Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379126/Gau-2001.inp" -scrdir="/scratch/webmo-13362/379126/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2002. 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 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=-5/1,2,3; 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; --------------------------- C6H9N cyclohexadienyl amine --------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 N 2 B11 3 A10 4 D9 0 H 12 B12 2 A11 3 D10 0 H 12 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50946 B2 1.34318 B3 1.34146 B4 1.34091 B5 1.5324 B6 1.11585 B7 1.11584 B8 1.10412 B9 1.1039 B10 1.10375 B11 1.37911 B12 1.01981 B13 1.01975 B14 1.11578 B15 1.11572 A1 120.63443 A2 122.62158 A3 121.84103 A4 112.29141 A5 110.52134 A6 109.8037 A7 119.817 A8 118.87716 A9 118.57437 A10 120.96706 A11 114.96804 A12 114.35948 A13 110.5022 A14 106.78784 D1 -4.53659 D2 -7.94205 D3 26.36849 D4 84.53592 D5 -156.86886 D6 -176.82756 D7 173.20638 D8 173.93088 D9 -178.59437 D10 -156.05229 D11 -24.94634 D12 148.72174 D13 -94.69984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,6) 1.5324 estimate D2E/DX2 ! ! R3 R(1,15) 1.1158 estimate D2E/DX2 ! ! R4 R(1,16) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,12) 1.3791 estimate D2E/DX2 ! ! R7 R(3,4) 1.3415 estimate D2E/DX2 ! ! R8 R(3,11) 1.1038 estimate D2E/DX2 ! ! R9 R(4,5) 1.3409 estimate D2E/DX2 ! ! R10 R(4,10) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.5036 estimate D2E/DX2 ! ! R12 R(5,9) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.1158 estimate D2E/DX2 ! ! R14 R(6,8) 1.1158 estimate D2E/DX2 ! ! R15 R(12,13) 1.0198 estimate D2E/DX2 ! ! R16 R(12,14) 1.0198 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.2914 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.5022 estimate D2E/DX2 ! ! A3 A(2,1,16) 106.7878 estimate D2E/DX2 ! ! A4 A(6,1,15) 109.3251 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.3397 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.4613 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6344 estimate D2E/DX2 ! ! A8 A(1,2,12) 118.1406 estimate D2E/DX2 ! ! A9 A(3,2,12) 120.9671 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.6216 estimate D2E/DX2 ! ! A11 A(2,3,11) 118.7782 estimate D2E/DX2 ! ! A12 A(4,3,11) 118.5744 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.841 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.2286 estimate D2E/DX2 ! ! A15 A(5,4,10) 118.8772 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9107 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.817 estimate D2E/DX2 ! ! A18 A(6,5,9) 117.8856 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.3293 estimate D2E/DX2 ! ! A20 A(1,6,7) 110.5213 estimate D2E/DX2 ! ! A21 A(1,6,8) 109.8037 estimate D2E/DX2 ! ! A22 A(5,6,7) 107.0824 estimate D2E/DX2 ! ! A23 A(5,6,8) 110.3697 estimate D2E/DX2 ! ! A24 A(7,6,8) 107.636 estimate D2E/DX2 ! ! A25 A(2,12,13) 114.968 estimate D2E/DX2 ! ! A26 A(2,12,14) 114.3595 estimate D2E/DX2 ! ! A27 A(13,12,14) 111.6445 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 26.3685 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -159.4092 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 148.7217 estimate D2E/DX2 ! ! D4 D(15,1,2,12) -37.056 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -94.6998 estimate D2E/DX2 ! ! D6 D(16,1,2,12) 79.5225 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -34.3371 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 84.5359 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -156.8689 estimate D2E/DX2 ! ! D10 D(15,1,6,5) -157.355 estimate D2E/DX2 ! ! D11 D(15,1,6,7) -38.4819 estimate D2E/DX2 ! ! D12 D(15,1,6,8) 80.1133 estimate D2E/DX2 ! ! D13 D(16,1,6,5) 84.6678 estimate D2E/DX2 ! ! D14 D(16,1,6,7) -156.4592 estimate D2E/DX2 ! ! D15 D(16,1,6,8) -37.8639 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -4.5366 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 173.5868 estimate D2E/DX2 ! ! D18 D(12,2,3,4) -178.5944 estimate D2E/DX2 ! ! D19 D(12,2,3,11) -0.4709 estimate D2E/DX2 ! ! D20 D(1,2,12,13) 29.7455 estimate D2E/DX2 ! ! D21 D(1,2,12,14) 160.8515 estimate D2E/DX2 ! ! D22 D(3,2,12,13) -156.0523 estimate D2E/DX2 ! ! D23 D(3,2,12,14) -24.9463 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -7.942 estimate D2E/DX2 ! ! D25 D(2,3,4,10) 174.742 estimate D2E/DX2 ! ! D26 D(11,3,4,5) 173.9309 estimate D2E/DX2 ! ! D27 D(11,3,4,10) -3.3851 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -4.1187 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -176.8276 estimate D2E/DX2 ! ! D30 D(10,4,5,6) 173.2064 estimate D2E/DX2 ! ! D31 D(10,4,5,9) 0.4976 estimate D2E/DX2 ! ! D32 D(4,5,6,1) 25.747 estimate D2E/DX2 ! ! D33 D(4,5,6,7) -95.1633 estimate D2E/DX2 ! ! D34 D(4,5,6,8) 147.9522 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -161.4093 estimate D2E/DX2 ! ! D36 D(9,5,6,7) 77.6804 estimate D2E/DX2 ! ! D37 D(9,5,6,8) -39.2041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509464 3 6 0 1.155717 0.000000 2.193891 4 6 0 2.351876 -0.089366 1.593271 5 6 0 2.467658 -0.341501 0.281375 6 6 0 1.270355 -0.629739 -0.581265 7 1 0 1.166414 -1.739308 -0.637568 8 1 0 1.438818 -0.252936 -1.617964 9 1 0 3.468924 -0.460077 -0.168616 10 1 0 3.268586 0.003634 2.201201 11 1 0 1.123050 0.108059 3.291854 12 7 0 -1.209908 0.122422 2.159901 13 1 0 -2.010400 -0.257614 1.655125 14 1 0 -1.197796 -0.185077 3.132109 15 1 0 -0.893204 -0.542613 -0.390794 16 1 0 -0.087521 1.064578 -0.322252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509464 0.000000 3 C 2.479685 1.343176 0.000000 4 C 2.842151 2.355065 1.341464 0.000000 5 C 2.507016 2.777437 2.344254 1.340913 0.000000 6 C 1.532398 2.526167 2.848018 2.488031 1.503583 7 H 2.189111 2.999243 3.323021 3.017329 2.119329 8 H 2.179904 3.451808 3.830713 3.342524 2.161908 9 H 3.503361 3.880858 3.338268 2.118837 1.104123 10 H 3.940679 3.340983 2.112885 1.103895 2.108634 11 H 3.479830 2.109463 1.103751 2.105748 3.327620 12 N 2.478717 1.379107 2.369035 3.612788 4.155548 13 H 2.616775 2.032066 3.221946 4.365958 4.684787 14 H 3.358434 2.025326 2.540381 3.870059 4.646149 15 H 1.115779 2.168691 3.342619 3.830469 3.433315 16 H 1.115721 2.120417 3.001657 3.309302 2.978316 6 7 8 9 10 6 C 0.000000 7 H 1.115848 0.000000 8 H 1.115843 1.801300 0.000000 9 H 2.243384 2.675425 2.502968 0.000000 10 H 3.483706 3.938983 4.242629 2.423055 0.000000 11 H 3.945516 4.342235 4.933187 4.219094 2.409098 12 N 3.772459 4.115676 4.629137 5.258591 4.480260 13 H 3.987891 4.188557 4.755022 5.778410 5.313581 14 H 4.480920 4.713342 5.433188 5.722647 4.566265 15 H 2.173674 2.394787 2.651072 4.368563 4.933287 16 H 2.186693 3.087646 2.396753 3.872529 4.330921 11 12 13 14 15 11 H 0.000000 12 N 2.593110 0.000000 13 H 3.554027 1.019811 0.000000 14 H 2.344734 1.019750 1.687326 0.000000 15 H 4.248594 2.654924 2.348432 3.554076 0.000000 16 H 3.929653 2.882446 3.058705 3.837572 1.799135 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200893 -1.248852 0.248828 2 6 0 0.951214 0.042143 0.027850 3 6 0 0.298870 1.215789 -0.005707 4 6 0 -1.038042 1.302287 0.062939 5 6 0 -1.820815 0.214726 0.012676 6 6 0 -1.257035 -1.160485 -0.214724 7 1 0 -1.333156 -1.369247 -1.308223 8 1 0 -1.870374 -1.924815 0.318867 9 1 0 -2.919091 0.328013 0.019187 10 1 0 -1.511630 2.297875 0.118642 11 1 0 0.886079 2.148701 -0.061613 12 7 0 2.328791 -0.005537 -0.016237 13 1 0 2.718299 -0.881607 -0.363800 14 1 0 2.763573 0.802278 -0.461534 15 1 0 0.706550 -2.090408 -0.281319 16 1 0 0.247703 -1.465679 1.342275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9244294 2.5499573 1.7429995 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.7458038018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.03D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.761957832 A.U. after 14 cycles NFock= 14 Conv=0.94D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34096 -10.21350 -10.19219 -10.18309 -10.15706 Alpha occ. eigenvalues -- -10.15514 -10.14620 -0.91664 -0.82079 -0.74264 Alpha occ. eigenvalues -- -0.70750 -0.61396 -0.58285 -0.50994 -0.50593 Alpha occ. eigenvalues -- -0.46733 -0.44713 -0.40958 -0.40328 -0.38510 Alpha occ. eigenvalues -- -0.36995 -0.33316 -0.32249 -0.31239 -0.27456 Alpha occ. eigenvalues -- -0.16102 Alpha virt. eigenvalues -- -0.00080 0.07854 0.09624 0.10977 0.13054 Alpha virt. eigenvalues -- 0.14371 0.15487 0.16482 0.18871 0.20193 Alpha virt. eigenvalues -- 0.22161 0.24961 0.25012 0.29528 0.34164 Alpha virt. eigenvalues -- 0.36961 0.44171 0.48190 0.52210 0.54429 Alpha virt. eigenvalues -- 0.55159 0.58735 0.60248 0.61593 0.63020 Alpha virt. eigenvalues -- 0.63346 0.64818 0.66476 0.67163 0.71052 Alpha virt. eigenvalues -- 0.71885 0.75626 0.77666 0.82395 0.83718 Alpha virt. eigenvalues -- 0.84092 0.85816 0.87005 0.87708 0.89571 Alpha virt. eigenvalues -- 0.90631 0.92618 0.93143 0.94846 1.01033 Alpha virt. eigenvalues -- 1.05064 1.07666 1.10825 1.14292 1.21420 Alpha virt. eigenvalues -- 1.23431 1.32626 1.35516 1.39905 1.43669 Alpha virt. eigenvalues -- 1.48448 1.54188 1.57100 1.69669 1.71732 Alpha virt. eigenvalues -- 1.76888 1.83360 1.85707 1.87104 1.88886 Alpha virt. eigenvalues -- 1.94168 1.97098 2.00614 2.04004 2.09166 Alpha virt. eigenvalues -- 2.11456 2.12896 2.19747 2.26194 2.26730 Alpha virt. eigenvalues -- 2.31589 2.35092 2.39499 2.43454 2.45637 Alpha virt. eigenvalues -- 2.51441 2.58518 2.61531 2.67378 2.70829 Alpha virt. eigenvalues -- 2.72247 2.80036 2.85961 3.07954 3.31916 Alpha virt. eigenvalues -- 3.82865 4.14797 4.18026 4.19261 4.40704 Alpha virt. eigenvalues -- 4.41555 4.65547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139359 0.380569 -0.046840 -0.032850 -0.031852 0.342111 2 C 0.380569 4.620633 0.632484 -0.007376 -0.050038 -0.014642 3 C -0.046840 0.632484 4.955828 0.471330 -0.043741 -0.036043 4 C -0.032850 -0.007376 0.471330 4.730923 0.666571 -0.024413 5 C -0.031852 -0.050038 -0.043741 0.666571 5.011678 0.366502 6 C 0.342111 -0.014642 -0.036043 -0.024413 0.366502 5.045060 7 H -0.035493 -0.000064 0.004337 -0.006271 -0.048200 0.360142 8 H -0.031355 0.003147 0.001017 0.002030 -0.028803 0.364550 9 H 0.004670 0.000474 0.007062 -0.030614 0.355932 -0.056022 10 H -0.000256 0.007577 -0.052046 0.359268 -0.053391 0.007388 11 H 0.007329 -0.060474 0.350353 -0.046747 0.008219 -0.000165 12 N -0.069991 0.306773 -0.057984 0.005555 0.000947 0.002177 13 H -0.009356 -0.027927 0.006224 -0.000170 0.000033 -0.000146 14 H 0.006395 -0.021144 -0.009390 -0.000253 0.000050 -0.000252 15 H 0.351513 -0.030719 0.003744 0.000665 0.003813 -0.032547 16 H 0.356654 -0.043306 -0.009319 0.004083 0.002307 -0.030038 7 8 9 10 11 12 1 C -0.035493 -0.031355 0.004670 -0.000256 0.007329 -0.069991 2 C -0.000064 0.003147 0.000474 0.007577 -0.060474 0.306773 3 C 0.004337 0.001017 0.007062 -0.052046 0.350353 -0.057984 4 C -0.006271 0.002030 -0.030614 0.359268 -0.046747 0.005555 5 C -0.048200 -0.028803 0.355932 -0.053391 0.008219 0.000947 6 C 0.360142 0.364550 -0.056022 0.007388 -0.000165 0.002177 7 H 0.622517 -0.036233 0.001648 -0.000166 0.000022 -0.000237 8 H -0.036233 0.600133 -0.003299 -0.000161 0.000014 -0.000087 9 H 0.001648 -0.003299 0.624785 -0.009361 -0.000233 0.000001 10 H -0.000166 -0.000161 -0.009361 0.642167 -0.010129 -0.000160 11 H 0.000022 0.000014 -0.000233 -0.010129 0.661989 -0.012018 12 N -0.000237 -0.000087 0.000001 -0.000160 -0.012018 6.970709 13 H -0.000109 0.000000 -0.000001 0.000005 -0.000038 0.307980 14 H -0.000002 0.000004 0.000000 -0.000020 0.007781 0.309339 15 H -0.009182 0.000696 -0.000145 0.000012 -0.000164 -0.004477 16 H 0.006550 -0.009128 -0.000073 0.000029 -0.000203 0.002284 13 14 15 16 1 C -0.009356 0.006395 0.351513 0.356654 2 C -0.027927 -0.021144 -0.030719 -0.043306 3 C 0.006224 -0.009390 0.003744 -0.009319 4 C -0.000170 -0.000253 0.000665 0.004083 5 C 0.000033 0.000050 0.003813 0.002307 6 C -0.000146 -0.000252 -0.032547 -0.030038 7 H -0.000109 -0.000002 -0.009182 0.006550 8 H 0.000000 0.000004 0.000696 -0.009128 9 H -0.000001 0.000000 -0.000145 -0.000073 10 H 0.000005 -0.000020 0.000012 0.000029 11 H -0.000038 0.007781 -0.000164 -0.000203 12 N 0.307980 0.309339 -0.004477 0.002284 13 H 0.433209 -0.030654 0.007964 -0.000613 14 H -0.030654 0.417119 -0.000085 -0.000154 15 H 0.007964 -0.000085 0.617409 -0.035409 16 H -0.000613 -0.000154 -0.035409 0.595399 Mulliken charges: 1 1 C -0.330605 2 C 0.304034 3 C -0.177017 4 C -0.091731 5 C -0.160026 6 C -0.293662 7 H 0.140741 8 H 0.137476 9 H 0.105176 10 H 0.109245 11 H 0.094467 12 N -0.760811 13 H 0.313598 14 H 0.321265 15 H 0.126912 16 H 0.160936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042757 2 C 0.304034 3 C -0.082550 4 C 0.017515 5 C -0.054850 6 C -0.015444 12 N -0.125948 Electronic spatial extent (au): = 724.9603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6178 Y= -0.8847 Z= -1.1404 Tot= 2.1680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4161 YY= -39.4379 ZZ= -44.7089 XY= 0.1155 XZ= -3.6195 YZ= -0.2065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4382 YY= 1.4164 ZZ= -3.8546 XY= 0.1155 XZ= -3.6195 YZ= -0.2065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4664 YYY= 2.6229 ZZZ= -0.9573 XYY= 6.2007 XXY= -0.5621 XXZ= -11.1399 XZZ= 2.8799 YZZ= -3.1530 YYZ= -0.7009 XYZ= -0.1996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.9448 YYYY= -326.0688 ZZZZ= -65.7252 XXXY= 0.2096 XXXZ= -33.8003 YYYX= -3.1039 YYYZ= -0.0723 ZZZX= -1.7843 ZZZY= -0.8386 XXYY= -133.6524 XXZZ= -112.0725 YYZZ= -68.7129 XXYZ= -1.2825 YYXZ= -5.2983 ZZXY= 1.7448 N-N= 2.917458038018D+02 E-N=-1.252901999336D+03 KE= 2.861791307155D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012705107 0.003411862 -0.004971163 2 6 -0.006613675 -0.004872017 0.000068565 3 6 -0.068375242 0.007809770 0.063576427 4 6 0.090290215 -0.004760611 -0.034736272 5 6 0.026742493 -0.003075279 -0.017139763 6 6 0.006362975 -0.001214409 -0.006127171 7 1 -0.002158858 0.007351850 -0.002705344 8 1 -0.003346679 -0.007075522 0.010012779 9 1 -0.009942122 0.001215448 0.003069099 10 1 -0.007357338 0.000880556 -0.005828334 11 1 -0.002574948 -0.002130491 -0.007656923 12 7 -0.018749079 -0.002310354 -0.000313766 13 1 0.003531460 0.001862358 0.003956398 14 1 -0.001011401 0.003172052 -0.004968834 15 1 0.006534636 0.008300775 0.003371712 16 1 -0.000627330 -0.008565990 0.000392589 ------------------------------------------------------------------- Cartesian Forces: Max 0.090290215 RMS 0.020736473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099914564 RMS 0.012621071 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00618 0.01364 0.01586 0.01677 0.01968 Eigenvalues --- 0.02644 0.02852 0.02869 0.03918 0.04098 Eigenvalues --- 0.04630 0.05496 0.05897 0.09199 0.09295 Eigenvalues --- 0.09404 0.11970 0.15877 0.15985 0.15994 Eigenvalues --- 0.16000 0.16000 0.20954 0.21649 0.22695 Eigenvalues --- 0.24862 0.28448 0.30556 0.31336 0.31989 Eigenvalues --- 0.31989 0.31996 0.32002 0.33230 0.33255 Eigenvalues --- 0.33271 0.44368 0.44378 0.49266 0.53419 Eigenvalues --- 0.53856 0.56778 RFO step: Lambda=-2.54278599D-02 EMin= 6.17822252D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05051177 RMS(Int)= 0.00091276 Iteration 2 RMS(Cart)= 0.00118536 RMS(Int)= 0.00021496 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85247 0.00555 0.00000 0.00972 0.00985 2.86233 R2 2.89581 0.01296 0.00000 0.02722 0.02728 2.92309 R3 2.10852 -0.01045 0.00000 -0.03025 -0.03025 2.07827 R4 2.10841 -0.00824 0.00000 -0.02386 -0.02386 2.08455 R5 2.53824 0.01718 0.00000 0.03379 0.03383 2.57207 R6 2.60613 0.01385 0.00000 0.02674 0.02674 2.63288 R7 2.53500 0.09991 0.00000 0.17659 0.17650 2.71150 R8 2.08579 -0.00775 0.00000 -0.02164 -0.02164 2.06415 R9 2.53396 0.00925 0.00000 0.01966 0.01953 2.55349 R10 2.08606 -0.00925 0.00000 -0.02583 -0.02583 2.06023 R11 2.84136 0.00727 0.00000 0.01387 0.01383 2.85519 R12 2.08649 -0.01040 0.00000 -0.02906 -0.02906 2.05742 R13 2.10865 -0.00697 0.00000 -0.02018 -0.02018 2.08847 R14 2.10864 -0.01220 0.00000 -0.03533 -0.03533 2.07331 R15 1.92716 -0.00542 0.00000 -0.01156 -0.01156 1.91560 R16 1.92705 -0.00571 0.00000 -0.01216 -0.01216 1.91488 A1 1.95985 0.01178 0.00000 0.02289 0.02286 1.98272 A2 1.92863 -0.00711 0.00000 -0.01321 -0.01349 1.91513 A3 1.86380 0.00016 0.00000 0.00965 0.00969 1.87349 A4 1.90808 -0.00021 0.00000 0.01000 0.00995 1.91803 A5 1.92579 -0.00490 0.00000 -0.00948 -0.00962 1.91617 A6 1.87555 -0.00029 0.00000 -0.02217 -0.02215 1.85341 A7 2.10547 -0.00440 0.00000 -0.02146 -0.02126 2.08421 A8 2.06194 -0.00909 0.00000 -0.03128 -0.03146 2.03049 A9 2.11127 0.01347 0.00000 0.05027 0.04993 2.16120 A10 2.14015 -0.01016 0.00000 -0.01640 -0.01637 2.12378 A11 2.07307 0.00225 0.00000 -0.00731 -0.00733 2.06574 A12 2.06951 0.00792 0.00000 0.02356 0.02353 2.09304 A13 2.12653 -0.00332 0.00000 0.01050 0.01040 2.13693 A14 2.08093 0.00222 0.00000 -0.00206 -0.00202 2.07891 A15 2.07480 0.00116 0.00000 -0.00815 -0.00811 2.06669 A16 2.12774 -0.00700 0.00000 -0.03610 -0.03612 2.09162 A17 2.09120 0.00484 0.00000 0.02496 0.02499 2.11619 A18 2.05749 0.00230 0.00000 0.01183 0.01182 2.06932 A19 1.94306 0.01389 0.00000 0.03155 0.03155 1.97461 A20 1.92896 -0.00613 0.00000 -0.01727 -0.01807 1.91089 A21 1.91644 -0.00312 0.00000 -0.01188 -0.01202 1.90442 A22 1.86894 0.00083 0.00000 0.02254 0.02265 1.89159 A23 1.92631 -0.00607 0.00000 -0.00252 -0.00251 1.92380 A24 1.87860 0.00017 0.00000 -0.02365 -0.02396 1.85465 A25 2.00657 0.00172 0.00000 0.01221 0.01209 2.01866 A26 1.99595 0.00162 0.00000 0.01165 0.01153 2.00748 A27 1.94856 -0.00129 0.00000 -0.00267 -0.00285 1.94571 D1 0.46022 -0.00188 0.00000 0.00750 0.00729 0.46751 D2 -2.78222 -0.00139 0.00000 -0.01702 -0.01637 -2.79858 D3 2.59568 0.00098 0.00000 0.02693 0.02644 2.62212 D4 -0.64675 0.00148 0.00000 0.00241 0.00278 -0.64397 D5 -1.65282 -0.00300 0.00000 -0.00087 -0.00140 -1.65422 D6 1.38793 -0.00251 0.00000 -0.02539 -0.02506 1.36287 D7 -0.59930 -0.00618 0.00000 -0.03375 -0.03380 -0.63310 D8 1.47543 -0.00021 0.00000 0.00347 0.00319 1.47862 D9 -2.73788 -0.00571 0.00000 -0.04367 -0.04358 -2.78146 D10 -2.74636 -0.00500 0.00000 -0.03969 -0.03976 -2.78613 D11 -0.67164 0.00097 0.00000 -0.00247 -0.00277 -0.67440 D12 1.39824 -0.00453 0.00000 -0.04960 -0.04955 1.34869 D13 1.47773 -0.00160 0.00000 -0.01306 -0.01307 1.46466 D14 -2.73073 0.00437 0.00000 0.02416 0.02393 -2.70680 D15 -0.66085 -0.00113 0.00000 -0.02297 -0.02285 -0.68370 D16 -0.07918 0.00034 0.00000 0.00460 0.00444 -0.07474 D17 3.02966 0.00101 0.00000 -0.00050 -0.00066 3.02900 D18 -3.11706 0.00118 0.00000 0.03470 0.03510 -3.08196 D19 -0.00822 0.00184 0.00000 0.02960 0.03000 0.02178 D20 0.51916 0.00038 0.00000 0.02229 0.02245 0.54161 D21 2.80739 0.00182 0.00000 0.04241 0.04268 2.85007 D22 -2.72363 -0.00021 0.00000 -0.00667 -0.00694 -2.73057 D23 -0.43540 0.00123 0.00000 0.01345 0.01329 -0.42210 D24 -0.13861 0.00133 0.00000 -0.01225 -0.01216 -0.15077 D25 3.04982 0.00007 0.00000 -0.01926 -0.01933 3.03049 D26 3.03567 0.00077 0.00000 -0.00661 -0.00641 3.02926 D27 -0.05908 -0.00049 0.00000 -0.01362 -0.01358 -0.07267 D28 -0.07189 0.00086 0.00000 0.01035 0.01024 -0.06165 D29 -3.08622 -0.00067 0.00000 0.00292 0.00270 -3.08352 D30 3.02302 0.00214 0.00000 0.01749 0.01752 3.04054 D31 0.00868 0.00061 0.00000 0.01006 0.00999 0.01867 D32 0.44937 -0.00164 0.00000 0.00468 0.00464 0.45401 D33 -1.66091 -0.00288 0.00000 -0.00723 -0.00768 -1.66859 D34 2.58225 -0.00032 0.00000 0.00941 0.00937 2.59162 D35 -2.81712 0.00006 0.00000 0.01298 0.01302 -2.80410 D36 1.35578 -0.00118 0.00000 0.00107 0.00070 1.35648 D37 -0.68424 0.00138 0.00000 0.01771 0.01775 -0.66649 Item Value Threshold Converged? Maximum Force 0.099915 0.000450 NO RMS Force 0.012621 0.000300 NO Maximum Displacement 0.218007 0.001800 NO RMS Displacement 0.050270 0.001200 NO Predicted change in Energy=-1.358297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007210 -0.007097 0.032346 2 6 0 -0.019953 -0.017826 1.546742 3 6 0 1.153435 -0.013506 2.236437 4 6 0 2.420784 -0.090201 1.568019 5 6 0 2.528201 -0.341275 0.244652 6 6 0 1.288377 -0.631804 -0.568523 7 1 0 1.166283 -1.727995 -0.638216 8 1 0 1.415930 -0.270865 -1.596718 9 1 0 3.500802 -0.448341 -0.232784 10 1 0 3.335416 0.021591 2.150728 11 1 0 1.115932 0.086657 3.323489 12 7 0 -1.270964 0.123378 2.143566 13 1 0 -2.052336 -0.254472 1.619866 14 1 0 -1.313161 -0.146365 3.119405 15 1 0 -0.880622 -0.525207 -0.358574 16 1 0 -0.082766 1.043790 -0.290704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514678 0.000000 3 C 2.484329 1.361079 0.000000 4 C 2.861911 2.441902 1.434865 0.000000 5 C 2.551890 2.879782 2.442258 1.351250 0.000000 6 C 1.546833 2.561844 2.875465 2.478001 1.510902 7 H 2.180502 3.017594 3.347128 3.020532 2.134776 8 H 2.169772 3.465130 3.850742 3.325346 2.152382 9 H 3.531313 3.968346 3.434569 2.130162 1.088742 10 H 3.945291 3.409523 2.183945 1.090229 2.101522 11 H 3.474144 2.111393 1.092301 2.194446 3.414216 12 N 2.471438 1.393258 2.430036 3.742443 4.272638 13 H 2.612116 2.047420 3.273407 4.476436 4.783312 14 H 3.360463 2.040142 2.623238 4.043797 4.801901 15 H 1.099774 2.151375 3.336661 3.847112 3.466668 16 H 1.103096 2.123013 3.005413 3.317914 3.003692 6 7 8 9 10 6 C 0.000000 7 H 1.105169 0.000000 8 H 1.097147 1.761896 0.000000 9 H 2.245262 2.692929 2.497700 0.000000 10 H 3.465778 3.942638 4.220581 2.435019 0.000000 11 H 3.961525 4.357820 4.942292 4.315194 2.511117 12 N 3.804728 4.135948 4.622180 5.361311 4.607510 13 H 4.011458 4.198775 4.730280 5.857238 5.420876 14 H 4.539214 4.771678 5.450252 5.873891 4.751400 15 H 2.181742 2.390548 2.621420 4.383903 4.936654 16 H 2.182850 3.060013 2.383292 3.882238 4.323130 11 12 13 14 15 11 H 0.000000 12 N 2.662863 0.000000 13 H 3.613394 1.013693 0.000000 14 H 2.448763 1.013313 1.675316 0.000000 15 H 4.232988 2.614141 2.315261 3.525187 0.000000 16 H 3.926241 2.860882 3.035617 3.815650 1.761514 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245872 -1.217196 0.246346 2 6 0 0.986025 0.083158 0.010755 3 6 0 0.289444 1.251950 -0.024412 4 6 0 -1.142322 1.278979 0.065885 5 6 0 -1.892818 0.156289 0.018982 6 6 0 -1.230500 -1.181606 -0.213819 7 1 0 -1.286125 -1.414969 -1.292635 8 1 0 -1.786575 -1.974863 0.301211 9 1 0 -2.980438 0.202877 0.035424 10 1 0 -1.651142 2.240421 0.138895 11 1 0 0.849154 2.187797 -0.087952 12 7 0 2.377203 0.008595 -0.004395 13 1 0 2.766356 -0.864500 -0.341796 14 1 0 2.844724 0.807287 -0.417091 15 1 0 0.774332 -2.041238 -0.254837 16 1 0 0.295092 -1.432417 1.327123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9495458 2.4238266 1.6841824 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.1655923871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.001747 0.000604 -0.013053 Ang= 1.51 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.775146715 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584745 0.001494823 -0.000757948 2 6 0.007494099 -0.001883220 0.001740604 3 6 -0.019893436 0.000720626 0.009864072 4 6 0.015944441 -0.001807275 -0.014039817 5 6 -0.002047096 -0.000076978 0.005612829 6 6 0.000334664 0.000130009 0.000696829 7 1 -0.000438405 0.000974578 -0.000409650 8 1 -0.001549706 -0.001377528 -0.000366776 9 1 -0.001288736 0.000721583 0.000534513 10 1 -0.002550672 0.001589807 0.001508645 11 1 0.002228998 -0.001471958 -0.001905668 12 7 0.000154017 0.000188144 -0.001819370 13 1 0.001331468 -0.000493891 0.000021204 14 1 0.000136776 0.001361504 0.000419882 15 1 0.000911796 0.000821065 -0.001223271 16 1 -0.000183464 -0.000891289 0.000123922 ------------------------------------------------------------------- Cartesian Forces: Max 0.019893436 RMS 0.004769580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012700619 RMS 0.002033882 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.32D-02 DEPred=-1.36D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8146D-01 Trust test= 9.71D-01 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.01347 0.01600 0.01724 0.01963 Eigenvalues --- 0.02632 0.02851 0.02866 0.03766 0.03997 Eigenvalues --- 0.04449 0.05463 0.05885 0.09435 0.09511 Eigenvalues --- 0.09656 0.12203 0.15883 0.15950 0.15997 Eigenvalues --- 0.15999 0.16113 0.20884 0.21920 0.22750 Eigenvalues --- 0.24796 0.28530 0.30620 0.31316 0.31955 Eigenvalues --- 0.31993 0.31998 0.32117 0.33056 0.33242 Eigenvalues --- 0.33282 0.44325 0.44394 0.48788 0.49996 Eigenvalues --- 0.53999 0.58047 RFO step: Lambda=-1.69920698D-03 EMin= 6.14735692D-03 Quartic linear search produced a step of 0.12689. Iteration 1 RMS(Cart)= 0.03092155 RMS(Int)= 0.00061107 Iteration 2 RMS(Cart)= 0.00073244 RMS(Int)= 0.00012800 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86233 0.00080 0.00125 0.00103 0.00231 2.86464 R2 2.92309 -0.00210 0.00346 -0.01293 -0.00952 2.91357 R3 2.07827 -0.00069 -0.00384 -0.00021 -0.00405 2.07423 R4 2.08455 -0.00087 -0.00303 -0.00131 -0.00434 2.08021 R5 2.57207 -0.00601 0.00429 -0.01358 -0.00920 2.56287 R6 2.63288 -0.00194 0.00339 -0.00652 -0.00312 2.62975 R7 2.71150 0.01270 0.02240 0.01256 0.03501 2.74651 R8 2.06415 -0.00211 -0.00275 -0.00551 -0.00825 2.05590 R9 2.55349 -0.00522 0.00248 -0.01114 -0.00869 2.54480 R10 2.06023 -0.00117 -0.00328 -0.00205 -0.00532 2.05491 R11 2.85519 0.00036 0.00175 -0.00140 0.00027 2.85546 R12 2.05742 -0.00146 -0.00369 -0.00277 -0.00646 2.05096 R13 2.08847 -0.00089 -0.00256 -0.00164 -0.00420 2.08427 R14 2.07331 -0.00029 -0.00448 0.00155 -0.00294 2.07037 R15 1.91560 -0.00086 -0.00147 -0.00127 -0.00273 1.91287 R16 1.91488 0.00003 -0.00154 0.00103 -0.00052 1.91437 A1 1.98272 -0.00001 0.00290 -0.01117 -0.00857 1.97415 A2 1.91513 0.00077 -0.00171 0.01518 0.01351 1.92864 A3 1.87349 0.00020 0.00123 0.00400 0.00534 1.87882 A4 1.91803 -0.00081 0.00126 -0.00581 -0.00441 1.91362 A5 1.91617 0.00016 -0.00122 0.00378 0.00261 1.91877 A6 1.85341 -0.00030 -0.00281 -0.00541 -0.00829 1.84512 A7 2.08421 0.00281 -0.00270 0.00892 0.00586 2.09007 A8 2.03049 -0.00285 -0.00399 -0.01008 -0.01429 2.01620 A9 2.16120 -0.00002 0.00634 -0.00340 0.00265 2.16385 A10 2.12378 -0.00345 -0.00208 -0.01490 -0.01706 2.10672 A11 2.06574 0.00398 -0.00093 0.02382 0.02288 2.08862 A12 2.09304 -0.00054 0.00299 -0.00939 -0.00641 2.08663 A13 2.13693 -0.00079 0.00132 -0.00372 -0.00259 2.13434 A14 2.07891 -0.00253 -0.00026 -0.01855 -0.01873 2.06018 A15 2.06669 0.00333 -0.00103 0.02249 0.02155 2.08824 A16 2.09162 0.00162 -0.00458 0.00518 0.00024 2.09186 A17 2.11619 -0.00088 0.00317 -0.00258 0.00070 2.11690 A18 2.06932 -0.00070 0.00150 -0.00086 0.00075 2.07006 A19 1.97461 -0.00051 0.00400 -0.01378 -0.01018 1.96443 A20 1.91089 0.00003 -0.00229 0.00057 -0.00171 1.90918 A21 1.90442 -0.00074 -0.00153 -0.00431 -0.00567 1.89875 A22 1.89159 0.00071 0.00287 0.00843 0.01144 1.90303 A23 1.92380 0.00108 -0.00032 0.01881 0.01858 1.94239 A24 1.85465 -0.00057 -0.00304 -0.00950 -0.01276 1.84189 A25 2.01866 -0.00141 0.00153 -0.00884 -0.00732 2.01133 A26 2.00748 0.00081 0.00146 0.00668 0.00813 2.01561 A27 1.94571 0.00062 -0.00036 0.00685 0.00646 1.95218 D1 0.46751 0.00054 0.00093 0.03400 0.03478 0.50229 D2 -2.79858 0.00003 -0.00208 -0.00493 -0.00688 -2.80547 D3 2.62212 0.00005 0.00335 0.02994 0.03307 2.65519 D4 -0.64397 -0.00046 0.00035 -0.00899 -0.00859 -0.65257 D5 -1.65422 0.00020 -0.00018 0.03350 0.03320 -1.62103 D6 1.36287 -0.00031 -0.00318 -0.00543 -0.00847 1.35440 D7 -0.63310 -0.00038 -0.00429 -0.04806 -0.05235 -0.68545 D8 1.47862 0.00020 0.00041 -0.04611 -0.04578 1.43284 D9 -2.78146 -0.00088 -0.00553 -0.05960 -0.06508 -2.84654 D10 -2.78613 -0.00076 -0.00505 -0.05544 -0.06049 -2.84661 D11 -0.67440 -0.00018 -0.00035 -0.05349 -0.05391 -0.72832 D12 1.34869 -0.00126 -0.00629 -0.06698 -0.07321 1.27548 D13 1.46466 -0.00001 -0.00166 -0.04772 -0.04941 1.41525 D14 -2.70680 0.00057 0.00304 -0.04577 -0.04284 -2.74964 D15 -0.68370 -0.00051 -0.00290 -0.05926 -0.06214 -0.74584 D16 -0.07474 0.00034 0.00056 0.00995 0.01045 -0.06429 D17 3.02900 0.00004 -0.00008 -0.00447 -0.00469 3.02431 D18 -3.08196 0.00108 0.00445 0.05237 0.05707 -3.02489 D19 0.02178 0.00078 0.00381 0.03795 0.04192 0.06370 D20 0.54161 0.00088 0.00285 0.06487 0.06763 0.60924 D21 2.85007 0.00120 0.00542 0.07315 0.07850 2.92857 D22 -2.73057 0.00055 -0.00088 0.02497 0.02416 -2.70640 D23 -0.42210 0.00087 0.00169 0.03326 0.03503 -0.38707 D24 -0.15077 -0.00076 -0.00154 -0.03602 -0.03740 -0.18817 D25 3.03049 -0.00098 -0.00245 -0.04325 -0.04551 2.98498 D26 3.02926 -0.00055 -0.00081 -0.02208 -0.02290 3.00636 D27 -0.07267 -0.00077 -0.00172 -0.02931 -0.03101 -0.10368 D28 -0.06165 0.00040 0.00130 0.01321 0.01452 -0.04713 D29 -3.08352 0.00006 0.00034 -0.00383 -0.00356 -3.08708 D30 3.04054 0.00050 0.00222 0.01951 0.02187 3.06241 D31 0.01867 0.00015 0.00127 0.00247 0.00380 0.02247 D32 0.45401 0.00037 0.00059 0.03046 0.03098 0.48499 D33 -1.66859 0.00017 -0.00097 0.03278 0.03179 -1.63680 D34 2.59162 -0.00015 0.00119 0.02904 0.03007 2.62169 D35 -2.80410 0.00068 0.00165 0.04691 0.04857 -2.75553 D36 1.35648 0.00048 0.00009 0.04923 0.04938 1.40586 D37 -0.66649 0.00017 0.00225 0.04549 0.04766 -0.61884 Item Value Threshold Converged? Maximum Force 0.012701 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.102911 0.001800 NO RMS Displacement 0.031032 0.001200 NO Predicted change in Energy=-8.110269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017046 -0.001363 0.035730 2 6 0 -0.015191 -0.046175 1.550625 3 6 0 1.147491 -0.046387 2.248825 4 6 0 2.426764 -0.084389 1.560088 5 6 0 2.526129 -0.333216 0.240360 6 6 0 1.284197 -0.645008 -0.561912 7 1 0 1.151715 -1.738945 -0.609222 8 1 0 1.389678 -0.317009 -1.601921 9 1 0 3.492495 -0.407359 -0.248071 10 1 0 3.328744 0.066427 2.148435 11 1 0 1.124206 0.032199 3.333668 12 7 0 -1.269618 0.122995 2.128864 13 1 0 -2.041811 -0.274237 1.608702 14 1 0 -1.327635 -0.096259 3.116190 15 1 0 -0.874962 -0.485497 -0.382281 16 1 0 -0.046682 1.054686 -0.268349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515901 0.000000 3 C 2.485503 1.356213 0.000000 4 C 2.852595 2.442272 1.453390 0.000000 5 C 2.539192 2.873586 2.452926 1.346652 0.000000 6 C 1.541793 2.551436 2.877026 2.474397 1.511043 7 H 2.173161 2.981959 3.321626 3.011513 2.141700 8 H 2.160011 3.462015 3.867833 3.335860 2.164667 9 H 3.510572 3.958487 3.444392 2.123566 1.085323 10 H 3.928799 3.398817 2.186474 1.087412 2.108235 11 H 3.478984 2.117454 1.087935 2.203596 3.415768 12 N 2.460119 1.391606 2.426004 3.745631 4.264068 13 H 2.605301 2.040238 3.260877 4.472870 4.768848 14 H 3.362500 2.043529 2.623177 4.064124 4.814358 15 H 1.097633 2.160633 3.347514 3.851634 3.460967 16 H 1.100802 2.126395 2.995760 3.280032 2.967223 6 7 8 9 10 6 C 0.000000 7 H 1.102946 0.000000 8 H 1.095594 1.750423 0.000000 9 H 2.243112 2.717131 2.502581 0.000000 10 H 3.468760 3.950126 4.239360 2.448373 0.000000 11 H 3.957240 4.322509 4.955044 4.316348 2.503185 12 N 3.788414 4.102047 4.602631 5.348721 4.598751 13 H 3.988905 4.154896 4.699472 5.838995 5.408347 14 H 4.544362 4.767000 5.449136 5.886314 4.758664 15 H 2.172482 2.393754 2.577693 4.370217 4.937640 16 H 2.178618 3.058877 2.392298 3.829329 4.267435 11 12 13 14 15 11 H 0.000000 12 N 2.681453 0.000000 13 H 3.618435 1.012247 0.000000 14 H 2.464817 1.013039 1.677570 0.000000 15 H 4.251230 2.613784 2.317365 3.549044 0.000000 16 H 3.923135 2.847851 3.044651 3.797449 1.752482 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241887 -1.208517 0.256471 2 6 0 0.981928 0.087444 -0.009573 3 6 0 0.296940 1.257203 -0.051612 4 6 0 -1.150687 1.274556 0.076512 5 6 0 -1.890725 0.150540 0.027507 6 6 0 -1.221642 -1.180047 -0.227674 7 1 0 -1.254057 -1.397589 -1.308467 8 1 0 -1.768329 -1.998875 0.252930 9 1 0 -2.974417 0.186651 0.074772 10 1 0 -1.642626 2.238096 0.186290 11 1 0 0.839791 2.196526 -0.132786 12 7 0 2.370630 -0.000415 0.009234 13 1 0 2.753172 -0.867139 -0.347270 14 1 0 2.863426 0.806791 -0.353834 15 1 0 0.767434 -2.053443 -0.206884 16 1 0 0.274988 -1.395195 1.340824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9531301 2.4313709 1.6904712 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.4237331586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.27D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 0.000690 -0.000305 Ang= 0.10 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.776262930 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587345 -0.000346635 0.000198391 2 6 0.002375612 0.002370259 0.000178801 3 6 -0.005033179 -0.000605645 0.000419176 4 6 0.003266386 -0.001121553 -0.003734608 5 6 -0.002335988 -0.000270807 0.001550324 6 6 -0.000387204 0.000398726 0.000484891 7 1 -0.000101032 -0.000695468 0.000832275 8 1 0.000604007 0.000091021 -0.000784476 9 1 0.000991416 0.000641860 -0.000416106 10 1 0.000043265 0.000739139 0.000932229 11 1 0.000986153 -0.000797739 0.000364139 12 7 -0.000464799 -0.000282462 -0.001092946 13 1 -0.000457333 -0.000937539 0.000232490 14 1 0.000171516 0.000542928 0.000458744 15 1 -0.000623363 -0.000430069 -0.000185725 16 1 0.000377197 0.000703985 0.000562400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033179 RMS 0.001320171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672980 RMS 0.000586504 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-03 DEPred=-8.11D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 8.4853D-01 7.9928D-01 Trust test= 1.38D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01277 0.01577 0.01721 0.01886 Eigenvalues --- 0.02586 0.02777 0.02866 0.03788 0.04059 Eigenvalues --- 0.04404 0.05484 0.06055 0.09374 0.09444 Eigenvalues --- 0.09706 0.12158 0.15391 0.15924 0.15995 Eigenvalues --- 0.16018 0.16166 0.20681 0.21905 0.23175 Eigenvalues --- 0.24507 0.28555 0.30602 0.31304 0.31992 Eigenvalues --- 0.31997 0.32012 0.32367 0.33215 0.33259 Eigenvalues --- 0.34127 0.44384 0.44466 0.46989 0.49684 Eigenvalues --- 0.53925 0.58305 RFO step: Lambda=-4.00488161D-04 EMin= 5.14205437D-03 Quartic linear search produced a step of 0.32574. Iteration 1 RMS(Cart)= 0.02735589 RMS(Int)= 0.00041437 Iteration 2 RMS(Cart)= 0.00048511 RMS(Int)= 0.00011639 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86464 -0.00061 0.00075 -0.00258 -0.00182 2.86282 R2 2.91357 -0.00023 -0.00310 -0.00023 -0.00340 2.91017 R3 2.07423 0.00077 -0.00132 0.00269 0.00137 2.07559 R4 2.08021 0.00050 -0.00141 0.00182 0.00040 2.08062 R5 2.56287 -0.00160 -0.00300 -0.00131 -0.00425 2.55862 R6 2.62975 0.00043 -0.00102 0.00219 0.00117 2.63093 R7 2.74651 0.00267 0.01140 0.00745 0.01890 2.76540 R8 2.05590 0.00028 -0.00269 0.00140 -0.00129 2.05461 R9 2.54480 -0.00173 -0.00283 -0.00236 -0.00519 2.53961 R10 2.05491 0.00064 -0.00173 0.00236 0.00062 2.05553 R11 2.85546 -0.00062 0.00009 -0.00286 -0.00281 2.85264 R12 2.05096 0.00103 -0.00210 0.00389 0.00179 2.05275 R13 2.08427 0.00067 -0.00137 0.00260 0.00123 2.08550 R14 2.07037 0.00083 -0.00096 0.00267 0.00171 2.07209 R15 1.91287 0.00059 -0.00089 0.00173 0.00084 1.91371 R16 1.91437 0.00032 -0.00017 0.00066 0.00049 1.91486 A1 1.97415 0.00021 -0.00279 -0.00314 -0.00627 1.96788 A2 1.92864 -0.00018 0.00440 -0.00155 0.00293 1.93157 A3 1.87882 -0.00035 0.00174 -0.00546 -0.00359 1.87524 A4 1.91362 -0.00004 -0.00144 0.00301 0.00176 1.91539 A5 1.91877 0.00011 0.00085 0.00166 0.00250 1.92127 A6 1.84512 0.00026 -0.00270 0.00598 0.00322 1.84834 A7 2.09007 0.00010 0.00191 -0.00160 0.00000 2.09007 A8 2.01620 -0.00051 -0.00465 0.00007 -0.00464 2.01156 A9 2.16385 0.00048 0.00086 0.00620 0.00704 2.17089 A10 2.10672 -0.00026 -0.00556 -0.00090 -0.00661 2.10011 A11 2.08862 0.00116 0.00745 0.00664 0.01415 2.10277 A12 2.08663 -0.00089 -0.00209 -0.00564 -0.00767 2.07896 A13 2.13434 -0.00031 -0.00084 -0.00261 -0.00370 2.13065 A14 2.06018 -0.00069 -0.00610 -0.00307 -0.00907 2.05111 A15 2.08824 0.00100 0.00702 0.00586 0.01298 2.10121 A16 2.09186 0.00025 0.00008 -0.00350 -0.00375 2.08811 A17 2.11690 -0.00038 0.00023 0.00006 0.00043 2.11732 A18 2.07006 0.00014 0.00024 0.00356 0.00394 2.07400 A19 1.96443 -0.00006 -0.00331 -0.00439 -0.00820 1.95623 A20 1.90918 -0.00007 -0.00056 -0.00159 -0.00205 1.90713 A21 1.89875 0.00037 -0.00185 0.00739 0.00574 1.90449 A22 1.90303 -0.00001 0.00373 -0.00285 0.00102 1.90405 A23 1.94239 -0.00041 0.00605 -0.00386 0.00231 1.94470 A24 1.84189 0.00020 -0.00416 0.00597 0.00170 1.84359 A25 2.01133 0.00022 -0.00239 0.00268 0.00030 2.01163 A26 2.01561 -0.00015 0.00265 -0.00209 0.00055 2.01616 A27 1.95218 -0.00011 0.00211 -0.00226 -0.00015 1.95203 D1 0.50229 -0.00015 0.01133 0.00047 0.01166 0.51396 D2 -2.80547 0.00032 -0.00224 0.03056 0.02821 -2.77726 D3 2.65519 -0.00019 0.01077 0.00095 0.01161 2.66680 D4 -0.65257 0.00028 -0.00280 0.03103 0.02815 -0.62441 D5 -1.62103 -0.00017 0.01081 0.00419 0.01496 -1.60607 D6 1.35440 0.00030 -0.00276 0.03428 0.03151 1.38591 D7 -0.68545 -0.00019 -0.01705 -0.02619 -0.04327 -0.72872 D8 1.43284 -0.00029 -0.01491 -0.03386 -0.04881 1.38404 D9 -2.84654 0.00010 -0.02120 -0.02359 -0.04475 -2.89129 D10 -2.84661 -0.00008 -0.01970 -0.02420 -0.04392 -2.89053 D11 -0.72832 -0.00018 -0.01756 -0.03186 -0.04945 -0.77777 D12 1.27548 0.00022 -0.02385 -0.02160 -0.04540 1.23008 D13 1.41525 -0.00043 -0.01610 -0.03410 -0.05028 1.36497 D14 -2.74964 -0.00053 -0.01396 -0.04176 -0.05581 -2.80545 D15 -0.74584 -0.00013 -0.02024 -0.03150 -0.05176 -0.79760 D16 -0.06429 0.00035 0.00340 0.02072 0.02408 -0.04021 D17 3.02431 0.00042 -0.00153 0.02261 0.02106 3.04537 D18 -3.02489 -0.00006 0.01859 -0.01135 0.00718 -3.01771 D19 0.06370 0.00001 0.01366 -0.00946 0.00417 0.06787 D20 0.60924 0.00049 0.02203 0.02441 0.04639 0.65563 D21 2.92857 0.00039 0.02557 0.02156 0.04708 2.97565 D22 -2.70640 0.00093 0.00787 0.05506 0.06298 -2.64342 D23 -0.38707 0.00084 0.01141 0.05220 0.06367 -0.32340 D24 -0.18817 -0.00029 -0.01218 -0.01643 -0.02852 -0.21669 D25 2.98498 -0.00043 -0.01483 -0.02326 -0.03792 2.94706 D26 3.00636 -0.00043 -0.00746 -0.01869 -0.02621 2.98015 D27 -0.10368 -0.00057 -0.01010 -0.02552 -0.03561 -0.13928 D28 -0.04713 -0.00005 0.00473 -0.01140 -0.00664 -0.05377 D29 -3.08708 -0.00017 -0.00116 -0.01306 -0.01425 -3.10133 D30 3.06241 0.00006 0.00712 -0.00462 0.00262 3.06504 D31 0.02247 -0.00005 0.00124 -0.00628 -0.00499 0.01748 D32 0.48499 0.00016 0.01009 0.03101 0.04103 0.52602 D33 -1.63680 0.00029 0.01036 0.03793 0.04828 -1.58852 D34 2.62169 0.00029 0.00979 0.03460 0.04426 2.66594 D35 -2.75553 0.00024 0.01582 0.03244 0.04826 -2.70727 D36 1.40586 0.00038 0.01609 0.03935 0.05552 1.46138 D37 -0.61884 0.00037 0.01552 0.03603 0.05149 -0.56735 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.090254 0.001800 NO RMS Displacement 0.027426 0.001200 NO Predicted change in Energy=-2.783492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024158 0.014397 0.034833 2 6 0 -0.014911 -0.042549 1.548196 3 6 0 1.142841 -0.063408 2.249904 4 6 0 2.429290 -0.082005 1.552614 5 6 0 2.522946 -0.324290 0.234052 6 6 0 1.279077 -0.656282 -0.554190 7 1 0 1.137690 -1.750762 -0.561461 8 1 0 1.381866 -0.364690 -1.606199 9 1 0 3.487061 -0.371763 -0.264154 10 1 0 3.325012 0.088206 2.145820 11 1 0 1.130432 -0.014115 3.335967 12 7 0 -1.275786 0.118024 2.116268 13 1 0 -2.037167 -0.314516 1.607596 14 1 0 -1.333344 -0.067526 3.110769 15 1 0 -0.877292 -0.443908 -0.393805 16 1 0 -0.009306 1.075648 -0.256480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514938 0.000000 3 C 2.482749 1.353964 0.000000 4 C 2.845630 2.444523 1.463389 0.000000 5 C 2.529494 2.871772 2.456910 1.343905 0.000000 6 C 1.539994 2.543836 2.869321 2.468078 1.509555 7 H 2.170555 2.949090 3.278866 2.987022 2.141635 8 H 2.163345 3.464818 3.875233 3.339926 2.165692 9 H 3.497171 3.956868 3.451222 2.122142 1.086269 10 H 3.918845 3.395488 2.189906 1.087742 2.113839 11 H 3.481686 2.123380 1.087252 2.207258 3.414261 12 N 2.456209 1.392226 2.429101 3.753039 4.262481 13 H 2.613585 2.041326 3.253931 4.472842 4.762494 14 H 3.363169 2.044633 2.621564 4.072526 4.817925 15 H 1.098356 2.162443 3.348868 3.853960 3.459788 16 H 1.101015 2.123029 2.984434 3.249573 2.934748 6 7 8 9 10 6 C 0.000000 7 H 1.103599 0.000000 8 H 1.096501 1.752797 0.000000 9 H 2.245053 2.740360 2.496593 0.000000 10 H 3.468453 3.936439 4.249538 2.458822 0.000000 11 H 3.945604 4.266842 4.960960 4.317694 2.498620 12 N 3.776006 4.060475 4.599226 5.347056 4.600989 13 H 3.973361 4.104550 4.692630 5.832994 5.404149 14 H 4.539086 4.735458 5.450729 5.892280 4.759796 15 H 2.172730 2.407515 2.565144 4.366874 4.938846 16 H 2.179023 3.065486 2.414885 3.784129 4.226554 11 12 13 14 15 11 H 0.000000 12 N 2.700927 0.000000 13 H 3.620937 1.012689 0.000000 14 H 2.474623 1.013298 1.678064 0.000000 15 H 4.257567 2.602890 2.316821 3.554108 0.000000 16 H 3.923297 2.854986 3.085377 3.794507 1.755365 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241051 -1.201428 0.270744 2 6 0 0.980864 0.091873 -0.003275 3 6 0 0.295385 1.257828 -0.065641 4 6 0 -1.160689 1.267665 0.080162 5 6 0 -1.890271 0.140012 0.033364 6 6 0 -1.209809 -1.178399 -0.245062 7 1 0 -1.212547 -1.363393 -1.333042 8 1 0 -1.761944 -2.015571 0.198338 9 1 0 -2.973815 0.165215 0.106011 10 1 0 -1.646401 2.232383 0.208944 11 1 0 0.822770 2.202597 -0.172379 12 7 0 2.369724 -0.003831 0.010977 13 1 0 2.748135 -0.856823 -0.382406 14 1 0 2.867139 0.815743 -0.317124 15 1 0 0.776810 -2.054718 -0.166571 16 1 0 0.252604 -1.363925 1.359640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9660030 2.4315422 1.6957166 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.5612588138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.30D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000219 0.000858 -0.001482 Ang= -0.20 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.776593027 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470680 -0.000188806 -0.000374538 2 6 -0.000483655 0.000175164 0.000201410 3 6 0.001965580 -0.000314751 -0.002303098 4 6 -0.002080479 0.000138200 0.002134378 5 6 -0.000137145 -0.000747213 -0.000346930 6 6 -0.000884263 0.000497324 -0.000634735 7 1 -0.000088699 -0.000317873 0.000719106 8 1 0.000389647 0.000168210 -0.000056197 9 1 0.000454168 0.000354858 -0.000136110 10 1 0.000384634 0.000378375 0.000004389 11 1 0.000020895 -0.000359226 0.000609545 12 7 -0.000083771 0.000321905 -0.000393285 13 1 -0.000258796 -0.000498927 0.000230491 14 1 0.000252634 0.000092507 0.000245743 15 1 -0.000238231 -0.000118189 0.000219102 16 1 0.000316801 0.000418441 -0.000119269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303098 RMS 0.000709017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236106 RMS 0.000360369 Search for a local minimum. Step number 4 out of a maximum of 90 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 2 3 4 DE= -3.30D-04 DEPred=-2.78D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.3442D+00 7.1870D-01 Trust test= 1.19D+00 RLast= 2.40D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00413 0.01203 0.01512 0.01672 0.01887 Eigenvalues --- 0.02568 0.02762 0.02866 0.03837 0.04118 Eigenvalues --- 0.04406 0.05502 0.06081 0.09291 0.09401 Eigenvalues --- 0.09642 0.12132 0.15735 0.15944 0.15997 Eigenvalues --- 0.16025 0.16493 0.20723 0.21832 0.23921 Eigenvalues --- 0.24858 0.28516 0.30601 0.31480 0.31992 Eigenvalues --- 0.32003 0.32050 0.32382 0.33248 0.33328 Eigenvalues --- 0.33984 0.44384 0.44444 0.49649 0.53428 Eigenvalues --- 0.54508 0.58676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.29454759D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27983 -0.27983 Iteration 1 RMS(Cart)= 0.01497770 RMS(Int)= 0.00012887 Iteration 2 RMS(Cart)= 0.00013870 RMS(Int)= 0.00004254 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86282 0.00013 -0.00051 0.00117 0.00065 2.86347 R2 2.91017 -0.00033 -0.00095 -0.00161 -0.00259 2.90758 R3 2.07559 0.00016 0.00038 -0.00015 0.00023 2.07582 R4 2.08062 0.00043 0.00011 0.00105 0.00117 2.08178 R5 2.55862 0.00016 -0.00119 0.00036 -0.00081 2.55781 R6 2.63093 0.00011 0.00033 -0.00005 0.00028 2.63120 R7 2.76540 -0.00224 0.00529 -0.00399 0.00132 2.76673 R8 2.05461 0.00059 -0.00036 0.00155 0.00119 2.05579 R9 2.53961 0.00064 -0.00145 0.00156 0.00012 2.53973 R10 2.05553 0.00038 0.00017 0.00068 0.00085 2.05639 R11 2.85264 0.00030 -0.00079 0.00187 0.00107 2.85372 R12 2.05275 0.00045 0.00050 0.00064 0.00114 2.05389 R13 2.08550 0.00033 0.00035 0.00056 0.00091 2.08641 R14 2.07209 0.00013 0.00048 -0.00023 0.00025 2.07233 R15 1.91371 0.00029 0.00023 0.00036 0.00059 1.91430 R16 1.91486 0.00021 0.00014 0.00039 0.00052 1.91538 A1 1.96788 -0.00024 -0.00176 -0.00326 -0.00516 1.96272 A2 1.93157 -0.00014 0.00082 -0.00178 -0.00092 1.93065 A3 1.87524 0.00018 -0.00100 0.00315 0.00219 1.87743 A4 1.91539 0.00024 0.00049 0.00211 0.00266 1.91805 A5 1.92127 -0.00011 0.00070 -0.00151 -0.00080 1.92047 A6 1.84834 0.00009 0.00090 0.00157 0.00245 1.85079 A7 2.09007 -0.00023 0.00000 -0.00186 -0.00198 2.08809 A8 2.01156 0.00064 -0.00130 0.00305 0.00179 2.01334 A9 2.17089 -0.00041 0.00197 -0.00188 0.00014 2.17103 A10 2.10011 0.00068 -0.00185 0.00162 -0.00031 2.09980 A11 2.10277 -0.00031 0.00396 -0.00122 0.00278 2.10555 A12 2.07896 -0.00037 -0.00215 -0.00046 -0.00257 2.07640 A13 2.13065 -0.00019 -0.00103 -0.00206 -0.00319 2.12746 A14 2.05111 0.00028 -0.00254 0.00249 -0.00001 2.05110 A15 2.10121 -0.00008 0.00363 -0.00041 0.00326 2.10447 A16 2.08811 -0.00009 -0.00105 -0.00089 -0.00207 2.08604 A17 2.11732 -0.00015 0.00012 -0.00018 -0.00003 2.11729 A18 2.07400 0.00024 0.00110 0.00186 0.00300 2.07700 A19 1.95623 -0.00001 -0.00229 -0.00165 -0.00413 1.95210 A20 1.90713 -0.00011 -0.00057 -0.00272 -0.00328 1.90385 A21 1.90449 0.00019 0.00161 0.00287 0.00454 1.90903 A22 1.90405 -0.00013 0.00028 -0.00203 -0.00172 1.90233 A23 1.94470 -0.00019 0.00065 -0.00034 0.00037 1.94507 A24 1.84359 0.00026 0.00048 0.00413 0.00459 1.84818 A25 2.01163 0.00029 0.00008 0.00062 0.00070 2.01233 A26 2.01616 -0.00046 0.00015 -0.00388 -0.00373 2.01243 A27 1.95203 -0.00003 -0.00004 -0.00119 -0.00123 1.95079 D1 0.51396 0.00003 0.00326 0.00847 0.01169 0.52565 D2 -2.77726 0.00003 0.00789 0.00352 0.01137 -2.76589 D3 2.66680 0.00007 0.00325 0.00752 0.01074 2.67754 D4 -0.62441 0.00006 0.00788 0.00256 0.01041 -0.61400 D5 -1.60607 0.00020 0.00419 0.01024 0.01442 -1.59165 D6 1.38591 0.00019 0.00882 0.00528 0.01409 1.40000 D7 -0.72872 -0.00001 -0.01211 -0.01124 -0.02336 -0.75208 D8 1.38404 -0.00026 -0.01366 -0.01674 -0.03041 1.35363 D9 -2.89129 0.00010 -0.01252 -0.01174 -0.02424 -2.91554 D10 -2.89053 0.00016 -0.01229 -0.00818 -0.02047 -2.91100 D11 -0.77777 -0.00008 -0.01384 -0.01368 -0.02752 -0.80529 D12 1.23008 0.00028 -0.01270 -0.00867 -0.02136 1.20873 D13 1.36497 -0.00002 -0.01407 -0.01044 -0.02454 1.34044 D14 -2.80545 -0.00026 -0.01562 -0.01594 -0.03158 -2.83704 D15 -0.79760 0.00009 -0.01448 -0.01093 -0.02542 -0.82302 D16 -0.04021 0.00016 0.00674 0.00205 0.00878 -0.03143 D17 3.04537 0.00017 0.00589 0.00076 0.00667 3.05204 D18 -3.01771 0.00007 0.00201 0.00705 0.00902 -3.00870 D19 0.06787 0.00008 0.00117 0.00576 0.00690 0.07477 D20 0.65563 0.00041 0.01298 0.02017 0.03315 0.68877 D21 2.97565 0.00017 0.01317 0.01478 0.02795 3.00360 D22 -2.64342 0.00043 0.01762 0.01498 0.03261 -2.61082 D23 -0.32340 0.00019 0.01782 0.00959 0.02741 -0.29599 D24 -0.21669 -0.00024 -0.00798 -0.01022 -0.01818 -0.23487 D25 2.94706 -0.00021 -0.01061 -0.01085 -0.02143 2.92563 D26 2.98015 -0.00025 -0.00733 -0.00892 -0.01627 2.96388 D27 -0.13928 -0.00022 -0.00996 -0.00956 -0.01952 -0.15880 D28 -0.05377 0.00017 -0.00186 0.00660 0.00474 -0.04904 D29 -3.10133 0.00006 -0.00399 -0.00338 -0.00738 -3.10871 D30 3.06504 0.00014 0.00073 0.00728 0.00804 3.07308 D31 0.01748 0.00003 -0.00140 -0.00270 -0.00408 0.01340 D32 0.52602 0.00003 0.01148 0.00446 0.01592 0.54194 D33 -1.58852 0.00027 0.01351 0.01035 0.02385 -1.56467 D34 2.66594 0.00013 0.01238 0.00674 0.01909 2.68503 D35 -2.70727 0.00012 0.01350 0.01409 0.02759 -2.67968 D36 1.46138 0.00035 0.01554 0.01998 0.03553 1.49691 D37 -0.56735 0.00022 0.01441 0.01637 0.03077 -0.53658 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049535 0.001800 NO RMS Displacement 0.014994 0.001200 NO Predicted change in Energy=-5.751745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027851 0.023516 0.031226 2 6 0 -0.016371 -0.044569 1.544333 3 6 0 1.140025 -0.073706 2.247149 4 6 0 2.427922 -0.079456 1.550843 5 6 0 2.521224 -0.322598 0.232349 6 6 0 1.275974 -0.661878 -0.551687 7 1 0 1.127881 -1.755857 -0.535248 8 1 0 1.380854 -0.388888 -1.608605 9 1 0 3.484850 -0.354438 -0.269347 10 1 0 3.321281 0.103977 2.144496 11 1 0 1.129034 -0.038789 3.334412 12 7 0 -1.277755 0.115416 2.111798 13 1 0 -2.036335 -0.336252 1.615083 14 1 0 -1.328432 -0.053877 3.109849 15 1 0 -0.878885 -0.419535 -0.402586 16 1 0 0.013452 1.087397 -0.254333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515283 0.000000 3 C 2.481269 1.353533 0.000000 4 C 2.842566 2.444551 1.464088 0.000000 5 C 2.525303 2.870190 2.455418 1.343968 0.000000 6 C 1.538624 2.538607 2.863200 2.467151 1.510123 7 H 2.167285 2.926171 3.251386 2.975266 2.141224 8 H 2.165580 3.465806 3.876103 3.342785 2.166553 9 H 3.490563 3.955250 3.451053 2.122688 1.086871 10 H 3.913958 3.394435 2.190888 1.088192 2.116215 11 H 3.482460 2.125176 1.087880 2.206781 3.411970 12 N 2.458014 1.392372 2.428939 3.752957 4.261036 13 H 2.626576 2.042140 3.249261 4.472098 4.762718 14 H 3.365028 2.042653 2.614942 4.067105 4.813737 15 H 1.098479 2.162180 3.349133 3.855711 3.460243 16 H 1.101632 2.125425 2.979050 3.232626 2.917853 6 7 8 9 10 6 C 0.000000 7 H 1.104079 0.000000 8 H 1.096630 1.756330 0.000000 9 H 2.247970 2.754992 2.494313 0.000000 10 H 3.469758 3.930778 4.253698 2.462425 0.000000 11 H 3.938477 4.233509 4.961794 4.317011 2.498446 12 N 3.770925 4.036781 4.600426 5.345373 4.599166 13 H 3.971437 4.080620 4.698097 5.833943 5.401678 14 H 4.534252 4.713485 5.451263 5.888717 4.751490 15 H 2.173564 2.414636 2.561609 4.366253 4.939948 16 H 2.177693 3.066750 2.425543 3.758951 4.202765 11 12 13 14 15 11 H 0.000000 12 N 2.703922 0.000000 13 H 3.614434 1.013003 0.000000 14 H 2.467751 1.013575 1.677852 0.000000 15 H 4.259327 2.601423 2.327577 3.559915 0.000000 16 H 3.923252 2.865403 3.118191 3.797483 1.757580 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237859 -1.200209 0.279501 2 6 0 0.980088 0.090323 -0.002823 3 6 0 0.294493 1.255279 -0.072737 4 6 0 -1.161159 1.266496 0.083806 5 6 0 -1.889474 0.138101 0.033470 6 6 0 -1.205153 -1.177034 -0.253923 7 1 0 -1.189237 -1.342893 -1.345357 8 1 0 -1.763363 -2.020472 0.169886 9 1 0 -2.972610 0.160560 0.120656 10 1 0 -1.644111 2.231180 0.226301 11 1 0 0.818941 2.200949 -0.191666 12 7 0 2.369104 -0.005059 0.012586 13 1 0 2.749797 -0.847275 -0.402045 14 1 0 2.863702 0.823451 -0.297702 15 1 0 0.778808 -2.057909 -0.142851 16 1 0 0.234423 -1.349912 1.370909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9697166 2.4330884 1.6991553 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6503618351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 0.000546 -0.000200 Ang= -0.07 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.776667926 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104348 -0.000026481 -0.000195900 2 6 -0.000637053 0.000282932 -0.000118452 3 6 0.002918977 -0.000059606 -0.001655237 4 6 -0.002428381 0.000066510 0.002254102 5 6 0.000438889 -0.000154193 -0.000601125 6 6 -0.000370360 -0.000103522 -0.000294019 7 1 -0.000026624 -0.000076876 0.000237997 8 1 0.000214028 0.000066823 0.000155739 9 1 0.000037236 0.000145889 -0.000001930 10 1 0.000228481 0.000066712 -0.000278244 11 1 -0.000277665 -0.000181441 0.000228155 12 7 -0.000120878 0.000310127 -0.000097392 13 1 -0.000178822 -0.000284055 0.000116379 14 1 0.000108670 -0.000107900 0.000107892 15 1 -0.000073530 -0.000005345 0.000094994 16 1 0.000062686 0.000060426 0.000047040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918977 RMS 0.000712546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359475 RMS 0.000318855 Search for a local minimum. Step number 5 out of a maximum of 90 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 3 4 5 DE= -7.49D-05 DEPred=-5.75D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.3442D+00 3.8810D-01 Trust test= 1.30D+00 RLast= 1.29D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00351 0.01175 0.01496 0.01669 0.01877 Eigenvalues --- 0.02572 0.02750 0.02871 0.03874 0.04145 Eigenvalues --- 0.04419 0.05508 0.06032 0.09247 0.09349 Eigenvalues --- 0.09560 0.12110 0.15905 0.15968 0.15992 Eigenvalues --- 0.16057 0.16761 0.20625 0.21790 0.23590 Eigenvalues --- 0.24691 0.28651 0.30597 0.31346 0.31993 Eigenvalues --- 0.32006 0.32027 0.32458 0.33246 0.33299 Eigenvalues --- 0.34100 0.44379 0.44408 0.49632 0.52969 Eigenvalues --- 0.53899 0.59360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.36907764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63531 -0.77428 0.13898 Iteration 1 RMS(Cart)= 0.00795780 RMS(Int)= 0.00003785 Iteration 2 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86347 -0.00004 0.00067 -0.00055 0.00012 2.86359 R2 2.90758 0.00002 -0.00117 0.00065 -0.00052 2.90706 R3 2.07582 0.00002 -0.00004 0.00006 0.00001 2.07584 R4 2.08178 0.00005 0.00068 -0.00051 0.00017 2.08196 R5 2.55781 0.00058 0.00007 0.00086 0.00093 2.55874 R6 2.63120 0.00022 0.00001 0.00055 0.00056 2.63177 R7 2.76673 -0.00236 -0.00179 -0.00307 -0.00485 2.76187 R8 2.05579 0.00022 0.00093 -0.00014 0.00079 2.05659 R9 2.53973 0.00062 0.00080 0.00030 0.00110 2.54083 R10 2.05639 0.00005 0.00045 -0.00036 0.00009 2.05648 R11 2.85372 0.00018 0.00107 0.00001 0.00108 2.85480 R12 2.05389 0.00003 0.00047 -0.00047 0.00001 2.05389 R13 2.08641 0.00009 0.00041 -0.00004 0.00036 2.08677 R14 2.07233 -0.00011 -0.00008 -0.00052 -0.00061 2.07172 R15 1.91430 0.00020 0.00026 0.00041 0.00067 1.91497 R16 1.91538 0.00012 0.00026 0.00021 0.00047 1.91585 A1 1.96272 -0.00023 -0.00241 -0.00107 -0.00347 1.95925 A2 1.93065 0.00002 -0.00099 0.00082 -0.00016 1.93049 A3 1.87743 0.00003 0.00189 -0.00157 0.00031 1.87774 A4 1.91805 0.00013 0.00145 0.00044 0.00187 1.91991 A5 1.92047 0.00007 -0.00086 0.00133 0.00049 1.92096 A6 1.85079 0.00000 0.00111 0.00009 0.00120 1.85199 A7 2.08809 -0.00021 -0.00126 -0.00017 -0.00143 2.08667 A8 2.01334 0.00042 0.00178 0.00081 0.00260 2.01594 A9 2.17103 -0.00020 -0.00089 0.00040 -0.00049 2.17054 A10 2.09980 0.00052 0.00072 0.00083 0.00155 2.10135 A11 2.10555 -0.00054 -0.00020 -0.00215 -0.00236 2.10319 A12 2.07640 0.00002 -0.00056 0.00145 0.00088 2.07728 A13 2.12746 0.00003 -0.00151 -0.00011 -0.00161 2.12585 A14 2.05110 0.00035 0.00125 0.00184 0.00309 2.05419 A15 2.10447 -0.00038 0.00027 -0.00171 -0.00145 2.10302 A16 2.08604 -0.00015 -0.00079 -0.00111 -0.00190 2.08414 A17 2.11729 0.00002 -0.00008 0.00051 0.00042 2.11771 A18 2.07700 0.00013 0.00136 0.00038 0.00173 2.07872 A19 1.95210 -0.00002 -0.00148 -0.00053 -0.00199 1.95011 A20 1.90385 -0.00001 -0.00180 0.00072 -0.00109 1.90277 A21 1.90903 0.00009 0.00209 0.00035 0.00242 1.91145 A22 1.90233 -0.00004 -0.00123 0.00075 -0.00051 1.90182 A23 1.94507 -0.00012 -0.00009 -0.00144 -0.00153 1.94354 A24 1.84818 0.00010 0.00268 0.00025 0.00293 1.85111 A25 2.01233 0.00016 0.00040 -0.00055 -0.00016 2.01217 A26 2.01243 -0.00029 -0.00245 -0.00177 -0.00423 2.00819 A27 1.95079 -0.00006 -0.00076 -0.00164 -0.00242 1.94837 D1 0.52565 0.00000 0.00581 -0.00212 0.00370 0.52935 D2 -2.76589 0.00004 0.00330 0.00517 0.00849 -2.75740 D3 2.67754 0.00002 0.00521 -0.00171 0.00351 2.68105 D4 -0.61400 0.00006 0.00270 0.00558 0.00830 -0.60570 D5 -1.59165 0.00004 0.00708 -0.00205 0.00504 -1.58661 D6 1.40000 0.00009 0.00458 0.00523 0.00982 1.40983 D7 -0.75208 0.00002 -0.00882 -0.00293 -0.01174 -0.76382 D8 1.35363 -0.00005 -0.01253 -0.00185 -0.01438 1.33925 D9 -2.91554 0.00012 -0.00918 -0.00096 -0.01014 -2.92568 D10 -2.91100 0.00006 -0.00690 -0.00356 -0.01045 -2.92145 D11 -0.80529 -0.00001 -0.01061 -0.00248 -0.01308 -0.81837 D12 1.20873 0.00016 -0.00726 -0.00159 -0.00885 1.19988 D13 1.34044 -0.00006 -0.00860 -0.00471 -0.01330 1.32714 D14 -2.83704 -0.00012 -0.01231 -0.00363 -0.01593 -2.85297 D15 -0.82302 0.00005 -0.00896 -0.00274 -0.01170 -0.83471 D16 -0.03143 0.00007 0.00224 0.00388 0.00613 -0.02530 D17 3.05204 0.00012 0.00131 0.00629 0.00759 3.05963 D18 -3.00870 -0.00004 0.00473 -0.00413 0.00062 -3.00807 D19 0.07477 0.00002 0.00381 -0.00173 0.00209 0.07686 D20 0.68877 0.00018 0.01461 0.00105 0.01566 0.70443 D21 3.00360 -0.00005 0.01121 -0.00399 0.00724 3.01084 D22 -2.61082 0.00023 0.01196 0.00867 0.02063 -2.59019 D23 -0.29599 0.00000 0.00857 0.00364 0.01221 -0.28378 D24 -0.23487 -0.00008 -0.00759 -0.00054 -0.00813 -0.24300 D25 2.92563 -0.00006 -0.00834 -0.00161 -0.00997 2.91566 D26 2.96388 -0.00012 -0.00669 -0.00278 -0.00946 2.95442 D27 -0.15880 -0.00009 -0.00745 -0.00386 -0.01131 -0.17011 D28 -0.04904 0.00002 0.00393 -0.00493 -0.00100 -0.05004 D29 -3.10871 0.00003 -0.00271 -0.00190 -0.00461 -3.11331 D30 3.07308 0.00000 0.00474 -0.00378 0.00094 3.07402 D31 0.01340 0.00001 -0.00190 -0.00076 -0.00266 0.01074 D32 0.54194 0.00008 0.00441 0.00652 0.01093 0.55287 D33 -1.56467 0.00012 0.00844 0.00546 0.01390 -1.55076 D34 2.68503 0.00009 0.00598 0.00553 0.01152 2.69655 D35 -2.67968 0.00006 0.01082 0.00357 0.01440 -2.66528 D36 1.49691 0.00011 0.01486 0.00251 0.01736 1.51427 D37 -0.53658 0.00008 0.01239 0.00259 0.01498 -0.52160 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.028037 0.001800 NO RMS Displacement 0.007963 0.001200 NO Predicted change in Energy=-1.894029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029139 0.029211 0.028196 2 6 0 -0.017391 -0.042043 1.541150 3 6 0 1.139359 -0.076949 2.244070 4 6 0 2.426122 -0.078170 1.551047 5 6 0 2.520252 -0.320991 0.231958 6 6 0 1.274229 -0.665192 -0.549803 7 1 0 1.122707 -1.758624 -0.520412 8 1 0 1.381883 -0.402262 -1.608657 9 1 0 3.483485 -0.345717 -0.270900 10 1 0 3.319679 0.109561 2.143144 11 1 0 1.125673 -0.051365 3.331982 12 7 0 -1.278672 0.115068 2.110378 13 1 0 -2.035304 -0.348358 1.620853 14 1 0 -1.322647 -0.051228 3.109502 15 1 0 -0.880312 -0.406325 -0.407555 16 1 0 0.024366 1.093846 -0.255220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515346 0.000000 3 C 2.480717 1.354026 0.000000 4 C 2.841853 2.443800 1.461520 0.000000 5 C 2.523847 2.869047 2.452553 1.344551 0.000000 6 C 1.538351 2.535484 2.858311 2.466783 1.510694 7 H 2.166383 2.914878 3.235841 2.968797 2.141491 8 H 2.166881 3.465402 3.874036 3.343531 2.165723 9 H 3.487482 3.953717 3.448512 2.123461 1.086874 10 H 3.912431 3.394322 2.190609 1.088240 2.115913 11 H 3.481936 2.124561 1.088298 2.205360 3.409940 12 N 2.460330 1.392671 2.429324 3.751758 4.260332 13 H 2.634586 2.042585 3.246621 4.470145 4.762654 14 H 3.365746 2.040467 2.609810 4.059899 4.808420 15 H 1.098487 2.162125 3.349429 3.856982 3.461228 16 H 1.101724 2.125779 2.976646 3.225625 2.910078 6 7 8 9 10 6 C 0.000000 7 H 1.104273 0.000000 8 H 1.096310 1.758172 0.000000 9 H 2.249592 2.762577 2.491891 0.000000 10 H 3.469304 3.925727 4.253590 2.462056 0.000000 11 H 3.932823 4.213749 4.959706 4.315863 2.500579 12 N 3.768642 4.024723 4.601891 5.344244 4.598471 13 H 3.970534 4.067789 4.702107 5.834018 5.399845 14 H 4.528932 4.698003 5.449654 5.883260 4.744565 15 H 2.174694 2.419408 2.561287 4.366357 4.940863 16 H 2.177878 3.068105 2.431663 3.746745 4.192858 11 12 13 14 15 11 H 0.000000 12 N 2.702016 0.000000 13 H 3.606653 1.013356 0.000000 14 H 2.458408 1.013823 1.676974 0.000000 15 H 4.258416 2.602024 2.334911 3.562505 0.000000 16 H 3.923316 2.872624 3.137172 3.800920 1.758455 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236346 -1.200742 0.284280 2 6 0 0.979588 0.088858 0.000035 3 6 0 0.292491 1.253188 -0.074932 4 6 0 -1.160193 1.266260 0.085010 5 6 0 -1.888847 0.137424 0.033943 6 6 0 -1.202501 -1.175989 -0.259440 7 1 0 -1.176922 -1.331279 -1.352440 8 1 0 -1.764874 -2.021415 0.153945 9 1 0 -2.971443 0.158731 0.127897 10 1 0 -1.644150 2.229735 0.232554 11 1 0 0.818106 2.197583 -0.202364 12 7 0 2.369068 -0.004484 0.012831 13 1 0 2.750749 -0.840128 -0.414848 14 1 0 2.858305 0.828984 -0.293461 15 1 0 0.780223 -2.060067 -0.130970 16 1 0 0.225220 -1.344746 1.376495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9712367 2.4344076 1.7012981 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.7163777412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000228 0.000273 -0.000149 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.776693729 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008303 0.000038474 0.000026520 2 6 -0.000170608 -0.000241228 -0.000120403 3 6 0.001237138 0.000062810 -0.000474302 4 6 -0.001069309 0.000033061 0.000797586 5 6 0.000220811 -0.000067253 -0.000219461 6 6 -0.000014155 0.000007275 -0.000023278 7 1 -0.000014048 0.000045719 0.000021808 8 1 0.000000564 0.000002034 -0.000021495 9 1 -0.000014096 0.000012705 0.000002187 10 1 0.000098869 0.000040275 -0.000111191 11 1 -0.000179538 -0.000018085 0.000036875 12 7 -0.000067420 0.000237147 0.000061063 13 1 -0.000028484 -0.000082684 0.000008455 14 1 -0.000015461 -0.000085642 0.000044326 15 1 0.000008749 0.000015799 0.000028696 16 1 -0.000001314 -0.000000408 -0.000057387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237138 RMS 0.000284819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913068 RMS 0.000121952 Search for a local minimum. Step number 6 out of a maximum of 90 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 3 4 5 6 DE= -2.58D-05 DEPred=-1.89D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.3442D+00 1.9805D-01 Trust test= 1.36D+00 RLast= 6.60D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.01197 0.01508 0.01680 0.01937 Eigenvalues --- 0.02572 0.02735 0.02876 0.03897 0.04153 Eigenvalues --- 0.04336 0.05510 0.06070 0.09225 0.09319 Eigenvalues --- 0.09548 0.12110 0.15075 0.15944 0.15987 Eigenvalues --- 0.16063 0.16166 0.20360 0.21858 0.22812 Eigenvalues --- 0.24577 0.28504 0.30589 0.31157 0.31991 Eigenvalues --- 0.32022 0.32045 0.32390 0.33184 0.33262 Eigenvalues --- 0.34118 0.42473 0.44391 0.44573 0.49665 Eigenvalues --- 0.53911 0.58419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.26407570D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21529 -0.14796 -0.16524 0.09791 Iteration 1 RMS(Cart)= 0.00094994 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86359 -0.00001 0.00025 -0.00027 -0.00003 2.86356 R2 2.90706 0.00000 0.00005 0.00005 0.00011 2.90717 R3 2.07584 -0.00003 -0.00012 0.00006 -0.00006 2.07578 R4 2.08196 0.00002 0.00008 -0.00001 0.00007 2.08203 R5 2.55874 0.00022 0.00056 0.00000 0.00056 2.55930 R6 2.63177 0.00016 0.00003 0.00038 0.00041 2.63217 R7 2.76187 -0.00091 -0.00281 -0.00030 -0.00311 2.75876 R8 2.05659 0.00004 0.00038 -0.00014 0.00024 2.05682 R9 2.54083 0.00026 0.00075 -0.00006 0.00069 2.54152 R10 2.05648 0.00003 0.00002 0.00010 0.00011 2.05659 R11 2.85480 0.00004 0.00058 -0.00028 0.00031 2.85511 R12 2.05389 -0.00001 -0.00010 0.00004 -0.00006 2.05384 R13 2.08677 -0.00004 0.00002 -0.00013 -0.00011 2.08666 R14 2.07172 0.00002 -0.00028 0.00032 0.00004 2.07176 R15 1.91497 0.00005 0.00010 0.00011 0.00022 1.91518 R16 1.91585 0.00006 0.00009 0.00012 0.00021 1.91606 A1 1.95925 -0.00007 -0.00048 -0.00008 -0.00051 1.95875 A2 1.93049 0.00001 -0.00038 0.00017 -0.00023 1.93027 A3 1.87774 0.00005 0.00057 0.00005 0.00060 1.87834 A4 1.91991 0.00003 0.00041 -0.00013 0.00025 1.92016 A5 1.92096 -0.00001 -0.00019 0.00014 -0.00005 1.92091 A6 1.85199 -0.00002 0.00011 -0.00015 -0.00003 1.85196 A7 2.08667 -0.00004 -0.00044 -0.00003 -0.00043 2.08624 A8 2.01594 0.00010 0.00113 -0.00033 0.00080 2.01674 A9 2.17054 -0.00007 -0.00079 0.00024 -0.00056 2.16997 A10 2.10135 0.00012 0.00096 -0.00031 0.00068 2.10203 A11 2.10319 -0.00024 -0.00171 -0.00037 -0.00209 2.10110 A12 2.07728 0.00012 0.00077 0.00069 0.00145 2.07872 A13 2.12585 0.00008 -0.00020 0.00037 0.00020 2.12605 A14 2.05419 0.00011 0.00155 -0.00007 0.00147 2.05566 A15 2.10302 -0.00019 -0.00136 -0.00029 -0.00167 2.10136 A16 2.08414 -0.00007 -0.00018 -0.00022 -0.00036 2.08377 A17 2.11771 0.00004 0.00005 0.00021 0.00023 2.11794 A18 2.07872 0.00003 0.00019 0.00003 0.00020 2.07892 A19 1.95011 -0.00003 0.00010 -0.00020 -0.00004 1.95008 A20 1.90277 -0.00001 -0.00025 -0.00018 -0.00044 1.90232 A21 1.91145 0.00001 0.00026 0.00008 0.00032 1.91177 A22 1.90182 0.00000 -0.00033 0.00018 -0.00016 1.90165 A23 1.94354 0.00003 -0.00053 0.00053 -0.00002 1.94351 A24 1.85111 0.00000 0.00077 -0.00043 0.00035 1.85146 A25 2.01217 -0.00002 -0.00002 -0.00061 -0.00063 2.01153 A26 2.00819 -0.00002 -0.00122 0.00023 -0.00100 2.00720 A27 1.94837 -0.00003 -0.00059 -0.00049 -0.00109 1.94728 D1 0.52935 0.00003 0.00044 0.00081 0.00127 0.53063 D2 -2.75740 -0.00001 -0.00017 -0.00002 -0.00017 -2.75757 D3 2.68105 0.00003 0.00034 0.00071 0.00107 2.68212 D4 -0.60570 -0.00001 -0.00027 -0.00012 -0.00038 -0.60608 D5 -1.58661 0.00004 0.00059 0.00065 0.00125 -1.58536 D6 1.40983 0.00000 -0.00002 -0.00018 -0.00020 1.40963 D7 -0.76382 0.00002 0.00014 -0.00072 -0.00058 -0.76440 D8 1.33925 -0.00001 -0.00036 -0.00074 -0.00110 1.33815 D9 -2.92568 0.00000 0.00057 -0.00131 -0.00075 -2.92643 D10 -2.92145 0.00003 0.00067 -0.00078 -0.00011 -2.92156 D11 -0.81837 0.00001 0.00017 -0.00081 -0.00063 -0.81901 D12 1.19988 0.00001 0.00110 -0.00138 -0.00028 1.19960 D13 1.32714 0.00003 0.00041 -0.00061 -0.00019 1.32695 D14 -2.85297 0.00001 -0.00009 -0.00063 -0.00071 -2.85368 D15 -0.83471 0.00001 0.00084 -0.00121 -0.00037 -0.83508 D16 -0.02530 -0.00001 -0.00045 -0.00051 -0.00095 -0.02625 D17 3.05963 -0.00001 0.00002 -0.00026 -0.00024 3.05939 D18 -3.00807 0.00002 0.00004 0.00045 0.00051 -3.00756 D19 0.07686 0.00003 0.00051 0.00070 0.00122 0.07808 D20 0.70443 0.00006 0.00106 0.00124 0.00231 0.70673 D21 3.01084 -0.00003 -0.00117 0.00009 -0.00108 3.00976 D22 -2.59019 0.00002 0.00047 0.00034 0.00080 -2.58939 D23 -0.28378 -0.00007 -0.00176 -0.00082 -0.00258 -0.28636 D24 -0.24300 -0.00002 -0.00018 0.00004 -0.00015 -0.24315 D25 2.91566 -0.00001 0.00012 -0.00065 -0.00054 2.91512 D26 2.95442 -0.00001 -0.00057 -0.00017 -0.00074 2.95368 D27 -0.17011 -0.00001 -0.00026 -0.00086 -0.00112 -0.17124 D28 -0.05004 0.00003 0.00075 0.00003 0.00078 -0.04926 D29 -3.11331 0.00002 -0.00009 -0.00016 -0.00024 -3.11356 D30 3.07402 0.00003 0.00049 0.00074 0.00121 3.07523 D31 0.01074 0.00002 -0.00036 0.00055 0.00018 0.01093 D32 0.55287 0.00000 -0.00059 0.00029 -0.00029 0.55257 D33 -1.55076 0.00003 -0.00013 0.00052 0.00039 -1.55037 D34 2.69655 0.00001 -0.00057 0.00063 0.00007 2.69663 D35 -2.66528 0.00000 0.00023 0.00048 0.00071 -2.66457 D36 1.51427 0.00003 0.00070 0.00071 0.00139 1.51567 D37 -0.52160 0.00001 0.00026 0.00082 0.00108 -0.52052 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.003135 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-2.433286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029208 0.029783 0.027676 2 6 0 -0.017521 -0.042266 1.540573 3 6 0 1.139692 -0.076777 2.243319 4 6 0 2.425271 -0.078029 1.551570 5 6 0 2.520257 -0.321455 0.232283 6 6 0 1.274191 -0.665306 -0.549877 7 1 0 1.121960 -1.758557 -0.519636 8 1 0 1.382441 -0.402946 -1.608833 9 1 0 3.483631 -0.345978 -0.270250 10 1 0 3.319477 0.110392 2.142580 11 1 0 1.124014 -0.051424 3.331335 12 7 0 -1.278480 0.115458 2.110870 13 1 0 -2.035168 -0.349065 1.622236 14 1 0 -1.321101 -0.052648 3.109862 15 1 0 -0.880443 -0.405163 -0.408171 16 1 0 0.025137 1.094443 -0.255805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515332 0.000000 3 C 2.480646 1.354321 0.000000 4 C 2.841654 2.443079 1.459874 0.000000 5 C 2.523997 2.868778 2.451549 1.344915 0.000000 6 C 1.538408 2.535089 2.857691 2.466974 1.510857 7 H 2.166061 2.913509 3.234597 2.968618 2.141467 8 H 2.167177 3.465363 3.873550 3.343832 2.165866 9 H 3.487549 3.953402 3.447397 2.123900 1.086844 10 H 3.912185 3.394300 2.190124 1.088301 2.115296 11 H 3.481287 2.123680 1.088424 2.204890 3.409770 12 N 2.461115 1.392886 2.429414 3.750736 4.260327 13 H 2.635867 2.042472 3.246478 4.469225 4.762838 14 H 3.366007 2.040122 2.609020 4.057613 4.807156 15 H 1.098455 2.161927 3.349504 3.856857 3.461495 16 H 1.101762 2.126241 2.976509 3.225204 2.910090 6 7 8 9 10 6 C 0.000000 7 H 1.104214 0.000000 8 H 1.096330 1.758375 0.000000 9 H 2.249841 2.763162 2.491997 0.000000 10 H 3.469038 3.925487 4.253084 2.461091 0.000000 11 H 3.932328 4.212397 4.959396 4.315781 2.501875 12 N 3.768991 4.024128 4.602764 5.344189 4.598069 13 H 3.971138 4.067154 4.703484 5.834265 5.399452 14 H 4.528198 4.695948 5.449581 5.881892 4.743120 15 H 2.174903 2.419446 2.561687 4.366654 4.940795 16 H 2.177919 3.067937 2.432105 3.746492 4.192050 11 12 13 14 15 11 H 0.000000 12 N 2.699881 0.000000 13 H 3.604170 1.013470 0.000000 14 H 2.455125 1.013933 1.676539 0.000000 15 H 4.257567 2.602892 2.336469 3.563004 0.000000 16 H 3.922769 2.873844 3.139365 3.802090 1.758439 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235854 -1.201123 0.284767 2 6 0 0.979408 0.088120 -0.000210 3 6 0 0.292105 1.252707 -0.074622 4 6 0 -1.158936 1.266610 0.085124 5 6 0 -1.888736 0.138106 0.033483 6 6 0 -1.202788 -1.175762 -0.259627 7 1 0 -1.176253 -1.330562 -1.352614 8 1 0 -1.765949 -2.020960 0.153206 9 1 0 -2.971271 0.160002 0.127654 10 1 0 -1.643688 2.229606 0.233626 11 1 0 0.819679 2.196114 -0.202356 12 7 0 2.369158 -0.004363 0.012985 13 1 0 2.750990 -0.839416 -0.415985 14 1 0 2.857104 0.829381 -0.294976 15 1 0 0.779728 -2.060650 -0.129982 16 1 0 0.224108 -1.344918 1.377042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9711971 2.4347875 1.7015650 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.7289218024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000017 0.000110 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -288.776696698 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026262 0.000011806 0.000028624 2 6 0.000060052 -0.000050809 -0.000043993 3 6 0.000083128 0.000023735 0.000028876 4 6 -0.000072774 -0.000013355 0.000004638 5 6 0.000007134 0.000038432 -0.000026979 6 6 0.000045560 0.000000240 0.000040557 7 1 -0.000007337 -0.000004912 -0.000020879 8 1 -0.000020281 -0.000011188 -0.000000742 9 1 -0.000009863 0.000009082 0.000013991 10 1 0.000003020 0.000011127 -0.000004676 11 1 -0.000017919 -0.000007702 -0.000012615 12 7 -0.000037602 0.000065087 0.000012070 13 1 0.000002818 -0.000035189 -0.000004579 14 1 -0.000011283 -0.000030112 0.000005958 15 1 0.000010607 0.000000094 -0.000019040 16 1 -0.000008997 -0.000006335 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083128 RMS 0.000029012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049752 RMS 0.000013447 Search for a local minimum. Step number 7 out of a maximum of 90 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 3 4 5 6 7 DE= -2.97D-06 DEPred=-2.43D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 1.3442D+00 2.3318D-02 Trust test= 1.22D+00 RLast= 7.77D-03 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.01187 0.01514 0.01671 0.01947 Eigenvalues --- 0.02579 0.02711 0.02881 0.03929 0.04058 Eigenvalues --- 0.04210 0.05524 0.06110 0.09244 0.09364 Eigenvalues --- 0.09569 0.12116 0.13905 0.15936 0.15993 Eigenvalues --- 0.16020 0.16170 0.20416 0.21811 0.23351 Eigenvalues --- 0.24693 0.28379 0.30567 0.31341 0.31993 Eigenvalues --- 0.32029 0.32085 0.32352 0.33158 0.33277 Eigenvalues --- 0.34100 0.39394 0.44392 0.44491 0.49786 Eigenvalues --- 0.53969 0.58319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.61273505D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28455 -0.31438 -0.00287 0.06343 -0.03073 Iteration 1 RMS(Cart)= 0.00037627 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86356 -0.00002 -0.00009 0.00002 -0.00007 2.86349 R2 2.90717 0.00000 0.00003 -0.00008 -0.00005 2.90712 R3 2.07578 0.00000 0.00002 -0.00002 -0.00001 2.07577 R4 2.08203 0.00000 -0.00001 0.00001 0.00000 2.08203 R5 2.55930 0.00002 0.00003 0.00003 0.00006 2.55936 R6 2.63217 0.00005 0.00013 0.00002 0.00015 2.63232 R7 2.75876 -0.00005 -0.00020 0.00000 -0.00020 2.75856 R8 2.05682 -0.00001 -0.00003 0.00001 -0.00003 2.05680 R9 2.54152 0.00000 0.00000 0.00002 0.00002 2.54155 R10 2.05659 0.00000 0.00002 0.00000 0.00002 2.05661 R11 2.85511 -0.00001 -0.00007 0.00001 -0.00006 2.85505 R12 2.05384 -0.00002 0.00000 -0.00005 -0.00005 2.05379 R13 2.08666 0.00001 -0.00003 0.00008 0.00004 2.08670 R14 2.07176 -0.00001 0.00007 -0.00009 -0.00002 2.07175 R15 1.91518 0.00001 0.00005 0.00000 0.00005 1.91523 R16 1.91606 0.00001 0.00004 0.00000 0.00004 1.91610 A1 1.95875 -0.00001 -0.00006 -0.00012 -0.00020 1.95855 A2 1.93027 0.00002 0.00006 0.00016 0.00022 1.93049 A3 1.87834 0.00000 -0.00002 0.00010 0.00008 1.87842 A4 1.92016 -0.00001 -0.00002 -0.00006 -0.00007 1.92010 A5 1.92091 0.00000 0.00007 -0.00005 0.00003 1.92093 A6 1.85196 0.00000 -0.00003 -0.00002 -0.00005 1.85191 A7 2.08624 0.00002 -0.00002 0.00003 0.00001 2.08624 A8 2.01674 -0.00003 -0.00005 -0.00006 -0.00011 2.01663 A9 2.16997 0.00001 0.00007 -0.00001 0.00006 2.17003 A10 2.10203 -0.00002 -0.00005 -0.00006 -0.00012 2.10191 A11 2.10110 -0.00001 -0.00018 0.00006 -0.00012 2.10098 A12 2.07872 0.00003 0.00023 0.00000 0.00024 2.07897 A13 2.12605 0.00002 0.00010 -0.00002 0.00007 2.12612 A14 2.05566 0.00000 0.00005 0.00001 0.00006 2.05572 A15 2.10136 -0.00002 -0.00014 0.00001 -0.00012 2.10123 A16 2.08377 0.00000 -0.00009 -0.00003 -0.00014 2.08363 A17 2.11794 -0.00001 0.00007 -0.00009 -0.00001 2.11793 A18 2.07892 0.00001 0.00003 0.00010 0.00013 2.07906 A19 1.95008 -0.00001 -0.00007 -0.00008 -0.00017 1.94991 A20 1.90232 0.00000 -0.00005 0.00001 -0.00004 1.90229 A21 1.91177 -0.00001 0.00005 -0.00013 -0.00008 1.91169 A22 1.90165 0.00002 0.00006 0.00019 0.00025 1.90190 A23 1.94351 0.00001 0.00010 0.00008 0.00019 1.94370 A24 1.85146 -0.00001 -0.00008 -0.00006 -0.00015 1.85131 A25 2.01153 -0.00003 -0.00019 -0.00018 -0.00037 2.01116 A26 2.00720 0.00001 -0.00002 -0.00013 -0.00015 2.00705 A27 1.94728 -0.00001 -0.00020 -0.00010 -0.00030 1.94698 D1 0.53063 0.00001 0.00023 0.00022 0.00045 0.53107 D2 -2.75757 0.00000 0.00019 -0.00004 0.00014 -2.75743 D3 2.68212 0.00000 0.00020 0.00018 0.00038 2.68250 D4 -0.60608 -0.00001 0.00017 -0.00009 0.00008 -0.60600 D5 -1.58536 0.00000 0.00019 0.00029 0.00048 -1.58488 D6 1.40963 0.00000 0.00016 0.00002 0.00018 1.40981 D7 -0.76440 0.00000 -0.00038 -0.00039 -0.00077 -0.76518 D8 1.33815 0.00001 -0.00039 -0.00020 -0.00059 1.33756 D9 -2.92643 -0.00001 -0.00049 -0.00035 -0.00084 -2.92727 D10 -2.92156 -0.00001 -0.00040 -0.00047 -0.00087 -2.92243 D11 -0.81901 0.00000 -0.00041 -0.00028 -0.00069 -0.81969 D12 1.19960 -0.00002 -0.00051 -0.00042 -0.00093 1.19866 D13 1.32695 0.00000 -0.00040 -0.00038 -0.00078 1.32617 D14 -2.85368 0.00001 -0.00041 -0.00019 -0.00060 -2.85428 D15 -0.83508 -0.00001 -0.00051 -0.00033 -0.00085 -0.83593 D16 -0.02625 0.00000 0.00000 -0.00002 -0.00002 -0.02627 D17 3.05939 0.00000 0.00013 0.00001 0.00014 3.05953 D18 -3.00756 0.00000 0.00005 0.00028 0.00033 -3.00724 D19 0.07808 0.00001 0.00019 0.00030 0.00049 0.07857 D20 0.70673 0.00001 0.00053 0.00038 0.00091 0.70764 D21 3.00976 -0.00001 0.00001 -0.00012 -0.00011 3.00965 D22 -2.58939 0.00001 0.00048 0.00010 0.00058 -2.58881 D23 -0.28636 -0.00002 -0.00004 -0.00039 -0.00043 -0.28679 D24 -0.24315 0.00000 -0.00008 0.00000 -0.00008 -0.24323 D25 2.91512 0.00000 -0.00032 0.00005 -0.00026 2.91485 D26 2.95368 0.00000 -0.00020 -0.00002 -0.00022 2.95346 D27 -0.17124 0.00000 -0.00044 0.00003 -0.00041 -0.17165 D28 -0.04926 -0.00001 -0.00011 -0.00021 -0.00031 -0.04957 D29 -3.11356 0.00000 -0.00013 0.00015 0.00002 -3.11354 D30 3.07523 0.00000 0.00013 -0.00026 -0.00012 3.07511 D31 0.01093 0.00000 0.00011 0.00010 0.00021 0.01114 D32 0.55257 0.00001 0.00033 0.00042 0.00075 0.55332 D33 -1.55037 0.00001 0.00040 0.00034 0.00073 -1.54964 D34 2.69663 0.00000 0.00041 0.00025 0.00066 2.69729 D35 -2.66457 0.00000 0.00035 0.00007 0.00042 -2.66415 D36 1.51567 0.00000 0.00042 -0.00002 0.00040 1.51607 D37 -0.52052 -0.00001 0.00044 -0.00010 0.00033 -0.52019 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-5.930417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5384 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3543 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3449 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5109 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1042 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0135 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0139 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2279 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.5962 -DE/DX = 0.0 ! ! A3 A(2,1,16) 107.6208 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.0173 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.0599 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.1097 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5327 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.5508 -DE/DX = 0.0 ! ! A9 A(3,2,12) 124.3302 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4373 -DE/DX = 0.0 ! ! A11 A(2,3,11) 120.3842 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.1022 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.8138 -DE/DX = 0.0 ! ! A14 A(3,4,10) 117.7804 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.3988 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3914 -DE/DX = 0.0 ! ! A17 A(4,5,9) 121.3493 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.1135 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7313 -DE/DX = 0.0 ! ! A20 A(1,6,7) 108.9951 -DE/DX = 0.0 ! ! A21 A(1,6,8) 109.5364 -DE/DX = 0.0 ! ! A22 A(5,6,7) 108.9566 -DE/DX = 0.0 ! ! A23 A(5,6,8) 111.3552 -DE/DX = 0.0 ! ! A24 A(7,6,8) 106.081 -DE/DX = 0.0 ! ! A25 A(2,12,13) 115.2524 -DE/DX = 0.0 ! ! A26 A(2,12,14) 115.0041 -DE/DX = 0.0 ! ! A27 A(13,12,14) 111.5712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4026 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -157.9973 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 153.6742 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) -34.7257 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -90.8344 -DE/DX = 0.0 ! ! D6 D(16,1,2,12) 80.7657 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -43.7971 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 76.6704 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -167.6722 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -167.3931 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) -46.9256 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) 68.7318 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 76.0286 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) -163.5039 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) -47.8465 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.5041 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 175.2901 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -172.3206 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 4.4736 -DE/DX = 0.0 ! ! D20 D(1,2,12,13) 40.4928 -DE/DX = 0.0 ! ! D21 D(1,2,12,14) 172.4466 -DE/DX = 0.0 ! ! D22 D(3,2,12,13) -148.3609 -DE/DX = 0.0 ! ! D23 D(3,2,12,14) -16.4071 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -13.9316 -DE/DX = 0.0 ! ! D25 D(2,3,4,10) 167.0239 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 169.2334 -DE/DX = 0.0 ! ! D27 D(11,3,4,10) -9.8111 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -2.8224 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.3938 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) 176.1974 -DE/DX = 0.0 ! ! D31 D(10,4,5,9) 0.6261 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 31.6602 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -88.8298 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) 154.5054 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -152.6687 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) 86.8413 -DE/DX = 0.0 ! ! D37 D(9,5,6,8) -29.8235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029208 0.029783 0.027676 2 6 0 -0.017521 -0.042266 1.540573 3 6 0 1.139692 -0.076777 2.243319 4 6 0 2.425271 -0.078029 1.551570 5 6 0 2.520257 -0.321455 0.232283 6 6 0 1.274191 -0.665306 -0.549877 7 1 0 1.121960 -1.758557 -0.519636 8 1 0 1.382441 -0.402946 -1.608833 9 1 0 3.483631 -0.345978 -0.270250 10 1 0 3.319477 0.110392 2.142580 11 1 0 1.124014 -0.051424 3.331335 12 7 0 -1.278480 0.115458 2.110870 13 1 0 -2.035168 -0.349065 1.622236 14 1 0 -1.321101 -0.052648 3.109862 15 1 0 -0.880443 -0.405163 -0.408171 16 1 0 0.025137 1.094443 -0.255805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515332 0.000000 3 C 2.480646 1.354321 0.000000 4 C 2.841654 2.443079 1.459874 0.000000 5 C 2.523997 2.868778 2.451549 1.344915 0.000000 6 C 1.538408 2.535089 2.857691 2.466974 1.510857 7 H 2.166061 2.913509 3.234597 2.968618 2.141467 8 H 2.167177 3.465363 3.873550 3.343832 2.165866 9 H 3.487549 3.953402 3.447397 2.123900 1.086844 10 H 3.912185 3.394300 2.190124 1.088301 2.115296 11 H 3.481287 2.123680 1.088424 2.204890 3.409770 12 N 2.461115 1.392886 2.429414 3.750736 4.260327 13 H 2.635867 2.042472 3.246478 4.469225 4.762838 14 H 3.366007 2.040122 2.609020 4.057613 4.807156 15 H 1.098455 2.161927 3.349504 3.856857 3.461495 16 H 1.101762 2.126241 2.976509 3.225204 2.910090 6 7 8 9 10 6 C 0.000000 7 H 1.104214 0.000000 8 H 1.096330 1.758375 0.000000 9 H 2.249841 2.763162 2.491997 0.000000 10 H 3.469038 3.925487 4.253084 2.461091 0.000000 11 H 3.932328 4.212397 4.959396 4.315781 2.501875 12 N 3.768991 4.024128 4.602764 5.344189 4.598069 13 H 3.971138 4.067154 4.703484 5.834265 5.399452 14 H 4.528198 4.695948 5.449581 5.881892 4.743120 15 H 2.174903 2.419446 2.561687 4.366654 4.940795 16 H 2.177919 3.067937 2.432105 3.746492 4.192050 11 12 13 14 15 11 H 0.000000 12 N 2.699881 0.000000 13 H 3.604170 1.013470 0.000000 14 H 2.455125 1.013933 1.676539 0.000000 15 H 4.257567 2.602892 2.336469 3.563004 0.000000 16 H 3.922769 2.873844 3.139365 3.802090 1.758439 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235854 -1.201123 0.284767 2 6 0 0.979408 0.088120 -0.000210 3 6 0 0.292105 1.252707 -0.074622 4 6 0 -1.158936 1.266610 0.085124 5 6 0 -1.888736 0.138106 0.033483 6 6 0 -1.202788 -1.175762 -0.259627 7 1 0 -1.176253 -1.330562 -1.352614 8 1 0 -1.765949 -2.020960 0.153206 9 1 0 -2.971271 0.160002 0.127654 10 1 0 -1.643688 2.229606 0.233626 11 1 0 0.819679 2.196114 -0.202356 12 7 0 2.369158 -0.004363 0.012985 13 1 0 2.750990 -0.839416 -0.415985 14 1 0 2.857104 0.829381 -0.294976 15 1 0 0.779728 -2.060650 -0.129982 16 1 0 0.224108 -1.344918 1.377042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9711971 2.4347875 1.7015650 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34018 -10.21632 -10.18620 -10.17955 -10.16874 Alpha occ. eigenvalues -- -10.16209 -10.15786 -0.91137 -0.81175 -0.73037 Alpha occ. eigenvalues -- -0.71101 -0.61492 -0.57585 -0.50988 -0.50203 Alpha occ. eigenvalues -- -0.47757 -0.44266 -0.41605 -0.40069 -0.37976 Alpha occ. eigenvalues -- -0.36548 -0.32859 -0.32312 -0.31330 -0.26565 Alpha occ. eigenvalues -- -0.17169 Alpha virt. eigenvalues -- 0.00357 0.08000 0.09595 0.11285 0.12423 Alpha virt. eigenvalues -- 0.15070 0.16249 0.16623 0.19039 0.19585 Alpha virt. eigenvalues -- 0.21603 0.24756 0.24957 0.26489 0.33203 Alpha virt. eigenvalues -- 0.37051 0.41621 0.47095 0.52294 0.54310 Alpha virt. eigenvalues -- 0.55956 0.58077 0.59091 0.61107 0.61133 Alpha virt. eigenvalues -- 0.63973 0.64359 0.64751 0.66987 0.70837 Alpha virt. eigenvalues -- 0.71627 0.75761 0.77350 0.81375 0.83554 Alpha virt. eigenvalues -- 0.84465 0.86272 0.87263 0.89466 0.89972 Alpha virt. eigenvalues -- 0.91765 0.93278 0.94193 0.96070 0.99167 Alpha virt. eigenvalues -- 1.02832 1.07288 1.08767 1.13160 1.18728 Alpha virt. eigenvalues -- 1.24846 1.32986 1.34812 1.40473 1.43740 Alpha virt. eigenvalues -- 1.46825 1.52782 1.57515 1.66857 1.70361 Alpha virt. eigenvalues -- 1.75500 1.83082 1.85262 1.86427 1.89414 Alpha virt. eigenvalues -- 1.94448 1.95162 1.99265 2.03324 2.05932 Alpha virt. eigenvalues -- 2.06127 2.12544 2.20186 2.21099 2.24457 Alpha virt. eigenvalues -- 2.30520 2.35419 2.37846 2.42503 2.44625 Alpha virt. eigenvalues -- 2.52011 2.55488 2.57996 2.61234 2.68261 Alpha virt. eigenvalues -- 2.70489 2.78534 2.85048 3.02484 3.20852 Alpha virt. eigenvalues -- 3.82688 4.11572 4.18194 4.19526 4.39711 Alpha virt. eigenvalues -- 4.41635 4.62662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122439 0.379754 -0.053490 -0.027408 -0.028309 0.348698 2 C 0.379754 4.600603 0.642432 -0.010395 -0.041151 -0.016660 3 C -0.053490 0.642432 4.986586 0.438817 -0.040430 -0.026738 4 C -0.027408 -0.010395 0.438817 4.784616 0.666175 -0.031631 5 C -0.028309 -0.041151 -0.040430 0.666175 4.971385 0.366922 6 C 0.348698 -0.016660 -0.026738 -0.031631 0.366922 5.040135 7 H -0.039737 -0.000257 0.004828 -0.007374 -0.043447 0.361305 8 H -0.031982 0.003548 0.000847 0.003070 -0.028742 0.363755 9 H 0.003898 0.000427 0.005236 -0.033654 0.361551 -0.053349 10 H -0.000207 0.005507 -0.047041 0.359883 -0.052684 0.007277 11 H 0.007138 -0.054033 0.350648 -0.043213 0.005997 -0.000174 12 N -0.065676 0.312055 -0.058478 0.003999 0.000656 0.001953 13 H -0.008856 -0.025636 0.005698 -0.000131 0.000025 -0.000201 14 H 0.006557 -0.023481 -0.007163 -0.000125 0.000021 -0.000223 15 H 0.353973 -0.032704 0.004200 0.000674 0.003925 -0.031922 16 H 0.356274 -0.038868 -0.008505 0.003947 0.002287 -0.032314 7 8 9 10 11 12 1 C -0.039737 -0.031982 0.003898 -0.000207 0.007138 -0.065676 2 C -0.000257 0.003548 0.000427 0.005507 -0.054033 0.312055 3 C 0.004828 0.000847 0.005236 -0.047041 0.350648 -0.058478 4 C -0.007374 0.003070 -0.033654 0.359883 -0.043213 0.003999 5 C -0.043447 -0.028742 0.361551 -0.052684 0.005997 0.000656 6 C 0.361305 0.363755 -0.053349 0.007277 -0.000174 0.001953 7 H 0.618549 -0.038579 0.002521 -0.000147 0.000009 -0.000150 8 H -0.038579 0.603990 -0.003943 -0.000164 0.000010 -0.000095 9 H 0.002521 -0.003943 0.609485 -0.008064 -0.000164 0.000004 10 H -0.000147 -0.000164 -0.008064 0.627341 -0.005951 -0.000114 11 H 0.000009 0.000010 -0.000164 -0.005951 0.642932 -0.009587 12 N -0.000150 -0.000095 0.000004 -0.000114 -0.009587 6.965630 13 H -0.000146 -0.000006 -0.000001 0.000003 -0.000062 0.306380 14 H -0.000004 0.000004 0.000000 -0.000007 0.006761 0.309131 15 H -0.006789 -0.000767 -0.000141 0.000008 -0.000162 -0.005139 16 H 0.006844 -0.006694 0.000042 0.000024 -0.000183 0.002526 13 14 15 16 1 C -0.008856 0.006557 0.353973 0.356274 2 C -0.025636 -0.023481 -0.032704 -0.038868 3 C 0.005698 -0.007163 0.004200 -0.008505 4 C -0.000131 -0.000125 0.000674 0.003947 5 C 0.000025 0.000021 0.003925 0.002287 6 C -0.000201 -0.000223 -0.031922 -0.032314 7 H -0.000146 -0.000004 -0.006789 0.006844 8 H -0.000006 0.000004 -0.000767 -0.006694 9 H -0.000001 0.000000 -0.000141 0.000042 10 H 0.000003 -0.000007 0.000008 0.000024 11 H -0.000062 0.006761 -0.000162 -0.000183 12 N 0.306380 0.309131 -0.005139 0.002526 13 H 0.430753 -0.031010 0.007477 -0.000779 14 H -0.031010 0.420982 -0.000050 -0.000183 15 H 0.007477 -0.000050 0.618295 -0.037236 16 H -0.000779 -0.000183 -0.037236 0.590305 Mulliken charges: 1 1 C -0.323065 2 C 0.298862 3 C -0.197443 4 C -0.107250 5 C -0.144179 6 C -0.296832 7 H 0.142573 8 H 0.135748 9 H 0.116153 10 H 0.114337 11 H 0.100033 12 N -0.763093 13 H 0.316492 14 H 0.318791 15 H 0.126360 16 H 0.162513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034192 2 C 0.298862 3 C -0.097410 4 C 0.007087 5 C -0.028026 6 C -0.018511 12 N -0.127811 Electronic spatial extent (au): = 738.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5259 Y= -0.7135 Z= -0.9971 Tot= 1.9574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4178 YY= -39.3098 ZZ= -45.1187 XY= 0.4368 XZ= -3.7032 YZ= 0.2287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1976 YY= 1.3057 ZZ= -4.5033 XY= 0.4368 XZ= -3.7032 YZ= 0.2287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3184 YYY= 2.3714 ZZZ= -0.6515 XYY= 6.1627 XXY= 0.8417 XXZ= -10.0184 XZZ= 2.4603 YZZ= -3.1619 YYZ= -0.5470 XYZ= 0.1026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.9042 YYYY= -318.2188 ZZZZ= -68.2390 XXXY= 4.9901 XXXZ= -34.4414 YYYX= -1.9101 YYYZ= 0.1946 ZZZX= -1.5096 ZZZY= -0.0947 XXYY= -134.8646 XXZZ= -117.6543 YYZZ= -68.7855 XXYZ= 2.0754 YYXZ= -5.4200 ZZXY= 0.9901 N-N= 2.887289218024D+02 E-N=-1.246693511533D+03 KE= 2.859261186118D+02 B after Tr= -0.014032 0.009014 0.005270 Rot= 0.999994 0.002989 -0.001726 0.000610 Ang= 0.40 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,4,A7,3,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 N,2,B11,3,A10,4,D9,0 H,12,B12,2,A11,3,D10,0 H,12,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.51533232 B2=1.3543213 B3=1.45987354 B4=1.34491515 B5=1.53840783 B6=1.10421365 B7=1.09633007 B8=1.08684409 B9=1.08830097 B10=1.08842432 B11=1.39288629 B12=1.01347048 B13=1.01393319 B14=1.0984554 B15=1.10176181 A1=119.53268465 A2=120.43731508 A3=121.81384824 A4=112.22790843 A5=108.99512044 A6=109.53639026 A7=121.34930249 A8=120.39878619 A9=119.10216144 A10=124.33024796 A11=115.25238981 A12=115.00406585 A13=110.59618913 A14=107.62079258 D1=-1.50411921 D2=-13.93160482 D3=30.40258809 D4=76.67039902 D5=-167.67217098 D6=-178.39378007 D7=176.19742389 D8=169.23340247 D9=-172.32064517 D10=-148.36091082 D11=-16.40713698 D12=153.67416293 D13=-90.83436394 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H9N1\BESSELMAN\21-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H9N cyclohexadieny l amine\\0,1\C,0.0324790228,0.034801358,0.0258510521\C,-0.014250068,-0 .037247954,1.5387480521\C,1.1429634175,-0.0717585492,2.2414941977\C,2. 4285423544,-0.073010396,1.5497457087\C,2.5235283539,-0.3164367854,0.23 04587797\C,1.2774623928,-0.6602874515,-0.5517011987\H,1.1252309544,-1. 7535389761,-0.5214608339\H,1.3857125814,-0.3979278851,-1.6106577543\H, 3.4869020639,-0.3409600343,-0.2720745943\H,3.3227482068,0.1154105929,2 .1407553813\H,1.1272852271,-0.0464055595,3.329510246\N,-1.2752084335,0 .1204766113,2.1090454951\H,-2.0318965868,-0.3440468372,1.6204112629\H, -1.3178300973,-0.0476300208,3.1080370182\H,-0.8771718686,-0.4001442534 ,-0.409995053\H,0.0284085164,1.0994615371,-0.2576294864\\Version=EM64L -G09RevD.01\State=1-A\HF=-288.7766967\RMSD=6.652e-09\RMSF=2.901e-05\Di pole=-0.6801677,-0.3492392,0.0920853\Quadrupole=2.0154623,-3.7980967,1 .7826343,2.0901039,-1.128842,-0.3757615\PG=C01 [X(C6H9N1)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 18 minutes 55.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:03:33 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/379126/Gau-2002.chk" --------------------------- C6H9N cyclohexadienyl amine --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0292078643,0.0297830146,0.0276755686 C,0,-0.0175212265,-0.0422662974,1.5405725686 C,0,1.139692259,-0.0767768926,2.2433187142 C,0,2.4252711959,-0.0780287394,1.5515702252 C,0,2.5202571954,-0.3214551288,0.2322832962 C,0,1.2741912343,-0.6653057949,-0.5498766822 H,0,1.1219597959,-1.7585573195,-0.5196363174 H,0,1.3824414229,-0.4029462284,-1.6088332378 H,0,3.4836309053,-0.3459783777,-0.2702500778 H,0,3.3194770483,0.1103922496,2.1425798978 H,0,1.1240140686,-0.0514239029,3.3313347625 N,0,-1.278479592,0.1154582679,2.1108700116 H,0,-2.0351677453,-0.3490651806,1.6222357794 H,0,-1.3211012558,-0.0526483642,3.1098615347 H,0,-0.8804430271,-0.4051625968,-0.4081705365 H,0,0.0251373579,1.0944431937,-0.2558049699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5384 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0985 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3543 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3449 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5109 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.1042 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0963 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0135 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0139 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.2279 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.5962 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 107.6208 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.0173 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 110.0599 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 106.1097 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5327 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.5508 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 124.3302 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4373 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 120.3842 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.1022 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.8138 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 117.7804 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.3988 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3914 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 121.3493 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.1135 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.7313 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 108.9951 calculate D2E/DX2 analytically ! ! A21 A(1,6,8) 109.5364 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 108.9566 calculate D2E/DX2 analytically ! ! A23 A(5,6,8) 111.3552 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 106.081 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 115.2524 calculate D2E/DX2 analytically ! ! A26 A(2,12,14) 115.0041 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 111.5712 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.4026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -157.9973 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 153.6742 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,12) -34.7257 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -90.8344 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,12) 80.7657 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -43.7971 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 76.6704 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -167.6722 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,5) -167.3931 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,7) -46.9256 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,8) 68.7318 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 76.0286 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) -163.5039 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,8) -47.8465 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.5041 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 175.2901 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -172.3206 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,11) 4.4736 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,13) 40.4928 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,14) 172.4466 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,13) -148.3609 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,14) -16.4071 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -13.9316 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,10) 167.0239 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 169.2334 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,10) -9.8111 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -2.8224 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -178.3938 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) 176.1974 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,9) 0.6261 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 31.6602 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -88.8298 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) 154.5054 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -152.6687 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,7) 86.8413 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,8) -29.8235 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 0.029208 0.029783 0.027676 2 6 0 -0.017521 -0.042266 1.540573 3 6 0 1.139692 -0.076777 2.243319 4 6 0 2.425271 -0.078029 1.551570 5 6 0 2.520257 -0.321455 0.232283 6 6 0 1.274191 -0.665306 -0.549877 7 1 0 1.121960 -1.758557 -0.519636 8 1 0 1.382441 -0.402946 -1.608833 9 1 0 3.483631 -0.345978 -0.270250 10 1 0 3.319477 0.110392 2.142580 11 1 0 1.124014 -0.051424 3.331335 12 7 0 -1.278480 0.115458 2.110870 13 1 0 -2.035168 -0.349065 1.622236 14 1 0 -1.321101 -0.052648 3.109862 15 1 0 -0.880443 -0.405163 -0.408171 16 1 0 0.025137 1.094443 -0.255805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515332 0.000000 3 C 2.480646 1.354321 0.000000 4 C 2.841654 2.443079 1.459874 0.000000 5 C 2.523997 2.868778 2.451549 1.344915 0.000000 6 C 1.538408 2.535089 2.857691 2.466974 1.510857 7 H 2.166061 2.913509 3.234597 2.968618 2.141467 8 H 2.167177 3.465363 3.873550 3.343832 2.165866 9 H 3.487549 3.953402 3.447397 2.123900 1.086844 10 H 3.912185 3.394300 2.190124 1.088301 2.115296 11 H 3.481287 2.123680 1.088424 2.204890 3.409770 12 N 2.461115 1.392886 2.429414 3.750736 4.260327 13 H 2.635867 2.042472 3.246478 4.469225 4.762838 14 H 3.366007 2.040122 2.609020 4.057613 4.807156 15 H 1.098455 2.161927 3.349504 3.856857 3.461495 16 H 1.101762 2.126241 2.976509 3.225204 2.910090 6 7 8 9 10 6 C 0.000000 7 H 1.104214 0.000000 8 H 1.096330 1.758375 0.000000 9 H 2.249841 2.763162 2.491997 0.000000 10 H 3.469038 3.925487 4.253084 2.461091 0.000000 11 H 3.932328 4.212397 4.959396 4.315781 2.501875 12 N 3.768991 4.024128 4.602764 5.344189 4.598069 13 H 3.971138 4.067154 4.703484 5.834265 5.399452 14 H 4.528198 4.695948 5.449581 5.881892 4.743120 15 H 2.174903 2.419446 2.561687 4.366654 4.940795 16 H 2.177919 3.067937 2.432105 3.746492 4.192050 11 12 13 14 15 11 H 0.000000 12 N 2.699881 0.000000 13 H 3.604170 1.013470 0.000000 14 H 2.455125 1.013933 1.676539 0.000000 15 H 4.257567 2.602892 2.336469 3.563004 0.000000 16 H 3.922769 2.873844 3.139365 3.802090 1.758439 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235854 -1.201123 0.284767 2 6 0 0.979408 0.088120 -0.000210 3 6 0 0.292105 1.252707 -0.074622 4 6 0 -1.158936 1.266610 0.085124 5 6 0 -1.888736 0.138106 0.033483 6 6 0 -1.202788 -1.175762 -0.259627 7 1 0 -1.176253 -1.330562 -1.352614 8 1 0 -1.765949 -2.020960 0.153206 9 1 0 -2.971271 0.160002 0.127654 10 1 0 -1.643688 2.229606 0.233626 11 1 0 0.819679 2.196114 -0.202356 12 7 0 2.369158 -0.004363 0.012985 13 1 0 2.750990 -0.839416 -0.415985 14 1 0 2.857104 0.829381 -0.294976 15 1 0 0.779728 -2.060650 -0.129982 16 1 0 0.224108 -1.344918 1.377042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9711971 2.4347875 1.7015650 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.7289218024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379126/Gau-2002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=30101353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -288.776696698 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 123 NOA= 26 NOB= 26 NVA= 97 NVB= 97 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30039884. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.95D-15 1.96D-09 XBig12= 1.21D+02 9.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.95D-15 1.96D-09 XBig12= 1.61D+01 7.89D-01. 48 vectors produced by pass 2 Test12= 4.95D-15 1.96D-09 XBig12= 1.26D-01 6.48D-02. 48 vectors produced by pass 3 Test12= 4.95D-15 1.96D-09 XBig12= 2.60D-04 1.70D-03. 48 vectors produced by pass 4 Test12= 4.95D-15 1.96D-09 XBig12= 2.69D-07 6.93D-05. 24 vectors produced by pass 5 Test12= 4.95D-15 1.96D-09 XBig12= 1.93D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 4.95D-15 1.96D-09 XBig12= 1.34D-13 6.33D-08. 1 vectors produced by pass 7 Test12= 4.95D-15 1.96D-09 XBig12= 1.09D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 51 vectors. Isotropic polarizability for W= 0.000000 68.02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34018 -10.21632 -10.18620 -10.17955 -10.16874 Alpha occ. eigenvalues -- -10.16209 -10.15786 -0.91137 -0.81175 -0.73037 Alpha occ. eigenvalues -- -0.71101 -0.61492 -0.57585 -0.50988 -0.50203 Alpha occ. eigenvalues -- -0.47757 -0.44266 -0.41605 -0.40069 -0.37976 Alpha occ. eigenvalues -- -0.36548 -0.32859 -0.32312 -0.31330 -0.26565 Alpha occ. eigenvalues -- -0.17169 Alpha virt. eigenvalues -- 0.00357 0.08000 0.09595 0.11285 0.12423 Alpha virt. eigenvalues -- 0.15070 0.16249 0.16623 0.19039 0.19585 Alpha virt. eigenvalues -- 0.21603 0.24756 0.24957 0.26489 0.33203 Alpha virt. eigenvalues -- 0.37051 0.41621 0.47095 0.52294 0.54310 Alpha virt. eigenvalues -- 0.55956 0.58077 0.59091 0.61107 0.61133 Alpha virt. eigenvalues -- 0.63973 0.64359 0.64751 0.66987 0.70837 Alpha virt. eigenvalues -- 0.71627 0.75761 0.77350 0.81375 0.83554 Alpha virt. eigenvalues -- 0.84465 0.86272 0.87263 0.89466 0.89972 Alpha virt. eigenvalues -- 0.91765 0.93278 0.94193 0.96070 0.99167 Alpha virt. eigenvalues -- 1.02832 1.07288 1.08767 1.13160 1.18728 Alpha virt. eigenvalues -- 1.24846 1.32986 1.34812 1.40473 1.43740 Alpha virt. eigenvalues -- 1.46825 1.52782 1.57515 1.66857 1.70361 Alpha virt. eigenvalues -- 1.75500 1.83082 1.85262 1.86427 1.89414 Alpha virt. eigenvalues -- 1.94448 1.95162 1.99265 2.03324 2.05932 Alpha virt. eigenvalues -- 2.06127 2.12544 2.20186 2.21099 2.24457 Alpha virt. eigenvalues -- 2.30520 2.35419 2.37846 2.42503 2.44625 Alpha virt. eigenvalues -- 2.52011 2.55488 2.57996 2.61234 2.68261 Alpha virt. eigenvalues -- 2.70489 2.78534 2.85048 3.02484 3.20852 Alpha virt. eigenvalues -- 3.82688 4.11572 4.18194 4.19526 4.39711 Alpha virt. eigenvalues -- 4.41635 4.62662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122439 0.379754 -0.053490 -0.027408 -0.028309 0.348698 2 C 0.379754 4.600603 0.642432 -0.010395 -0.041151 -0.016660 3 C -0.053490 0.642432 4.986586 0.438817 -0.040430 -0.026738 4 C -0.027408 -0.010395 0.438817 4.784616 0.666175 -0.031631 5 C -0.028309 -0.041151 -0.040430 0.666175 4.971386 0.366922 6 C 0.348698 -0.016660 -0.026738 -0.031631 0.366922 5.040135 7 H -0.039737 -0.000257 0.004828 -0.007374 -0.043447 0.361305 8 H -0.031982 0.003548 0.000847 0.003070 -0.028742 0.363755 9 H 0.003898 0.000427 0.005236 -0.033654 0.361551 -0.053349 10 H -0.000207 0.005507 -0.047041 0.359883 -0.052684 0.007277 11 H 0.007138 -0.054033 0.350648 -0.043213 0.005997 -0.000174 12 N -0.065676 0.312055 -0.058478 0.003999 0.000656 0.001953 13 H -0.008856 -0.025636 0.005698 -0.000131 0.000025 -0.000201 14 H 0.006557 -0.023481 -0.007163 -0.000125 0.000021 -0.000223 15 H 0.353973 -0.032704 0.004200 0.000674 0.003925 -0.031922 16 H 0.356274 -0.038868 -0.008505 0.003947 0.002287 -0.032314 7 8 9 10 11 12 1 C -0.039737 -0.031982 0.003898 -0.000207 0.007138 -0.065676 2 C -0.000257 0.003548 0.000427 0.005507 -0.054033 0.312055 3 C 0.004828 0.000847 0.005236 -0.047041 0.350648 -0.058478 4 C -0.007374 0.003070 -0.033654 0.359883 -0.043213 0.003999 5 C -0.043447 -0.028742 0.361551 -0.052684 0.005997 0.000656 6 C 0.361305 0.363755 -0.053349 0.007277 -0.000174 0.001953 7 H 0.618549 -0.038579 0.002521 -0.000147 0.000009 -0.000150 8 H -0.038579 0.603990 -0.003943 -0.000164 0.000010 -0.000095 9 H 0.002521 -0.003943 0.609485 -0.008064 -0.000164 0.000004 10 H -0.000147 -0.000164 -0.008064 0.627341 -0.005951 -0.000114 11 H 0.000009 0.000010 -0.000164 -0.005951 0.642932 -0.009587 12 N -0.000150 -0.000095 0.000004 -0.000114 -0.009587 6.965629 13 H -0.000146 -0.000006 -0.000001 0.000003 -0.000062 0.306380 14 H -0.000004 0.000004 0.000000 -0.000007 0.006761 0.309131 15 H -0.006789 -0.000767 -0.000141 0.000008 -0.000162 -0.005139 16 H 0.006844 -0.006694 0.000042 0.000024 -0.000183 0.002526 13 14 15 16 1 C -0.008856 0.006557 0.353973 0.356274 2 C -0.025636 -0.023481 -0.032704 -0.038868 3 C 0.005698 -0.007163 0.004200 -0.008505 4 C -0.000131 -0.000125 0.000674 0.003947 5 C 0.000025 0.000021 0.003925 0.002287 6 C -0.000201 -0.000223 -0.031922 -0.032314 7 H -0.000146 -0.000004 -0.006789 0.006844 8 H -0.000006 0.000004 -0.000767 -0.006694 9 H -0.000001 0.000000 -0.000141 0.000042 10 H 0.000003 -0.000007 0.000008 0.000024 11 H -0.000062 0.006761 -0.000162 -0.000183 12 N 0.306380 0.309131 -0.005139 0.002526 13 H 0.430753 -0.031010 0.007477 -0.000779 14 H -0.031010 0.420982 -0.000050 -0.000183 15 H 0.007477 -0.000050 0.618295 -0.037236 16 H -0.000779 -0.000183 -0.037236 0.590305 Mulliken charges: 1 1 C -0.323065 2 C 0.298862 3 C -0.197444 4 C -0.107249 5 C -0.144179 6 C -0.296832 7 H 0.142573 8 H 0.135748 9 H 0.116153 10 H 0.114337 11 H 0.100033 12 N -0.763092 13 H 0.316491 14 H 0.318790 15 H 0.126360 16 H 0.162513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034192 2 C 0.298862 3 C -0.097410 4 C 0.007088 5 C -0.028027 6 C -0.018510 12 N -0.127810 APT charges: 1 1 C 0.099614 2 C 0.552056 3 C -0.288374 4 C 0.182372 5 C -0.137811 6 C 0.121972 7 H -0.046468 8 H -0.034843 9 H -0.002786 10 H -0.006512 11 H -0.003974 12 N -0.698382 13 H 0.177935 14 H 0.169326 15 H -0.040578 16 H -0.043548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015488 2 C 0.552056 3 C -0.292348 4 C 0.175860 5 C -0.140597 6 C 0.040661 12 N -0.351120 Electronic spatial extent (au): = 738.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5259 Y= -0.7135 Z= -0.9971 Tot= 1.9574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4178 YY= -39.3098 ZZ= -45.1187 XY= 0.4368 XZ= -3.7032 YZ= 0.2287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1976 YY= 1.3057 ZZ= -4.5033 XY= 0.4368 XZ= -3.7032 YZ= 0.2287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3184 YYY= 2.3714 ZZZ= -0.6515 XYY= 6.1627 XXY= 0.8417 XXZ= -10.0184 XZZ= 2.4603 YZZ= -3.1619 YYZ= -0.5470 XYZ= 0.1026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.9041 YYYY= -318.2188 ZZZZ= -68.2390 XXXY= 4.9901 XXXZ= -34.4414 YYYX= -1.9101 YYYZ= 0.1946 ZZZX= -1.5096 ZZZY= -0.0947 XXYY= -134.8646 XXZZ= -117.6543 YYZZ= -68.7855 XXYZ= 2.0754 YYXZ= -5.4200 ZZXY= 0.9901 N-N= 2.887289218024D+02 E-N=-1.246693511027D+03 KE= 2.859261178822D+02 Exact polarizability: 91.336 -1.702 74.796 -1.338 0.283 37.919 Approx polarizability: 140.051 -4.665 114.820 -0.440 -0.009 56.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.7539 0.0002 0.0004 0.0004 14.0686 19.3035 Low frequencies --- 161.7231 212.7729 360.9168 Diagonal vibrational polarizability: 27.5941209 9.0278072 14.1036176 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 -- 161.7173 212.7722 360.9161 Red. masses -- 2.3815 2.1926 1.2539 Frc consts -- 0.0367 0.0585 0.0962 IR Inten -- 1.2939 3.2313 45.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.19 0.03 -0.02 -0.04 0.03 0.04 -0.05 2 6 -0.01 0.01 0.06 0.01 0.02 0.04 0.00 0.07 0.01 3 6 -0.01 0.01 0.10 0.02 0.03 0.21 -0.01 0.07 0.01 4 6 -0.01 -0.02 0.06 0.00 0.02 -0.05 -0.02 -0.01 -0.01 5 6 0.01 -0.02 -0.10 -0.01 0.03 -0.16 0.00 -0.03 0.03 6 6 0.08 0.01 -0.10 -0.05 -0.06 0.13 0.02 -0.01 0.00 7 1 0.31 0.11 -0.11 -0.22 -0.38 0.17 -0.01 -0.01 0.00 8 1 0.03 -0.03 -0.27 -0.03 0.08 0.44 0.07 -0.03 0.02 9 1 0.00 -0.05 -0.19 -0.03 0.07 -0.44 0.01 -0.05 0.05 10 1 -0.04 -0.03 0.10 -0.04 0.02 -0.22 -0.06 -0.03 -0.01 11 1 -0.02 0.01 0.02 0.03 0.04 0.32 -0.05 0.09 0.06 12 7 -0.01 -0.04 -0.17 0.01 0.00 -0.09 -0.03 -0.06 0.01 13 1 -0.12 -0.12 -0.12 -0.05 0.02 -0.17 -0.12 -0.42 0.64 14 1 -0.03 -0.10 -0.37 -0.01 0.01 -0.11 0.16 -0.33 -0.42 15 1 0.03 -0.04 0.48 0.01 0.03 -0.18 0.05 0.10 -0.14 16 1 -0.29 0.28 0.22 0.16 -0.13 -0.06 0.07 -0.04 -0.06 4 5 6 A A A Frequencies -- 380.4131 421.6661 501.8137 Red. masses -- 2.0942 2.0762 4.3291 Frc consts -- 0.1786 0.2175 0.6423 IR Inten -- 10.5328 17.2524 7.4074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.03 -0.08 0.05 -0.01 0.00 -0.12 0.02 2 6 0.00 -0.10 0.10 0.05 -0.02 -0.13 -0.20 -0.01 0.03 3 6 0.00 -0.11 0.01 0.05 -0.02 -0.02 0.04 0.11 -0.08 4 6 0.01 0.03 -0.04 0.07 -0.07 0.12 0.13 0.10 0.10 5 6 -0.02 0.06 0.02 -0.02 -0.01 -0.08 0.26 0.02 -0.10 6 6 -0.01 0.06 -0.01 -0.11 -0.06 -0.02 0.07 -0.13 -0.01 7 1 0.06 0.18 -0.02 -0.22 -0.30 0.01 0.03 -0.36 0.02 8 1 -0.09 0.04 -0.15 -0.07 0.04 0.23 -0.10 0.08 0.17 9 1 -0.02 0.07 -0.02 -0.01 0.08 -0.03 0.28 -0.01 0.15 10 1 0.09 0.08 -0.11 0.11 -0.08 0.33 0.03 0.00 0.39 11 1 0.07 -0.15 -0.04 0.02 0.01 0.13 0.21 -0.01 -0.20 12 7 0.02 0.17 -0.04 0.05 0.11 0.03 -0.27 0.05 0.00 13 1 0.16 0.00 0.43 0.24 -0.02 0.46 -0.17 0.04 0.12 14 1 -0.22 0.10 -0.60 0.02 0.05 -0.16 -0.29 0.07 0.05 15 1 -0.08 -0.09 -0.16 -0.09 -0.09 0.28 0.17 0.01 -0.04 16 1 0.02 -0.33 0.00 -0.22 0.35 0.03 0.03 -0.19 0.01 7 8 9 A A A Frequencies -- 520.4537 540.6590 650.3391 Red. masses -- 2.5149 3.1152 1.4390 Frc consts -- 0.4014 0.5365 0.3586 IR Inten -- 16.9661 32.5932 289.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.02 -0.13 0.05 -0.04 0.01 0.00 -0.02 2 6 0.05 0.03 0.12 0.04 0.10 0.25 -0.04 -0.02 -0.08 3 6 -0.06 -0.05 -0.15 0.09 0.09 -0.03 -0.02 -0.01 0.00 4 6 -0.06 0.00 0.17 0.08 -0.08 -0.08 -0.03 0.04 -0.01 5 6 -0.09 0.05 -0.18 0.04 -0.07 0.07 0.03 0.01 0.00 6 6 0.01 0.05 0.02 -0.14 -0.11 -0.09 0.03 0.00 0.00 7 1 0.01 -0.19 0.06 -0.30 -0.15 -0.09 0.00 -0.03 0.01 8 1 0.00 0.14 0.18 -0.06 -0.10 0.04 0.01 0.03 0.04 9 1 -0.08 -0.03 -0.03 0.06 0.06 0.31 0.04 -0.05 0.08 10 1 0.02 -0.01 0.48 0.02 -0.12 -0.03 -0.03 0.03 0.07 11 1 -0.14 -0.05 -0.49 0.02 0.10 -0.27 0.03 -0.01 0.24 12 7 0.08 -0.05 0.02 0.08 0.03 -0.01 0.05 -0.02 0.13 13 1 -0.09 -0.04 -0.16 -0.18 0.09 -0.38 -0.29 0.09 -0.44 14 1 0.06 -0.08 -0.12 -0.11 0.02 -0.35 -0.29 -0.09 -0.69 15 1 0.02 0.13 -0.27 0.02 0.15 -0.06 0.01 -0.06 0.09 16 1 0.18 -0.31 -0.03 -0.32 -0.14 -0.07 0.01 0.13 0.00 10 11 12 A A A Frequencies -- 701.1891 759.0143 791.5227 Red. masses -- 1.3497 1.8253 3.0730 Frc consts -- 0.3910 0.6196 1.1343 IR Inten -- 62.9906 3.3583 8.3185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.02 -0.05 -0.07 0.04 0.20 -0.11 2 6 -0.02 0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.08 0.12 3 6 0.02 0.01 -0.04 -0.08 -0.03 0.01 0.00 -0.18 -0.02 4 6 0.06 -0.06 0.11 -0.10 0.14 0.04 0.07 -0.10 -0.03 5 6 0.02 -0.03 0.05 0.08 0.02 0.08 -0.02 -0.01 0.03 6 6 -0.01 0.00 0.03 0.03 -0.03 -0.08 0.12 0.14 -0.02 7 1 0.02 0.18 0.00 -0.36 -0.21 -0.06 -0.23 -0.18 0.02 8 1 0.02 -0.09 -0.12 0.06 0.11 0.26 0.41 0.16 0.41 9 1 -0.05 0.14 -0.80 0.04 -0.09 -0.29 -0.02 -0.05 0.02 10 1 0.00 -0.02 -0.38 -0.15 0.16 -0.21 0.24 -0.02 -0.01 11 1 -0.02 0.01 -0.23 -0.06 -0.09 -0.34 0.06 -0.19 0.21 12 7 -0.03 0.01 0.04 0.06 -0.01 -0.01 -0.15 0.00 -0.02 13 1 -0.09 0.02 -0.07 0.08 -0.05 0.09 -0.09 0.03 -0.01 14 1 -0.10 -0.01 -0.14 0.12 -0.02 0.06 -0.28 0.07 0.00 15 1 -0.01 0.07 -0.09 0.15 -0.15 0.31 0.06 0.13 0.06 16 1 0.04 -0.04 -0.02 -0.38 0.18 -0.04 -0.17 0.26 -0.10 13 14 15 A A A Frequencies -- 839.1490 902.9202 967.5136 Red. masses -- 1.5301 2.6560 1.3571 Frc consts -- 0.6348 1.2758 0.7485 IR Inten -- 23.5202 5.5002 0.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.20 -0.03 0.00 -0.03 0.05 -0.01 2 6 -0.02 -0.03 -0.09 0.00 0.02 0.01 0.00 -0.01 0.01 3 6 0.02 -0.01 0.18 0.04 0.00 0.01 -0.02 -0.04 -0.02 4 6 0.01 -0.02 -0.03 0.05 0.03 0.01 0.01 0.03 0.13 5 6 0.00 -0.01 -0.03 -0.21 0.12 0.03 0.01 0.02 -0.08 6 6 0.01 0.02 0.00 -0.05 -0.16 -0.07 0.00 -0.05 0.00 7 1 0.03 0.00 0.01 -0.02 -0.05 -0.08 0.10 -0.02 0.00 8 1 0.03 0.01 0.01 0.09 -0.30 -0.15 0.03 -0.10 -0.06 9 1 0.02 -0.03 0.25 -0.21 0.38 0.07 0.06 -0.04 0.50 10 1 0.01 -0.02 -0.03 0.29 0.16 -0.04 -0.06 0.13 -0.80 11 1 -0.07 -0.11 -0.92 0.07 -0.03 -0.10 0.02 -0.04 0.12 12 7 -0.01 0.00 0.04 -0.07 0.00 0.01 0.01 0.00 0.00 13 1 0.02 0.02 0.02 -0.16 -0.01 -0.04 0.05 0.00 0.02 14 1 -0.09 0.00 -0.09 -0.04 -0.03 -0.04 -0.02 0.01 0.00 15 1 -0.03 0.06 -0.06 0.48 0.01 0.28 -0.02 0.09 -0.07 16 1 0.06 0.02 -0.01 0.11 0.22 0.03 0.04 0.00 -0.02 16 17 18 A A A Frequencies -- 983.0854 1009.2256 1054.4215 Red. masses -- 2.2005 2.6532 1.9740 Frc consts -- 1.2530 1.5922 1.2931 IR Inten -- 2.8253 2.8059 3.8501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.01 -0.06 -0.07 -0.05 0.01 0.00 0.17 2 6 -0.01 -0.07 0.00 -0.01 -0.06 0.01 -0.02 -0.01 -0.09 3 6 0.01 -0.07 0.00 0.22 0.16 -0.04 0.02 0.03 0.01 4 6 -0.07 0.14 -0.03 -0.09 0.03 0.04 0.00 -0.02 0.00 5 6 0.02 0.01 0.05 -0.17 -0.03 -0.01 -0.04 0.00 0.09 6 6 0.00 -0.16 0.00 0.13 0.03 0.04 0.02 0.04 -0.19 7 1 0.24 -0.07 -0.01 0.05 -0.07 0.05 -0.11 -0.52 -0.10 8 1 0.16 -0.33 -0.13 0.37 -0.10 0.13 0.01 0.29 0.33 9 1 -0.01 0.04 -0.25 -0.18 -0.32 0.02 -0.06 0.01 -0.04 10 1 0.00 0.12 0.37 -0.22 -0.01 -0.06 0.04 0.04 -0.22 11 1 0.24 -0.19 0.06 0.44 0.05 -0.08 -0.03 0.07 0.11 12 7 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 13 1 0.27 0.04 0.08 0.25 0.08 0.04 0.08 0.03 -0.02 14 1 -0.14 0.09 0.00 -0.27 0.11 -0.06 -0.04 0.01 0.00 15 1 -0.01 0.37 -0.29 -0.17 -0.18 0.05 0.05 0.23 -0.27 16 1 0.17 -0.11 -0.02 -0.25 -0.03 -0.05 0.09 -0.45 0.11 19 20 21 A A A Frequencies -- 1076.7432 1146.0507 1189.3617 Red. masses -- 1.7335 1.2760 1.0628 Frc consts -- 1.1841 0.9874 0.8858 IR Inten -- 5.1198 0.9119 1.8226 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.03 0.01 -0.01 -0.02 0.03 0.00 0.02 2 6 0.00 -0.05 0.02 -0.03 -0.03 0.02 -0.02 -0.02 0.00 3 6 0.08 0.00 -0.01 -0.06 0.06 0.00 -0.02 0.00 0.00 4 6 -0.08 0.00 0.02 0.03 -0.03 -0.01 -0.02 -0.03 0.00 5 6 0.04 -0.06 -0.02 0.01 0.03 -0.01 0.03 0.02 -0.01 6 6 -0.14 0.06 -0.03 0.02 0.00 0.02 0.00 0.02 -0.02 7 1 -0.25 0.19 -0.05 -0.03 0.07 0.01 -0.03 -0.02 -0.01 8 1 -0.37 0.18 -0.09 0.03 -0.02 -0.01 0.30 -0.14 0.06 9 1 0.04 -0.21 0.00 0.02 0.23 0.04 0.05 0.65 0.08 10 1 -0.39 -0.14 -0.04 0.00 -0.05 0.02 -0.52 -0.29 0.02 11 1 0.32 -0.12 0.01 -0.45 0.28 0.03 0.17 -0.11 0.00 12 7 -0.02 -0.03 0.00 0.03 -0.09 0.00 0.01 0.01 0.00 13 1 0.19 0.04 0.06 0.56 0.10 0.09 -0.04 -0.01 -0.01 14 1 -0.23 0.08 -0.04 -0.46 0.17 -0.08 0.08 -0.02 0.01 15 1 0.31 0.15 0.08 0.18 0.08 0.04 -0.17 -0.11 -0.02 16 1 0.26 0.16 0.04 -0.08 0.01 -0.01 -0.02 -0.04 0.01 22 23 24 A A A Frequencies -- 1201.8442 1261.0342 1311.4556 Red. masses -- 1.1414 1.4196 1.9885 Frc consts -- 0.9714 1.3300 2.0150 IR Inten -- 13.4845 19.1236 15.8604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.07 0.02 0.06 0.00 0.02 -0.01 2 6 0.03 0.00 0.06 0.10 0.01 0.00 0.21 0.03 -0.05 3 6 0.00 0.01 0.00 0.01 0.00 0.00 0.08 -0.08 0.00 4 6 -0.01 0.00 0.00 -0.01 0.06 0.00 -0.07 0.01 0.00 5 6 0.00 0.00 0.05 0.04 -0.03 -0.03 0.00 0.04 0.02 6 6 -0.02 0.00 -0.05 -0.07 -0.01 -0.04 0.03 -0.05 0.04 7 1 0.47 -0.38 0.02 -0.35 0.13 -0.07 0.25 -0.06 0.05 8 1 -0.19 0.15 0.03 0.38 -0.30 -0.01 -0.39 0.19 -0.05 9 1 -0.01 0.08 -0.05 0.03 -0.18 -0.01 0.01 0.20 0.02 10 1 -0.05 -0.01 -0.05 0.12 0.12 0.02 -0.31 -0.11 0.02 11 1 -0.08 0.05 -0.06 -0.25 0.15 0.00 -0.29 0.14 0.04 12 7 -0.01 -0.01 0.00 -0.07 -0.02 0.01 -0.12 0.00 0.01 13 1 0.04 0.00 0.02 -0.02 0.01 0.00 -0.17 0.00 -0.01 14 1 -0.12 0.04 -0.02 -0.21 0.06 -0.01 -0.22 0.05 0.00 15 1 -0.33 -0.24 0.03 -0.52 -0.30 -0.06 0.07 0.07 -0.03 16 1 0.47 0.36 0.01 0.12 -0.06 0.05 -0.49 -0.27 -0.07 25 26 27 A A A Frequencies -- 1361.6316 1377.6047 1431.8399 Red. masses -- 1.3180 1.5180 1.8910 Frc consts -- 1.4397 1.6973 2.2842 IR Inten -- 0.7242 5.3751 10.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.00 -0.08 0.00 0.02 0.11 0.11 0.00 2 6 -0.01 0.07 -0.01 0.02 0.02 0.01 -0.12 -0.10 0.02 3 6 -0.07 0.03 0.01 0.02 -0.01 0.00 0.00 0.02 0.00 4 6 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.10 0.00 -0.01 5 6 0.00 -0.06 0.00 -0.02 0.02 -0.01 -0.05 0.10 0.02 6 6 0.01 -0.02 0.02 0.16 -0.09 -0.02 0.03 -0.09 0.00 7 1 0.05 0.00 0.01 -0.62 0.32 -0.08 -0.05 0.06 -0.03 8 1 -0.29 0.15 -0.04 -0.32 0.24 -0.02 -0.33 0.13 -0.05 9 1 0.00 0.23 0.03 -0.02 0.25 0.03 -0.07 -0.41 -0.05 10 1 0.37 0.18 -0.03 0.02 0.01 0.01 -0.37 -0.24 0.01 11 1 0.44 -0.25 -0.02 0.02 -0.01 -0.01 -0.23 0.14 0.01 12 7 0.01 -0.04 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 13 1 0.19 0.04 0.02 0.00 0.00 0.02 -0.05 -0.02 -0.01 14 1 -0.15 0.05 -0.03 -0.03 0.02 0.00 0.17 -0.04 0.03 15 1 -0.34 -0.20 -0.06 -0.15 -0.03 -0.03 -0.44 -0.20 -0.07 16 1 -0.37 -0.15 -0.03 0.43 0.16 0.04 -0.24 -0.11 -0.03 28 29 30 A A A Frequencies -- 1451.4338 1497.3832 1510.4590 Red. masses -- 2.0301 1.0868 1.1062 Frc consts -- 2.5198 1.4357 1.4870 IR Inten -- 17.5167 1.8148 1.5207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 0.03 -0.06 0.04 0.01 -0.04 0.02 2 6 0.10 0.15 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 3 6 -0.13 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.13 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.03 0.11 0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.03 -0.06 -0.04 7 1 -0.06 -0.09 0.00 -0.19 -0.29 0.05 0.29 0.52 -0.09 8 1 0.08 -0.10 -0.07 -0.05 -0.12 -0.33 0.10 0.18 0.59 9 1 -0.05 -0.49 -0.07 0.00 0.00 0.00 0.00 -0.05 -0.01 10 1 -0.38 -0.29 0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.00 11 1 0.40 -0.33 -0.01 -0.03 0.01 0.00 0.03 -0.02 -0.01 12 7 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.18 0.04 0.02 0.01 0.01 -0.01 0.01 0.01 0.00 14 1 -0.26 0.08 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 15 1 0.04 -0.01 0.04 -0.07 0.21 -0.57 -0.04 0.11 -0.33 16 1 0.10 -0.04 0.01 -0.27 0.54 0.09 -0.13 0.31 0.05 31 32 33 A A A Frequencies -- 1655.5588 1686.8404 1725.3659 Red. masses -- 3.5123 1.4342 4.3734 Frc consts -- 5.6719 2.4043 7.6707 IR Inten -- 70.1366 71.1605 88.4218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 2 6 -0.15 0.20 0.00 -0.03 0.00 -0.02 -0.19 0.27 -0.02 3 6 0.18 -0.15 0.00 0.02 0.01 0.00 0.14 -0.23 0.01 4 6 -0.18 -0.16 0.00 -0.08 -0.09 0.00 0.13 0.20 0.00 5 6 0.10 0.20 0.02 0.05 0.10 0.01 -0.10 -0.21 -0.01 6 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.04 0.00 7 1 0.05 -0.08 0.01 0.01 -0.03 0.01 0.01 0.04 -0.01 8 1 0.13 -0.13 -0.04 0.05 -0.06 -0.03 -0.01 0.09 0.08 9 1 0.11 -0.16 -0.04 0.06 -0.08 -0.02 -0.12 0.17 0.04 10 1 0.13 -0.02 -0.03 0.12 0.00 -0.02 -0.33 -0.01 0.03 11 1 -0.12 -0.01 0.03 0.07 -0.01 0.00 -0.35 0.02 0.05 12 7 -0.03 -0.02 0.01 0.09 0.00 -0.02 0.09 -0.04 -0.02 13 1 0.57 0.29 -0.09 -0.53 -0.38 0.20 -0.12 -0.22 0.19 14 1 0.28 -0.26 -0.18 -0.48 0.41 0.26 -0.39 0.30 0.15 15 1 -0.15 -0.15 0.07 0.00 0.00 -0.01 -0.05 -0.12 0.10 16 1 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.01 -0.06 -0.01 34 35 36 A A A Frequencies -- 2975.6256 3008.8122 3055.9971 Red. masses -- 1.0738 1.0652 1.0956 Frc consts -- 5.6019 5.6816 6.0285 IR Inten -- 41.1867 42.6929 42.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.03 -0.06 -0.04 0.06 0.06 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 -0.02 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.01 7 1 -0.03 0.13 0.97 0.00 0.01 0.11 0.00 -0.01 -0.10 8 1 0.07 0.09 -0.07 0.06 0.09 -0.05 -0.03 -0.04 0.02 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 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 -0.01 0.00 0.00 -0.01 0.00 12 7 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 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.05 -0.02 0.18 -0.28 -0.16 0.46 -0.73 -0.36 16 1 0.00 0.02 -0.15 -0.02 -0.11 0.91 0.00 0.06 -0.33 37 38 39 A A A Frequencies -- 3075.9968 3162.1020 3174.9982 Red. masses -- 1.0886 1.0861 1.0888 Frc consts -- 6.0686 6.3986 6.4668 IR Inten -- 37.7550 20.5807 29.7687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.05 -0.01 -0.03 -0.05 0.01 4 6 0.00 0.00 0.00 0.02 -0.05 -0.01 0.02 -0.04 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 6 6 -0.04 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.50 0.75 -0.38 0.01 0.01 -0.01 0.01 0.02 -0.01 9 1 -0.05 0.00 0.00 0.23 0.00 -0.02 0.46 -0.01 -0.04 10 1 0.00 0.00 0.00 -0.29 0.57 0.09 -0.27 0.52 0.08 11 1 0.00 0.01 0.00 -0.35 -0.63 0.09 0.32 0.57 -0.08 12 7 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 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3196.3092 3530.5849 3631.0137 Red. masses -- 1.0968 1.0472 1.0982 Frc consts -- 6.6021 7.6906 8.5308 IR Inten -- 31.1796 5.9262 4.9711 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.85 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.21 -0.43 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.04 0.00 -0.03 0.01 0.08 0.01 13 1 0.00 0.00 0.00 -0.26 0.60 0.28 0.26 -0.57 -0.29 14 1 0.00 0.00 0.00 -0.33 -0.58 0.19 -0.35 -0.59 0.22 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 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 Molecular mass: 95.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 363.039560 741.231503 1060.636050 X 0.999935 0.008909 -0.007044 Y -0.008901 0.999960 0.001245 Z 0.007055 -0.001182 0.999974 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23858 0.11685 0.08166 Rotational constants (GHZ): 4.97120 2.43479 1.70157 Zero-point vibrational energy 367581.6 (Joules/Mol) 87.85410 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.67 306.13 519.28 547.33 606.68 (Kelvin) 722.00 748.82 777.89 935.69 1008.85 1092.05 1138.82 1207.35 1299.10 1392.03 1414.44 1452.05 1517.08 1549.19 1648.91 1711.22 1729.18 1814.34 1886.89 1959.08 1982.06 2060.10 2088.29 2154.40 2173.21 2381.98 2426.98 2482.41 4281.26 4329.00 4396.89 4425.67 4549.55 4568.11 4598.77 5079.72 5224.21 Zero-point correction= 0.140004 (Hartree/Particle) Thermal correction to Energy= 0.146434 Thermal correction to Enthalpy= 0.147378 Thermal correction to Gibbs Free Energy= 0.110163 Sum of electronic and zero-point Energies= -288.636692 Sum of electronic and thermal Energies= -288.630263 Sum of electronic and thermal Enthalpies= -288.629318 Sum of electronic and thermal Free Energies= -288.666534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.889 25.446 78.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 27.148 Vibrational 90.111 19.484 11.611 Vibration 1 0.622 1.889 2.530 Vibration 2 0.644 1.821 2.020 Vibration 3 0.735 1.553 1.118 Vibration 4 0.750 1.512 1.038 Vibration 5 0.784 1.423 0.886 Vibration 6 0.857 1.246 0.654 Vibration 7 0.875 1.205 0.609 Vibration 8 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.213147D-50 -50.671320 -116.675026 Total V=0 0.532239D+14 13.726107 31.605528 Vib (Bot) 0.305881D-63 -63.514448 -146.247421 Vib (Bot) 1 0.124945D+01 0.096720 0.222706 Vib (Bot) 2 0.932426D+00 -0.030385 -0.069965 Vib (Bot) 3 0.507538D+00 -0.294531 -0.678183 Vib (Bot) 4 0.475150D+00 -0.323169 -0.744124 Vib (Bot) 5 0.415887D+00 -0.381024 -0.877341 Vib (Bot) 6 0.326991D+00 -0.485465 -1.117824 Vib (Bot) 7 0.310012D+00 -0.508622 -1.171145 Vib (Bot) 8 0.292858D+00 -0.533343 -1.228068 Vib (V=0) 0.763798D+01 0.882979 2.033133 Vib (V=0) 1 0.184578D+01 0.266181 0.612904 Vib (V=0) 2 0.155803D+01 0.192575 0.443420 Vib (V=0) 3 0.121246D+01 0.083666 0.192649 Vib (V=0) 4 0.118976D+01 0.075459 0.173751 Vib (V=0) 5 0.115036D+01 0.060832 0.140071 Vib (V=0) 6 0.109743D+01 0.040377 0.092971 Vib (V=0) 7 0.108831D+01 0.036752 0.084625 Vib (V=0) 8 0.107945D+01 0.033204 0.076454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364372D+08 7.561544 17.411099 Rotational 0.191242D+06 5.281584 12.161295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026263 0.000011785 0.000028599 2 6 0.000059904 -0.000050790 -0.000043979 3 6 0.000083182 0.000023727 0.000028918 4 6 -0.000072748 -0.000013337 0.000004706 5 6 0.000007143 0.000038430 -0.000027014 6 6 0.000045515 0.000000220 0.000040548 7 1 -0.000007331 -0.000004908 -0.000020877 8 1 -0.000020275 -0.000011182 -0.000000751 9 1 -0.000009846 0.000009082 0.000013981 10 1 0.000003010 0.000011126 -0.000004686 11 1 -0.000017919 -0.000007703 -0.000012623 12 7 -0.000037565 0.000065061 0.000012047 13 1 0.000002841 -0.000035176 -0.000004572 14 1 -0.000011275 -0.000030110 0.000005946 15 1 0.000010622 0.000000101 -0.000019031 16 1 -0.000008994 -0.000006325 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083182 RMS 0.000029002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049740 RMS 0.000013442 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 --- 0.00276 0.00646 0.00818 0.01173 0.01579 Eigenvalues --- 0.01778 0.02111 0.02389 0.02558 0.03741 Eigenvalues --- 0.04148 0.04526 0.05276 0.07545 0.08085 Eigenvalues --- 0.09375 0.10293 0.11112 0.11895 0.12502 Eigenvalues --- 0.13613 0.15063 0.17675 0.18733 0.19613 Eigenvalues --- 0.21836 0.26090 0.27948 0.29185 0.31747 Eigenvalues --- 0.32227 0.33280 0.33618 0.34074 0.35667 Eigenvalues --- 0.35724 0.36003 0.42098 0.45928 0.46069 Eigenvalues --- 0.55032 0.56499 Angle between quadratic step and forces= 62.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032902 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86356 -0.00002 0.00000 -0.00009 -0.00009 2.86347 R2 2.90717 0.00000 0.00000 0.00000 0.00000 2.90717 R3 2.07578 0.00000 0.00000 -0.00001 -0.00001 2.07577 R4 2.08203 0.00000 0.00000 0.00000 0.00000 2.08202 R5 2.55930 0.00002 0.00000 0.00003 0.00003 2.55933 R6 2.63217 0.00005 0.00000 0.00027 0.00027 2.63245 R7 2.75876 -0.00005 0.00000 -0.00015 -0.00015 2.75861 R8 2.05682 -0.00001 0.00000 -0.00004 -0.00004 2.05678 R9 2.54152 0.00000 0.00000 0.00002 0.00002 2.54155 R10 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R11 2.85511 -0.00001 0.00000 -0.00010 -0.00010 2.85501 R12 2.05384 -0.00002 0.00000 -0.00005 -0.00005 2.05379 R13 2.08666 0.00001 0.00000 0.00004 0.00004 2.08670 R14 2.07176 -0.00001 0.00000 -0.00001 -0.00001 2.07176 R15 1.91518 0.00001 0.00000 0.00008 0.00008 1.91527 R16 1.91606 0.00001 0.00000 0.00007 0.00007 1.91613 A1 1.95875 -0.00001 0.00000 -0.00014 -0.00014 1.95860 A2 1.93027 0.00002 0.00000 0.00023 0.00023 1.93050 A3 1.87834 0.00000 0.00000 0.00005 0.00005 1.87838 A4 1.92016 -0.00001 0.00000 -0.00007 -0.00007 1.92010 A5 1.92091 0.00000 0.00000 -0.00001 -0.00001 1.92090 A6 1.85196 0.00000 0.00000 -0.00005 -0.00005 1.85191 A7 2.08624 0.00002 0.00000 0.00003 0.00003 2.08627 A8 2.01674 -0.00003 0.00000 -0.00012 -0.00012 2.01662 A9 2.16997 0.00001 0.00000 0.00004 0.00004 2.17001 A10 2.10203 -0.00002 0.00000 -0.00013 -0.00013 2.10190 A11 2.10110 -0.00001 0.00000 -0.00009 -0.00009 2.10101 A12 2.07872 0.00003 0.00000 0.00024 0.00024 2.07896 A13 2.12605 0.00002 0.00000 0.00009 0.00009 2.12615 A14 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A15 2.10136 -0.00002 0.00000 -0.00013 -0.00013 2.10123 A16 2.08377 0.00000 0.00000 -0.00011 -0.00011 2.08366 A17 2.11794 -0.00001 0.00000 -0.00007 -0.00007 2.11787 A18 2.07892 0.00001 0.00000 0.00016 0.00016 2.07908 A19 1.95008 -0.00001 0.00000 -0.00013 -0.00013 1.94995 A20 1.90232 0.00000 0.00000 -0.00005 -0.00005 1.90228 A21 1.91177 -0.00001 0.00000 -0.00008 -0.00008 1.91169 A22 1.90165 0.00002 0.00000 0.00021 0.00021 1.90186 A23 1.94351 0.00001 0.00000 0.00023 0.00023 1.94375 A24 1.85146 -0.00001 0.00000 -0.00019 -0.00019 1.85127 A25 2.01153 -0.00003 0.00000 -0.00057 -0.00057 2.01096 A26 2.00720 0.00001 0.00000 -0.00028 -0.00028 2.00692 A27 1.94728 -0.00001 0.00000 -0.00049 -0.00049 1.94679 D1 0.53063 0.00001 0.00000 0.00040 0.00040 0.53103 D2 -2.75757 0.00000 0.00000 0.00005 0.00005 -2.75753 D3 2.68212 0.00000 0.00000 0.00038 0.00038 2.68250 D4 -0.60608 -0.00001 0.00000 0.00003 0.00003 -0.60605 D5 -1.58536 0.00000 0.00000 0.00047 0.00047 -1.58489 D6 1.40963 0.00000 0.00000 0.00011 0.00011 1.40974 D7 -0.76440 0.00000 0.00000 -0.00056 -0.00056 -0.76497 D8 1.33815 0.00001 0.00000 -0.00041 -0.00041 1.33774 D9 -2.92643 -0.00001 0.00000 -0.00071 -0.00071 -2.92714 D10 -2.92156 -0.00001 0.00000 -0.00071 -0.00071 -2.92227 D11 -0.81901 0.00000 0.00000 -0.00056 -0.00056 -0.81957 D12 1.19960 -0.00002 0.00000 -0.00086 -0.00086 1.19873 D13 1.32695 0.00000 0.00000 -0.00060 -0.00060 1.32635 D14 -2.85368 0.00001 0.00000 -0.00045 -0.00045 -2.85413 D15 -0.83508 -0.00001 0.00000 -0.00075 -0.00075 -0.83583 D16 -0.02625 0.00000 0.00000 -0.00016 -0.00016 -0.02641 D17 3.05939 0.00000 0.00000 0.00005 0.00005 3.05944 D18 -3.00756 0.00000 0.00000 0.00024 0.00024 -3.00732 D19 0.07808 0.00001 0.00000 0.00045 0.00045 0.07853 D20 0.70673 0.00001 0.00000 0.00106 0.00106 0.70780 D21 3.00976 -0.00001 0.00000 -0.00058 -0.00058 3.00918 D22 -2.58939 0.00001 0.00000 0.00069 0.00069 -2.58870 D23 -0.28636 -0.00002 0.00000 -0.00096 -0.00096 -0.28732 D24 -0.24315 0.00000 0.00000 0.00008 0.00008 -0.24308 D25 2.91512 0.00000 0.00000 -0.00011 -0.00011 2.91501 D26 2.95368 0.00000 0.00000 -0.00012 -0.00012 2.95356 D27 -0.17124 0.00000 0.00000 -0.00030 -0.00030 -0.17154 D28 -0.04926 -0.00001 0.00000 -0.00028 -0.00028 -0.04954 D29 -3.11356 0.00000 0.00000 0.00005 0.00005 -3.11351 D30 3.07523 0.00000 0.00000 -0.00009 -0.00009 3.07513 D31 0.01093 0.00000 0.00000 0.00024 0.00024 0.01117 D32 0.55257 0.00001 0.00000 0.00054 0.00054 0.55311 D33 -1.55037 0.00001 0.00000 0.00053 0.00053 -1.54984 D34 2.69663 0.00000 0.00000 0.00050 0.00050 2.69713 D35 -2.66457 0.00000 0.00000 0.00020 0.00020 -2.66437 D36 1.51567 0.00000 0.00000 0.00020 0.00020 1.51586 D37 -0.52052 -0.00001 0.00000 0.00017 0.00017 -0.52035 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-8.737910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5384 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3543 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3449 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5109 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1042 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0135 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0139 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2279 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.5962 -DE/DX = 0.0 ! ! A3 A(2,1,16) 107.6208 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.0173 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.0599 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.1097 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5327 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.5508 -DE/DX = 0.0 ! ! A9 A(3,2,12) 124.3302 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4373 -DE/DX = 0.0 ! ! A11 A(2,3,11) 120.3842 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.1022 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.8138 -DE/DX = 0.0 ! ! A14 A(3,4,10) 117.7804 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.3988 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3914 -DE/DX = 0.0 ! ! A17 A(4,5,9) 121.3493 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.1135 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7313 -DE/DX = 0.0 ! ! A20 A(1,6,7) 108.9951 -DE/DX = 0.0 ! ! A21 A(1,6,8) 109.5364 -DE/DX = 0.0 ! ! A22 A(5,6,7) 108.9566 -DE/DX = 0.0 ! ! A23 A(5,6,8) 111.3552 -DE/DX = 0.0 ! ! A24 A(7,6,8) 106.081 -DE/DX = 0.0 ! ! A25 A(2,12,13) 115.2524 -DE/DX = 0.0 ! ! A26 A(2,12,14) 115.0041 -DE/DX = 0.0 ! ! A27 A(13,12,14) 111.5712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4026 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -157.9973 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 153.6742 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) -34.7257 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -90.8344 -DE/DX = 0.0 ! ! D6 D(16,1,2,12) 80.7657 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -43.7971 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 76.6704 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -167.6722 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -167.3931 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) -46.9256 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) 68.7318 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 76.0286 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) -163.5039 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) -47.8465 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.5041 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 175.2901 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -172.3206 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 4.4736 -DE/DX = 0.0 ! ! D20 D(1,2,12,13) 40.4928 -DE/DX = 0.0 ! ! D21 D(1,2,12,14) 172.4466 -DE/DX = 0.0 ! ! D22 D(3,2,12,13) -148.3609 -DE/DX = 0.0 ! ! D23 D(3,2,12,14) -16.4071 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -13.9316 -DE/DX = 0.0 ! ! D25 D(2,3,4,10) 167.0239 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 169.2334 -DE/DX = 0.0 ! ! D27 D(11,3,4,10) -9.8111 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -2.8224 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.3938 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) 176.1974 -DE/DX = 0.0 ! ! D31 D(10,4,5,9) 0.6261 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 31.6602 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -88.8298 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) 154.5054 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -152.6687 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) 86.8413 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:05:08 2019.