Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69963/Gau-25617.inp -scrdir=/home/scan-user-1/run/69963/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25618. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3689826.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- shukyi_freq_pyridium -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.4155 0.00012 0. C 0.71663 1.2118 -0.00001 C -0.66705 1.19017 0.00001 C -0.66685 -1.19028 -0.00001 C 0.71687 -1.21167 0.00001 H 2.50071 0.00024 0. H 1.23408 2.16378 -0.00001 H -1.28571 2.07936 0.00001 H -2.32592 -0.0002 -0.00001 H -1.28531 -2.0796 0.00001 H 1.23443 -2.16358 0.00002 N -1.30899 -0.00012 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 estimate D2E/DX2 ! ! R2 R(1,5) 1.3988 estimate D2E/DX2 ! ! R3 R(1,6) 1.0852 estimate D2E/DX2 ! ! R4 R(2,3) 1.3839 estimate D2E/DX2 ! ! R5 R(2,7) 1.0835 estimate D2E/DX2 ! ! R6 R(3,8) 1.0832 estimate D2E/DX2 ! ! R7 R(3,12) 1.3524 estimate D2E/DX2 ! ! R8 R(4,5) 1.3839 estimate D2E/DX2 ! ! R9 R(4,10) 1.0832 estimate D2E/DX2 ! ! R10 R(4,12) 1.3523 estimate D2E/DX2 ! ! R11 R(5,11) 1.0835 estimate D2E/DX2 ! ! R12 R(9,12) 1.0169 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0598 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9688 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.9715 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0797 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.4986 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.4217 estimate D2E/DX2 ! ! A7 A(2,3,8) 123.9329 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.2342 estimate D2E/DX2 ! ! A9 A(8,3,12) 116.8328 estimate D2E/DX2 ! ! A10 A(5,4,10) 123.9298 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.2349 estimate D2E/DX2 ! ! A12 A(10,4,12) 116.8353 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.0791 estimate D2E/DX2 ! ! A14 A(1,5,11) 121.5014 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.4194 estimate D2E/DX2 ! ! A16 A(3,12,4) 123.3122 estimate D2E/DX2 ! ! A17 A(3,12,9) 118.3432 estimate D2E/DX2 ! ! A18 A(4,12,9) 118.3445 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0008 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0011 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -179.9996 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9994 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9998 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.002 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.0006 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 179.9989 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0014 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9989 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 179.9998 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0005 estimate D2E/DX2 ! ! D17 D(10,4,5,1) -179.9994 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0013 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0017 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9989 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0005 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9992 estimate D2E/DX2 ! ! D23 D(10,4,12,3) 179.9983 estimate D2E/DX2 ! ! D24 D(10,4,12,9) -0.0014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415503 0.000117 -0.000002 2 6 0 0.716634 1.211802 -0.000008 3 6 0 -0.667048 1.190172 0.000013 4 6 0 -0.666845 -1.190275 -0.000011 5 6 0 0.716865 -1.211670 0.000008 6 1 0 2.500706 0.000240 0.000002 7 1 0 1.234076 2.163775 -0.000014 8 1 0 -1.285707 2.079361 0.000014 9 1 0 -2.325918 -0.000204 -0.000005 10 1 0 -1.285305 -2.079604 0.000005 11 1 0 1.234431 -2.163576 0.000019 12 7 0 -1.308992 -0.000123 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.398593 1.383851 0.000000 4 C 2.398584 2.772001 2.380447 0.000000 5 C 1.398758 2.423472 2.772014 1.383875 0.000000 6 H 1.085203 2.156570 3.383874 3.383889 2.156575 7 H 2.171251 1.083512 2.135925 3.855276 3.414841 8 H 3.408781 2.182207 1.083234 3.327688 3.852425 9 H 3.741421 3.275070 2.041775 2.041762 3.275084 10 H 3.408754 3.852417 3.327713 1.083235 2.182199 11 H 2.171256 3.414863 3.855288 2.135923 1.083513 12 N 2.724495 2.360492 1.352366 1.352337 2.360496 6 7 8 9 10 6 H 0.000000 7 H 2.507037 0.000000 8 H 4.319684 2.521197 0.000000 9 H 4.826624 4.166097 2.325216 0.000000 10 H 4.319679 4.934931 4.158965 2.325248 0.000000 11 H 2.507100 4.327351 4.934938 4.166085 2.521135 12 N 3.809698 3.339109 2.079614 1.016926 2.079616 11 12 11 H 0.000000 12 N 3.339091 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415503 0.000117 -0.000002 2 6 0 0.716634 1.211802 -0.000008 3 6 0 -0.667048 1.190172 0.000013 4 6 0 -0.666845 -1.190275 -0.000011 5 6 0 0.716865 -1.211670 0.000008 6 1 0 2.500706 0.000240 0.000002 7 1 0 1.234076 2.163775 -0.000014 8 1 0 -1.285707 2.079361 0.000014 9 1 0 -2.325918 -0.000204 -0.000005 10 1 0 -1.285305 -2.079604 0.000005 11 1 0 1.234431 -2.163576 0.000019 12 7 0 -1.308992 -0.000123 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829715 5.6657620 2.8618834 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9892052285 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 7423590 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060841 A.U. after 12 cycles Convg = 0.7568D-08 -V/T = 2.0101 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57743 -0.57430 -0.50846 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22788 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34488 0.36224 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40258 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22931 1.27443 Alpha virt. eigenvalues -- 1.49191 1.52416 1.55291 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76524 1.77667 Alpha virt. eigenvalues -- 1.81694 1.87603 1.91153 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13625 2.15861 2.16484 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26425 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60425 2.61722 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03179 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32201 3.75443 3.86414 3.94837 Alpha virt. eigenvalues -- 3.98239 4.13669 4.22308 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757768 0.514044 -0.034427 -0.034428 0.514063 0.381155 2 C 0.514044 4.781468 0.544357 -0.035859 -0.018851 -0.034071 3 C -0.034427 0.544357 4.712210 -0.053551 -0.035859 0.004485 4 C -0.034428 -0.035859 -0.053551 4.712209 0.544335 0.004485 5 C 0.514063 -0.018851 -0.035859 0.544335 4.781470 -0.034070 6 H 0.381155 -0.034071 0.004485 0.004485 -0.034070 0.496728 7 H -0.026763 0.384672 -0.034465 0.000292 0.003881 -0.004563 8 H 0.003233 -0.024923 0.382043 0.003086 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027775 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003086 0.382042 -0.024925 -0.000107 11 H -0.026762 0.003881 0.000292 -0.034465 0.384671 -0.004562 12 N -0.042681 -0.013210 0.360850 0.360865 -0.013209 -0.000012 7 8 9 10 11 12 1 C -0.026763 0.003233 -0.000052 0.003233 -0.026762 -0.042681 2 C 0.384672 -0.024923 0.003910 0.000146 0.003881 -0.013210 3 C -0.034465 0.382043 -0.027775 0.003086 0.000292 0.360850 4 C 0.000292 0.003086 -0.027776 0.382042 -0.034465 0.360865 5 C 0.003881 0.000146 0.003910 -0.024925 0.384671 -0.013209 6 H -0.004563 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487323 -0.003080 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003080 0.473720 -0.004809 -0.000135 0.000009 -0.040613 9 H -0.000105 -0.004809 0.358386 -0.004809 -0.000105 0.357163 10 H 0.000009 -0.000135 -0.004809 0.473719 -0.003080 -0.040611 11 H -0.000109 0.000009 -0.000105 -0.003080 0.487323 0.003386 12 N 0.003386 -0.040613 0.357163 -0.040611 0.003386 6.537274 Mulliken atomic charges: 1 1 C -0.008383 2 C -0.105565 3 C 0.178756 4 C 0.178765 5 C -0.105562 6 H 0.190624 7 H 0.189521 8 H 0.211430 9 H 0.342049 10 H 0.211432 11 H 0.189521 12 N -0.472587 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182241 2 C 0.083957 3 C 0.390185 4 C 0.390197 5 C 0.083958 12 N -0.130538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8728 Y= -0.0002 Z= 0.0000 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7633 YY= -20.5243 ZZ= -35.4044 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4674 YY= 3.7063 ZZ= -11.1737 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2138 YYY= -0.0015 ZZZ= 0.0000 XYY= -2.8392 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.7583 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6029 YYYY= -204.3942 ZZZZ= -34.0053 XXXY= 0.0024 XXXZ= 0.0001 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6975 XXZZ= -51.4838 YYZZ= -53.7618 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159892052285D+02 E-N=-9.985016727004D+02 KE= 2.461911661195D+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 -0.000027719 0.000012669 0.000000356 2 6 -0.000045276 -0.000029148 0.000001795 3 6 0.000065465 0.000011272 -0.000003623 4 6 0.000087182 -0.000027996 0.000003470 5 6 -0.000066625 0.000017949 -0.000001736 6 1 0.000027462 -0.000002002 -0.000000265 7 1 0.000053589 -0.000012862 0.000000175 8 1 -0.000016389 -0.000009495 0.000000464 9 1 0.000040053 -0.000000932 0.000000174 10 1 -0.000019643 0.000012361 -0.000001262 11 1 0.000056864 0.000014954 -0.000000090 12 7 -0.000154963 0.000013230 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154963 RMS 0.000039216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064736 RMS 0.000023308 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02105 0.02146 0.02193 0.02211 0.02266 Eigenvalues --- 0.02310 0.02312 0.02317 0.02322 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35373 0.35573 Eigenvalues --- 0.35573 0.35606 0.35606 0.42874 0.43379 Eigenvalues --- 0.44832 0.46625 0.48402 0.52237 0.53993 RFO step: Lambda=-1.30945864D-07 EMin= 2.10501161D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016019 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64332 -0.00005 0.00000 -0.00012 -0.00012 2.64320 R2 2.64327 -0.00004 0.00000 -0.00009 -0.00009 2.64318 R3 2.05074 0.00003 0.00000 0.00008 0.00008 2.05081 R4 2.61510 0.00001 0.00000 0.00001 0.00001 2.61511 R5 2.04754 0.00001 0.00000 0.00004 0.00004 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55560 0.00004 0.00000 0.00008 0.00008 2.55568 R8 2.61515 -0.00001 0.00000 -0.00001 -0.00001 2.61513 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55555 0.00005 0.00000 0.00010 0.00010 2.55565 R11 2.04754 0.00001 0.00000 0.00004 0.00004 2.04758 R12 1.92171 -0.00004 0.00000 -0.00009 -0.00009 1.92162 A1 2.09544 0.00001 0.00000 -0.00001 -0.00001 2.09543 A2 2.09385 0.00000 0.00000 0.00002 0.00002 2.09387 A3 2.09390 -0.00001 0.00000 -0.00001 -0.00001 2.09389 A4 2.07833 0.00001 0.00000 0.00003 0.00003 2.07836 A5 2.12055 -0.00006 0.00000 -0.00036 -0.00036 2.12019 A6 2.08430 0.00005 0.00000 0.00033 0.00033 2.08463 A7 2.16304 0.00001 0.00000 0.00009 0.00009 2.16313 A8 2.08103 0.00001 0.00000 0.00006 0.00006 2.08109 A9 2.03912 -0.00002 0.00000 -0.00015 -0.00015 2.03897 A10 2.16298 0.00002 0.00000 0.00012 0.00012 2.16310 A11 2.08104 0.00001 0.00000 0.00006 0.00006 2.08110 A12 2.03916 -0.00003 0.00000 -0.00018 -0.00018 2.03898 A13 2.07832 0.00001 0.00000 0.00004 0.00004 2.07836 A14 2.12060 -0.00006 0.00000 -0.00038 -0.00038 2.12022 A15 2.08426 0.00005 0.00000 0.00035 0.00035 2.08461 A16 2.15220 -0.00005 0.00000 -0.00017 -0.00017 2.15203 A17 2.06548 0.00002 0.00000 0.00009 0.00009 2.06557 A18 2.06550 0.00002 0.00000 0.00008 0.00008 2.06558 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D18 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D23 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D24 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000633 0.000060 NO RMS Displacement 0.000160 0.000040 NO Predicted change in Energy=-6.547279D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415452 0.000122 0.000002 2 6 0 0.716607 1.211749 0.000002 3 6 0 -0.667081 1.190154 -0.000005 4 6 0 -0.666873 -1.190266 0.000009 5 6 0 0.716831 -1.211621 0.000002 6 1 0 2.500696 0.000231 0.000001 7 1 0 1.234392 2.163560 0.000002 8 1 0 -1.285799 2.079305 -0.000006 9 1 0 -2.326028 -0.000207 0.000001 10 1 0 -1.285414 -2.079541 0.000010 11 1 0 1.234766 -2.163350 0.000000 12 7 0 -1.309149 -0.000121 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398723 0.000000 3 C 2.398567 1.383857 0.000000 4 C 2.398562 2.771948 2.380420 0.000000 5 C 1.398711 2.423370 2.771955 1.383868 0.000000 6 H 1.085244 2.156560 3.383893 3.383900 2.156562 7 H 2.171001 1.083534 2.136146 3.855251 3.414632 8 H 3.408777 2.182265 1.083236 3.327637 3.852365 9 H 3.741480 3.275128 2.041828 2.041821 3.275135 10 H 3.408765 3.852360 3.327648 1.083237 2.182263 11 H 2.171003 3.414642 3.855257 2.136146 1.083533 12 N 2.724601 2.360575 1.352407 1.352392 2.360577 6 7 8 9 10 6 H 0.000000 7 H 2.506695 0.000000 8 H 4.319733 2.521599 0.000000 9 H 4.826724 4.166351 2.325177 0.000000 10 H 4.319732 4.934909 4.158846 2.325189 0.000000 11 H 2.506723 4.326909 4.934913 4.166345 2.521573 12 N 3.809845 3.339329 2.079557 1.016879 2.079555 11 12 11 H 0.000000 12 N 3.339320 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415494 0.000048 0.000000 2 6 0 0.716713 1.211712 0.000000 3 6 0 -0.666977 1.190189 -0.000007 4 6 0 -0.666893 -1.190231 0.000007 5 6 0 0.716809 -1.211658 0.000000 6 1 0 2.500739 0.000100 -0.000001 7 1 0 1.234548 2.163496 0.000000 8 1 0 -1.285648 2.079373 -0.000008 9 1 0 -2.325985 -0.000085 -0.000001 10 1 0 -1.285481 -2.079473 0.000008 11 1 0 1.234695 -2.163414 -0.000002 12 7 0 -1.309107 -0.000052 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7833788 5.6653462 2.8618770 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9888440026 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060912 A.U. after 6 cycles Convg = 0.2770D-08 -V/T = 2.0101 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 0.000009363 0.000005659 -0.000000200 2 6 -0.000028119 0.000014480 -0.000000628 3 6 0.000020631 0.000012210 0.000001234 4 6 0.000031196 -0.000021301 -0.000000977 5 6 -0.000038114 -0.000019221 0.000000604 6 1 -0.000001669 -0.000000906 0.000000090 7 1 0.000006679 -0.000003928 -0.000000016 8 1 -0.000003053 -0.000000374 -0.000000251 9 1 0.000003534 -0.000000475 0.000000088 10 1 -0.000004355 0.000001440 0.000000190 11 1 0.000008172 0.000004726 0.000000086 12 7 -0.000004263 0.000007690 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038114 RMS 0.000012042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024631 RMS 0.000006772 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.10D-08 DEPred=-6.55D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.37D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.02105 0.02146 0.02193 0.02211 0.02269 Eigenvalues --- 0.02310 0.02312 0.02317 0.02322 0.12954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.21980 0.22000 0.23671 0.35435 0.35567 Eigenvalues --- 0.35573 0.35606 0.35639 0.43364 0.43700 Eigenvalues --- 0.44559 0.46607 0.50693 0.51622 0.53965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09219 -0.09219 Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64320 0.00001 -0.00001 0.00003 0.00002 2.64322 R2 2.64318 0.00002 -0.00001 0.00004 0.00003 2.64321 R3 2.05081 0.00000 0.00001 -0.00001 0.00000 2.05081 R4 2.61511 -0.00002 0.00000 -0.00004 -0.00004 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55568 0.00001 0.00001 0.00002 0.00003 2.55571 R8 2.61513 -0.00002 0.00000 -0.00006 -0.00006 2.61508 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R10 2.55565 0.00002 0.00001 0.00003 0.00004 2.55569 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92162 0.00000 -0.00001 -0.00001 -0.00001 1.92161 A1 2.09543 0.00001 0.00000 0.00004 0.00004 2.09546 A2 2.09387 0.00000 0.00000 -0.00001 -0.00001 2.09386 A3 2.09389 0.00000 0.00000 -0.00002 -0.00002 2.09386 A4 2.07836 0.00000 0.00000 -0.00002 -0.00002 2.07835 A5 2.12019 -0.00001 -0.00003 -0.00003 -0.00007 2.12013 A6 2.08463 0.00001 0.00003 0.00005 0.00008 2.08471 A7 2.16313 0.00001 0.00001 0.00003 0.00004 2.16316 A8 2.08109 -0.00001 0.00001 -0.00003 -0.00002 2.08107 A9 2.03897 0.00000 -0.00001 0.00000 -0.00002 2.03895 A10 2.16310 0.00001 0.00001 0.00004 0.00005 2.16316 A11 2.08110 -0.00001 0.00001 -0.00003 -0.00002 2.08107 A12 2.03898 0.00000 -0.00002 -0.00001 -0.00003 2.03896 A13 2.07836 0.00000 0.00000 -0.00002 -0.00001 2.07835 A14 2.12022 -0.00001 -0.00004 -0.00005 -0.00008 2.12014 A15 2.08461 0.00001 0.00003 0.00006 0.00009 2.08470 A16 2.15203 0.00001 -0.00002 0.00005 0.00004 2.15207 A17 2.06557 0.00000 0.00001 -0.00002 -0.00002 2.06556 A18 2.06558 -0.00001 0.00001 -0.00003 -0.00002 2.06556 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D19 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000134 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-4.416407D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415415 0.000124 0.000001 2 6 0 0.716587 1.211772 -0.000001 3 6 0 -0.667079 1.190180 0.000000 4 6 0 -0.666867 -1.190297 0.000003 5 6 0 0.716807 -1.211644 0.000004 6 1 0 2.500659 0.000226 0.000001 7 1 0 1.234453 2.163539 -0.000003 8 1 0 -1.285828 2.079311 -0.000001 9 1 0 -2.326002 -0.000209 0.000002 10 1 0 -1.285452 -2.079544 0.000005 11 1 0 1.234837 -2.163323 0.000006 12 7 0 -1.309130 -0.000119 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.398544 1.383834 0.000000 4 C 2.398542 2.771982 2.380477 0.000000 5 C 1.398727 2.423416 2.771985 1.383839 0.000000 6 H 1.085244 2.156561 3.383866 3.383869 2.156561 7 H 2.170970 1.083534 2.136177 3.855287 3.414648 8 H 3.408773 2.182268 1.083239 3.327680 3.852394 9 H 3.741417 3.275094 2.041825 2.041823 3.275097 10 H 3.408769 3.852392 3.327684 1.083239 2.182267 11 H 2.170970 3.414652 3.855290 2.136178 1.083534 12 N 2.724545 2.360553 1.352421 1.352415 2.360554 6 7 8 9 10 6 H 0.000000 7 H 2.506631 0.000000 8 H 4.319732 2.521689 0.000000 9 H 4.826661 4.166371 2.325159 0.000000 10 H 4.319731 4.934945 4.158856 2.325163 0.000000 11 H 2.506641 4.326862 4.934947 4.166369 2.521680 12 N 3.809789 3.339347 2.079561 1.016871 2.079560 11 12 11 H 0.000000 12 N 3.339344 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415463 0.000022 0.000000 2 6 0 0.716723 1.211721 -0.000003 3 6 0 -0.666944 1.190229 -0.000001 4 6 0 -0.666905 -1.190248 0.000001 5 6 0 0.716767 -1.211696 0.000003 6 1 0 2.500707 0.000045 0.000000 7 1 0 1.234658 2.163450 -0.000005 8 1 0 -1.285629 2.079405 -0.000003 9 1 0 -2.325954 -0.000039 0.000000 10 1 0 -1.285554 -2.079451 0.000003 11 1 0 1.234728 -2.163412 0.000005 12 7 0 -1.309082 -0.000024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831932 5.6655134 2.8618742 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9886648188 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 5 cycles Convg = 0.8495D-08 -V/T = 2.0101 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 0.000003374 0.000001948 0.000000086 2 6 0.000000618 0.000003723 0.000000134 3 6 -0.000001864 -0.000001783 -0.000000236 4 6 0.000002112 -0.000001991 0.000000257 5 6 -0.000003103 -0.000005233 -0.000000178 6 1 -0.000001463 -0.000000288 -0.000000024 7 1 -0.000000146 -0.000001083 -0.000000011 8 1 -0.000001001 -0.000000932 0.000000062 9 1 -0.000002304 -0.000000211 0.000000016 10 1 -0.000001403 0.000001334 -0.000000041 11 1 0.000000332 0.000001338 -0.000000009 12 7 0.000004847 0.000003179 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 RMS 0.000001912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004074 RMS 0.000001126 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.79D-09 DEPred=-4.42D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.18D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.02105 0.02146 0.02193 0.02211 0.02272 Eigenvalues --- 0.02310 0.02313 0.02317 0.02322 0.11600 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16207 Eigenvalues --- 0.21946 0.22000 0.23432 0.35456 0.35573 Eigenvalues --- 0.35606 0.35621 0.35703 0.43369 0.44257 Eigenvalues --- 0.45552 0.46333 0.50145 0.51966 0.54229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10381 -0.11031 0.00650 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64322 0.00000 0.00000 0.00000 0.00001 2.64322 R2 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R3 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R4 2.61507 0.00000 0.00000 0.00001 0.00000 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R8 2.61508 0.00000 -0.00001 0.00000 0.00000 2.61507 R9 2.04703 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92161 0.00000 0.00000 0.00001 0.00000 1.92161 A1 2.09546 0.00000 0.00000 0.00000 0.00001 2.09547 A2 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A3 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A4 2.07835 0.00000 0.00000 0.00000 -0.00001 2.07834 A5 2.12013 0.00000 0.00000 0.00000 0.00000 2.12012 A6 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A7 2.16316 0.00000 0.00000 0.00001 0.00001 2.16318 A8 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A9 2.03895 0.00000 0.00000 -0.00001 -0.00001 2.03894 A10 2.16316 0.00000 0.00000 0.00001 0.00002 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03896 0.00000 0.00000 -0.00001 -0.00001 2.03894 A13 2.07835 0.00000 0.00000 0.00000 0.00000 2.07834 A14 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A15 2.08470 0.00000 0.00001 0.00001 0.00001 2.08472 A16 2.15207 0.00000 0.00001 0.00000 0.00001 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06556 0.00000 0.00000 0.00000 -0.00001 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.344836D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3987 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0612 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9692 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0805 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4744 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.4451 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9402 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2366 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8232 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9397 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.2368 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8236 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0804 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.4748 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.4448 -DE/DX = 0.0 ! ! A16 A(3,12,4) 123.3045 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.3476 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3479 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -180.0001 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0001 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -180.0001 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) -180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0002 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0001 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -180.0 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415415 0.000124 0.000001 2 6 0 0.716587 1.211772 -0.000001 3 6 0 -0.667079 1.190180 0.000000 4 6 0 -0.666867 -1.190297 0.000003 5 6 0 0.716807 -1.211644 0.000004 6 1 0 2.500659 0.000226 0.000001 7 1 0 1.234453 2.163539 -0.000003 8 1 0 -1.285828 2.079311 -0.000001 9 1 0 -2.326002 -0.000209 0.000002 10 1 0 -1.285452 -2.079544 0.000005 11 1 0 1.234837 -2.163323 0.000006 12 7 0 -1.309130 -0.000119 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.398544 1.383834 0.000000 4 C 2.398542 2.771982 2.380477 0.000000 5 C 1.398727 2.423416 2.771985 1.383839 0.000000 6 H 1.085244 2.156561 3.383866 3.383869 2.156561 7 H 2.170970 1.083534 2.136177 3.855287 3.414648 8 H 3.408773 2.182268 1.083239 3.327680 3.852394 9 H 3.741417 3.275094 2.041825 2.041823 3.275097 10 H 3.408769 3.852392 3.327684 1.083239 2.182267 11 H 2.170970 3.414652 3.855290 2.136178 1.083534 12 N 2.724545 2.360553 1.352421 1.352415 2.360554 6 7 8 9 10 6 H 0.000000 7 H 2.506631 0.000000 8 H 4.319732 2.521689 0.000000 9 H 4.826661 4.166371 2.325159 0.000000 10 H 4.319731 4.934945 4.158856 2.325163 0.000000 11 H 2.506641 4.326862 4.934947 4.166369 2.521680 12 N 3.809789 3.339347 2.079561 1.016871 2.079560 11 12 11 H 0.000000 12 N 3.339344 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415463 0.000022 0.000000 2 6 0 0.716723 1.211721 -0.000003 3 6 0 -0.666944 1.190229 -0.000001 4 6 0 -0.666905 -1.190248 0.000001 5 6 0 0.716767 -1.211696 0.000003 6 1 0 2.500707 0.000045 0.000000 7 1 0 1.234658 2.163450 -0.000005 8 1 0 -1.285629 2.079405 -0.000003 9 1 0 -2.325954 -0.000039 0.000000 10 1 0 -1.285554 -2.079451 0.000003 11 1 0 1.234728 -2.163412 0.000005 12 7 0 -1.309082 -0.000024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831932 5.6655134 2.8618742 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21400 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34488 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38783 0.39754 0.40258 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78772 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05615 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49192 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16470 2.19600 2.20173 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60414 2.61735 2.83153 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757776 0.514058 -0.034422 -0.034422 0.514062 0.381148 2 C 0.514058 4.781445 0.544374 -0.035866 -0.018861 -0.034069 3 C -0.034422 0.544374 4.712184 -0.053537 -0.035866 0.004486 4 C -0.034422 -0.035866 -0.053537 4.712184 0.544370 0.004486 5 C 0.514062 -0.018861 -0.035866 0.544370 4.781445 -0.034069 6 H 0.381148 -0.034069 0.004486 0.004486 -0.034069 0.496743 7 H -0.026778 0.384662 -0.034452 0.000292 0.003884 -0.004567 8 H 0.003233 -0.024918 0.382042 0.003086 0.000146 -0.000107 9 H -0.000051 0.003909 -0.027770 -0.027770 0.003909 0.000013 10 H 0.003233 0.000146 0.003086 0.382042 -0.024918 -0.000107 11 H -0.026777 0.003884 0.000292 -0.034452 0.384662 -0.004567 12 N -0.042681 -0.013199 0.360815 0.360818 -0.013199 -0.000012 7 8 9 10 11 12 1 C -0.026778 0.003233 -0.000051 0.003233 -0.026777 -0.042681 2 C 0.384662 -0.024918 0.003909 0.000146 0.003884 -0.013199 3 C -0.034452 0.382042 -0.027770 0.003086 0.000292 0.360815 4 C 0.000292 0.003086 -0.027770 0.382042 -0.034452 0.360818 5 C 0.003884 0.000146 0.003909 -0.024918 0.384662 -0.013199 6 H -0.004567 -0.000107 0.000013 -0.000107 -0.004567 -0.000012 7 H 0.487328 -0.003077 -0.000105 0.000009 -0.000109 0.003384 8 H -0.003077 0.473724 -0.004808 -0.000135 0.000009 -0.040620 9 H -0.000105 -0.004808 0.358364 -0.004808 -0.000105 0.357178 10 H 0.000009 -0.000135 -0.004808 0.473724 -0.003077 -0.040620 11 H -0.000109 0.000009 -0.000105 -0.003077 0.487328 0.003384 12 N 0.003384 -0.040620 0.357178 -0.040620 0.003384 6.537352 Mulliken atomic charges: 1 1 C -0.008379 2 C -0.105566 3 C 0.178768 4 C 0.178770 5 C -0.105565 6 H 0.190622 7 H 0.189527 8 H 0.211425 9 H 0.342044 10 H 0.211425 11 H 0.189527 12 N -0.472600 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182244 2 C 0.083962 3 C 0.390193 4 C 0.390196 5 C 0.083962 12 N -0.130556 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7037 ZZ= -11.1738 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2118 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.8374 XXY= -0.0001 XXZ= 0.0000 XZZ= -1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6015 YYYY= -204.4151 ZZZZ= -34.0052 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.6872 XXZZ= -51.4860 YYZZ= -53.7598 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.159886648188D+02 E-N=-9.985006016587D+02 KE= 2.461911235078D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\23-J an-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=gri d=ultrafine\\shukyi_freq_pyridium\\1,1\C,1.4154150247,0.0001244049,0.0 000010454\C,0.7165871274,1.2117717715,-0.0000013552\C,-0.6670786086,1. 1901797431,0.0000004112\C,-0.6668671747,-1.1902974458,0.0000028262\C,0 .7168069006,-1.2116444312,0.0000042341\H,2.5006588346,0.000225695,0.00 00011825\H,1.2344534619,2.1635391707,-0.0000033389\H,-1.2858283279,2.0 793114637,-0.0000014693\H,-2.3260017307,-0.0002085155,0.0000015624\H,- 1.2854516594,-2.0795444898,0.0000046104\H,1.2348365362,-2.1633229168,0 .0000064658\N,-1.309130384,-0.0001194498,0.0000018252\\Version=EM64L-G 09RevC.01\State=1-A\HF=-248.6680609\RMSD=8.495e-09\RMSF=1.912e-06\Dipo le=-0.7366226,-0.0000694,0.\Quadrupole=5.5538302,2.7535816,-8.3074117, 0.0002616,-0.0000003,-0.0000203\PG=C01 [X(C5H6N1)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 2 minutes 50.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 16:41:53 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------------- shukyi_freq_pyridium -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4154150247,0.0001244049,0.0000010454 C,0,0.7165871274,1.2117717715,-0.0000013552 C,0,-0.6670786086,1.1901797431,0.0000004112 C,0,-0.6668671747,-1.1902974458,0.0000028262 C,0,0.7168069006,-1.2116444312,0.0000042341 H,0,2.5006588346,0.000225695,0.0000011825 H,0,1.2344534619,2.1635391707,-0.0000033389 H,0,-1.2858283279,2.0793114637,-0.0000014693 H,0,-2.3260017307,-0.0002085155,0.0000015624 H,0,-1.2854516594,-2.0795444898,0.0000046104 H,0,1.2348365362,-2.1633229168,0.0000064658 N,0,-1.309130384,-0.0001194498,0.0000018252 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3987 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3838 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3524 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3838 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.3524 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0835 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0169 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.0612 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9692 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.9696 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0805 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.4744 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.4451 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 123.9402 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.2366 calculate D2E/DX2 analytically ! ! A9 A(8,3,12) 116.8232 calculate D2E/DX2 analytically ! ! A10 A(5,4,10) 123.9397 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 119.2368 calculate D2E/DX2 analytically ! ! A12 A(10,4,12) 116.8236 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 119.0804 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 121.4748 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 119.4448 calculate D2E/DX2 analytically ! ! A16 A(3,12,4) 123.3045 calculate D2E/DX2 analytically ! ! A17 A(3,12,9) 118.3476 calculate D2E/DX2 analytically ! ! A18 A(4,12,9) 118.3479 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -180.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,8) -180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,12) 179.9999 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,4) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,9) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(8,3,12,4) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(8,3,12,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,1) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D21 D(5,4,12,3) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,9) -180.0 calculate D2E/DX2 analytically ! ! D23 D(10,4,12,3) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,4,12,9) -0.0001 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 1.415415 0.000124 0.000001 2 6 0 0.716587 1.211772 -0.000001 3 6 0 -0.667079 1.190180 0.000000 4 6 0 -0.666867 -1.190297 0.000003 5 6 0 0.716807 -1.211644 0.000004 6 1 0 2.500659 0.000226 0.000001 7 1 0 1.234453 2.163539 -0.000003 8 1 0 -1.285828 2.079311 -0.000001 9 1 0 -2.326002 -0.000209 0.000002 10 1 0 -1.285452 -2.079544 0.000005 11 1 0 1.234837 -2.163323 0.000006 12 7 0 -1.309130 -0.000119 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.398544 1.383834 0.000000 4 C 2.398542 2.771982 2.380477 0.000000 5 C 1.398727 2.423416 2.771985 1.383839 0.000000 6 H 1.085244 2.156561 3.383866 3.383869 2.156561 7 H 2.170970 1.083534 2.136177 3.855287 3.414648 8 H 3.408773 2.182268 1.083239 3.327680 3.852394 9 H 3.741417 3.275094 2.041825 2.041823 3.275097 10 H 3.408769 3.852392 3.327684 1.083239 2.182267 11 H 2.170970 3.414652 3.855290 2.136178 1.083534 12 N 2.724545 2.360553 1.352421 1.352415 2.360554 6 7 8 9 10 6 H 0.000000 7 H 2.506631 0.000000 8 H 4.319732 2.521689 0.000000 9 H 4.826661 4.166371 2.325159 0.000000 10 H 4.319731 4.934945 4.158856 2.325163 0.000000 11 H 2.506641 4.326862 4.934947 4.166369 2.521680 12 N 3.809789 3.339347 2.079561 1.016871 2.079560 11 12 11 H 0.000000 12 N 3.339344 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415463 0.000022 0.000000 2 6 0 0.716723 1.211721 -0.000003 3 6 0 -0.666944 1.190229 -0.000001 4 6 0 -0.666905 -1.190248 0.000001 5 6 0 0.716767 -1.211696 0.000003 6 1 0 2.500707 0.000045 0.000000 7 1 0 1.234658 2.163450 -0.000005 8 1 0 -1.285629 2.079405 -0.000003 9 1 0 -2.325954 -0.000039 0.000000 10 1 0 -1.285554 -2.079451 0.000003 11 1 0 1.234728 -2.163412 0.000005 12 7 0 -1.309082 -0.000024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831932 5.6655134 2.8618742 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9886648188 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 1 cycles Convg = 0.2012D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.18D-14 3.31D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21400 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34488 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38783 0.39754 0.40258 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78772 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05615 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49192 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16470 2.19600 2.20173 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60414 2.61735 2.83153 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757776 0.514058 -0.034422 -0.034422 0.514062 0.381148 2 C 0.514058 4.781444 0.544374 -0.035866 -0.018861 -0.034069 3 C -0.034422 0.544374 4.712185 -0.053537 -0.035866 0.004486 4 C -0.034422 -0.035866 -0.053537 4.712184 0.544370 0.004486 5 C 0.514062 -0.018861 -0.035866 0.544370 4.781445 -0.034069 6 H 0.381148 -0.034069 0.004486 0.004486 -0.034069 0.496743 7 H -0.026778 0.384662 -0.034452 0.000292 0.003884 -0.004567 8 H 0.003233 -0.024918 0.382042 0.003086 0.000146 -0.000107 9 H -0.000051 0.003909 -0.027770 -0.027770 0.003909 0.000013 10 H 0.003233 0.000146 0.003086 0.382042 -0.024918 -0.000107 11 H -0.026777 0.003884 0.000292 -0.034452 0.384662 -0.004567 12 N -0.042681 -0.013199 0.360815 0.360818 -0.013199 -0.000012 7 8 9 10 11 12 1 C -0.026778 0.003233 -0.000051 0.003233 -0.026777 -0.042681 2 C 0.384662 -0.024918 0.003909 0.000146 0.003884 -0.013199 3 C -0.034452 0.382042 -0.027770 0.003086 0.000292 0.360815 4 C 0.000292 0.003086 -0.027770 0.382042 -0.034452 0.360818 5 C 0.003884 0.000146 0.003909 -0.024918 0.384662 -0.013199 6 H -0.004567 -0.000107 0.000013 -0.000107 -0.004567 -0.000012 7 H 0.487328 -0.003077 -0.000105 0.000009 -0.000109 0.003384 8 H -0.003077 0.473724 -0.004808 -0.000135 0.000009 -0.040620 9 H -0.000105 -0.004808 0.358364 -0.004808 -0.000105 0.357178 10 H 0.000009 -0.000135 -0.004808 0.473724 -0.003077 -0.040620 11 H -0.000109 0.000009 -0.000105 -0.003077 0.487328 0.003384 12 N 0.003384 -0.040620 0.357178 -0.040620 0.003384 6.537352 Mulliken atomic charges: 1 1 C -0.008378 2 C -0.105565 3 C 0.178768 4 C 0.178770 5 C -0.105565 6 H 0.190622 7 H 0.189527 8 H 0.211425 9 H 0.342044 10 H 0.211425 11 H 0.189527 12 N -0.472600 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182244 2 C 0.083962 3 C 0.390193 4 C 0.390195 5 C 0.083962 12 N -0.130556 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.203271 2 C -0.103732 3 C 0.165105 4 C 0.165110 5 C -0.103736 6 H 0.103513 7 H 0.112768 8 H 0.123619 9 H 0.299574 10 H 0.123619 11 H 0.112768 12 N -0.201880 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306784 2 C 0.009036 3 C 0.288724 4 C 0.288729 5 C 0.009032 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.097695 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7037 ZZ= -11.1738 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2118 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.8374 XXY= -0.0001 XXZ= 0.0000 XZZ= -1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6015 YYYY= -204.4152 ZZZZ= -34.0052 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.6872 XXZZ= -51.4860 YYZZ= -53.7598 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.159886648188D+02 E-N=-9.985006018190D+02 KE= 2.461911235099D+02 Exact polarizability: 62.431 0.000 64.524 0.000 0.000 20.227 Approx polarizability: 107.320 0.000 108.847 0.000 0.000 30.181 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 --- -9.4157 -3.1359 -0.0010 -0.0006 -0.0006 0.8682 Low frequencies --- 391.8996 404.3408 620.2003 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 -- 391.8996 404.3408 620.2003 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9886 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 -0.23 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 0.20 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 0.23 0.00 6 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 7 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 10 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 0.01 0.00 11 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1572 676.7410 747.6889 Red. masses -- 6.2044 1.7578 1.5814 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6717 82.3439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 2 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 6 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 9 1 0.00 0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 10 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 12 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.0587 882.7846 991.8979 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7667 0.0000 1.5287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 7 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 8 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 9 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 10 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 11 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6722 1022.4385 1047.8097 Red. masses -- 1.3862 6.1854 4.2389 Frc consts -- 0.8260 3.8097 2.7420 IR Inten -- 0.0000 3.6547 0.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.00 -0.10 0.18 0.32 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.08 -0.03 0.13 0.00 -0.17 0.19 0.00 4 6 0.00 0.00 -0.08 -0.03 -0.13 0.00 -0.17 -0.19 0.00 5 6 0.00 0.00 0.10 0.18 -0.32 0.00 -0.06 0.00 0.00 6 1 0.00 0.00 0.00 0.13 0.00 0.00 0.37 0.00 0.00 7 1 0.00 0.00 0.55 0.24 0.32 0.00 -0.25 0.11 0.00 8 1 0.00 0.00 -0.43 0.01 0.19 0.00 -0.45 0.02 0.00 9 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 0.00 10 1 0.00 0.00 0.43 0.01 -0.19 0.00 -0.45 -0.02 0.00 11 1 0.00 0.00 -0.55 0.24 -0.32 0.00 -0.25 -0.11 0.00 12 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.2633 1082.1904 1087.1606 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4123 2.7418 4.2180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.04 0.00 0.00 0.00 -0.10 0.00 2 6 0.00 0.00 0.08 -0.02 0.13 0.00 0.07 0.08 0.00 3 6 0.00 0.00 -0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 4 6 0.00 0.00 -0.01 0.02 0.15 0.00 0.08 0.08 0.00 5 6 0.00 0.00 0.08 -0.02 -0.13 0.00 -0.07 0.08 0.00 6 1 0.00 0.00 0.75 0.05 0.00 0.00 0.00 -0.56 0.00 7 1 0.00 0.00 -0.44 -0.45 0.37 0.00 0.32 -0.04 0.00 8 1 0.00 0.00 0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 9 1 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 -0.38 0.00 10 1 0.00 0.00 0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 11 1 0.00 0.00 -0.44 -0.45 -0.37 0.00 -0.32 -0.04 0.00 12 7 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.7391 1228.7250 1299.7850 Red. masses -- 1.0923 1.1875 1.3931 Frc consts -- 0.9264 1.0563 1.3866 IR Inten -- 2.7166 1.7793 3.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 4 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 5 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 8 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 10 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 11 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 1374.0765 1416.0897 1523.6697 Red. masses -- 2.6460 1.4777 1.9693 Frc consts -- 2.9434 1.7458 2.6936 IR Inten -- 10.6716 3.0779 21.0682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 2 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 3 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 4 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 5 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 6 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 7 1 -0.15 0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 8 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 9 1 0.00 0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 10 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 11 1 0.15 0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 12 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2395 1656.6278 1676.5447 Red. masses -- 2.0671 3.4731 4.7929 Frc consts -- 3.0412 5.6159 7.9373 IR Inten -- 47.9006 31.8242 33.7939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.12 0.00 0.00 2 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 -0.26 0.05 0.00 3 6 0.13 0.02 0.00 -0.01 0.14 0.00 0.28 0.09 0.00 4 6 -0.13 0.02 0.00 0.01 0.14 0.00 0.28 -0.09 0.00 5 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 -0.26 -0.05 0.00 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 7 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 8 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.31 -0.35 0.00 9 1 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 10 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.31 0.35 0.00 11 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 0.00 12 7 0.00 0.07 0.00 0.00 -0.26 0.00 -0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.3085 3240.1669 3241.6840 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6845 6.7540 6.7797 IR Inten -- 0.2998 0.9877 10.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 2 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.02 -0.05 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 5 6 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.02 0.05 0.00 6 1 0.93 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 7 1 -0.12 -0.21 0.00 -0.30 -0.55 0.00 0.27 0.50 0.00 8 1 -0.03 0.05 0.00 -0.18 0.26 0.00 0.20 -0.28 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.05 0.00 0.18 0.26 0.00 0.20 0.28 0.00 11 1 -0.12 0.21 0.00 0.30 -0.55 0.00 0.27 -0.50 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4299 3253.7847 3569.8323 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8652 8.1135 IR Inten -- 20.2764 0.3943 158.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 4 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.27 0.00 0.17 0.30 0.00 0.00 0.00 0.00 8 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 9 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 10 1 0.36 0.52 0.00 -0.35 -0.50 0.00 0.01 0.01 0.00 11 1 -0.15 0.27 0.00 0.17 -0.30 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06656 318.54857 630.61513 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78319 5.66551 2.86187 Zero-point vibrational energy 270649.2 (Joules/Mol) 64.68670 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.80 1270.13 1427.12 1446.94 1471.06 1507.56 1513.97 1557.03 1564.18 1726.15 1767.86 1870.10 1976.99 2037.43 2192.22 2273.61 2383.51 2412.17 4637.62 4661.87 4664.05 4679.52 4681.46 5136.19 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.430 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171217D-34 -34.766453 -80.052716 Total V=0 0.445834D+13 12.649173 29.125797 Vib (Bot) 0.678593D-47 -47.168390 -108.609233 Vib (Bot) 1 0.457481D+00 -0.339627 -0.782019 Vib (Bot) 2 0.439402D+00 -0.357138 -0.822340 Vib (Bot) 3 0.235746D+00 -0.627555 -1.444999 Vib (V=0) 0.176700D+01 0.247235 0.569281 Vib (V=0) 1 0.117771D+01 0.071038 0.163571 Vib (V=0) 2 0.116564D+01 0.066564 0.153269 Vib (V=0) 3 0.105279D+01 0.022342 0.051443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896272D+05 4.952440 11.403415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003348 0.000001959 0.000000086 2 6 0.000000691 0.000003683 0.000000133 3 6 -0.000001854 -0.000001783 -0.000000236 4 6 0.000002147 -0.000002014 0.000000256 5 6 -0.000003055 -0.000005210 -0.000000177 6 1 -0.000001489 -0.000000288 -0.000000024 7 1 -0.000000157 -0.000001088 -0.000000012 8 1 -0.000001018 -0.000000912 0.000000063 9 1 -0.000002302 -0.000000210 0.000000016 10 1 -0.000001418 0.000001321 -0.000000041 11 1 0.000000319 0.000001348 -0.000000009 12 7 0.000004789 0.000003193 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005210 RMS 0.000001904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004042 RMS 0.000001121 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 --- 0.01518 0.01633 0.01713 0.02349 0.02427 Eigenvalues --- 0.02570 0.02867 0.03028 0.03099 0.11052 Eigenvalues --- 0.11566 0.12302 0.12546 0.13065 0.13480 Eigenvalues --- 0.19359 0.20481 0.21606 0.30547 0.36560 Eigenvalues --- 0.36912 0.36995 0.37117 0.37118 0.42499 Eigenvalues --- 0.43397 0.45295 0.48651 0.49782 0.54021 Angle between quadratic step and forces= 32.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R2 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R3 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R4 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R8 2.61508 0.00000 0.00000 -0.00001 -0.00001 2.61507 R9 2.04703 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92161 0.00000 0.00000 0.00001 0.00001 1.92161 A1 2.09546 0.00000 0.00000 0.00001 0.00001 2.09547 A2 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A3 2.09386 0.00000 0.00000 -0.00001 -0.00001 2.09386 A4 2.07835 0.00000 0.00000 -0.00001 -0.00001 2.07834 A5 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A6 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A7 2.16316 0.00000 0.00000 0.00001 0.00001 2.16317 A8 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A9 2.03895 0.00000 0.00000 -0.00001 -0.00001 2.03894 A10 2.16316 0.00000 0.00000 0.00002 0.00002 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03896 0.00000 0.00000 -0.00001 -0.00001 2.03894 A13 2.07835 0.00000 0.00000 0.00000 0.00000 2.07834 A14 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A15 2.08470 0.00000 0.00000 0.00001 0.00001 2.08472 A16 2.15207 0.00000 0.00000 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.487457D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3987 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0612 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9692 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0805 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4744 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.4451 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9402 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2366 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8232 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9397 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.2368 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8236 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0804 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.4748 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.4448 -DE/DX = 0.0 ! ! A16 A(3,12,4) 123.3045 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.3476 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3479 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 179.9999 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0001 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 179.9999 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) -180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0002 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0 -DE/DX = 0.0 ! ! 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24\\-0.00000335,-0.00000196,-0.00000009,-0.00000069,-0.00000368,-0.000 00013,0.00000185,0.00000178,0.00000024,-0.00000215,0.00000201,-0.00000 026,0.00000306,0.00000521,0.00000018,0.00000149,0.00000029,0.00000002, 0.00000016,0.00000109,0.00000001,0.00000102,0.00000091,-0.00000006,0.0 0000230,0.00000021,-0.00000002,0.00000142,-0.00000132,0.00000004,-0.00 000032,-0.00000135,0.,-0.00000479,-0.00000319,0.00000005\\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 8 minutes 52.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 16:44:07 2013.