 0.02574 D9 0.00552 0.00000 0.00000 -0.00002 -0.00002 0.00550 D10 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D11 3.11636 0.00000 0.00000 0.00000 0.00000 3.11635 D12 -0.02567 0.00000 0.00000 0.00000 0.00000 -0.02567 D13 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D14 3.13556 0.00000 0.00000 0.00001 0.00001 3.13557 D15 -0.00138 0.00000 0.00000 0.00002 0.00002 -0.00137 D16 -3.13193 0.00000 0.00000 0.00002 0.00002 -3.13191 D17 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D18 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D19 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D20 -3.08942 0.00000 0.00000 -0.00003 -0.00003 -3.08944 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 0.04121 0.00000 0.00000 -0.00003 -0.00003 0.04118 D23 0.00275 0.00000 0.00000 -0.00002 -0.00002 0.00273 D24 -3.12798 0.00000 0.00000 -0.00002 -0.00002 -3.12800 D25 3.08930 0.00000 0.00000 0.00001 0.00001 3.08931 D26 -0.04143 0.00000 0.00000 0.00001 0.00001 -0.04142 D27 -2.72196 0.00000 0.00000 -0.00025 -0.00025 -2.72221 D28 -0.47980 0.00000 0.00000 -0.00011 -0.00011 -0.47991 D29 0.47602 0.00000 0.00000 -0.00028 -0.00028 0.47574 D30 2.71819 0.00000 0.00000 -0.00014 -0.00014 2.71804 D31 0.00154 0.00000 0.00000 0.00002 0.00002 0.00155 D32 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13961 D33 3.13220 0.00000 0.00000 0.00002 0.00002 3.13221 D34 -0.00897 0.00000 0.00000 0.00001 0.00001 -0.00895 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.869217D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3955 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3888 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3996 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3998 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0873 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0877 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0122 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0122 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2921 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4551 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1972 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.3416 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9086 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1735 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.395 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4217 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.628 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.2954 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.0766 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4997 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.0942 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4031 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.3188 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7681 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.8368 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4921 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.4296 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.0754 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6387 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2973 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.064 -DE/DX = 0.0 ! ! A25 A(5,10,11) 113.9334 -DE/DX = 0.0 ! ! A26 A(5,10,12) 113.938 -DE/DX = 0.0 ! ! A27 A(11,10,12) 110.7974 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -36.1999 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 144.9673 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 83.5944 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -95.2385 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -156.5391 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 24.6281 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.5611 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 1.4742 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.3165 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.6482 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.554 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.4706 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.321 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6544 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0793 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.4463 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.8855 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.5184 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1618 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -177.0105 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.2096 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) 2.3609 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1575 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.22 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 177.0039 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -2.3736 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -155.9569 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) -27.4903 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 27.2741 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) 155.7407 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0882 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.8873 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.4616 -DE/DX = 0.0 ! ! 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