Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69958/Gau-23646.inp -scrdir=/home/scan-user-1/run/69958/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23647. 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.3689798.cx1b/rwf ----------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ----------------------------------------------------------- 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=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; 1/14=-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; 1/14=-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; --------------------- pyridium optimization --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.95447 0.57793 0. C 0.44069 0.57793 0. C 1.13823 1.78568 0. C -0.95425 2.99412 -0.00168 C -1.65185 1.78591 -0.00068 H -1.50422 -0.37438 0.00045 H 0.9902 -0.37458 0.00132 H 2.23791 1.78576 0.00063 H 0.99078 3.94634 -0.00126 H -1.50437 3.9464 -0.00263 H -2.75145 1.78609 -0.00086 N 0.44058 2.99419 -0.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 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 -0.954466 0.577933 0.000000 2 6 0 0.440694 0.577933 0.000000 3 6 0 1.138232 1.785684 0.000000 4 6 0 -0.954247 2.994115 -0.001678 5 6 0 -1.651848 1.785909 -0.000682 6 1 0 -1.504225 -0.374384 0.000450 7 1 0 0.990202 -0.374580 0.001315 8 1 0 2.237912 1.785764 0.000634 9 1 0 0.990778 3.946336 -0.001258 10 1 0 -1.504369 3.946396 -0.002631 11 1 0 -2.751452 1.786092 -0.000862 12 7 0 0.440578 2.994193 -0.001199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 N 2.790065 2.416260 1.395427 1.394825 2.416236 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 N 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 N 3.412999 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 1.427434 -0.000006 0.000005 2 6 0 0.729739 1.208172 -0.000364 3 6 0 -0.664973 1.208249 0.000197 4 6 0 -0.665035 -1.208107 -0.000182 5 6 0 0.730103 -1.208011 0.000253 6 1 0 2.527045 0.000153 0.000012 7 1 0 1.279795 2.160369 0.000218 8 1 0 -1.214973 2.160507 0.000541 9 1 0 -2.462311 0.000052 0.000312 10 1 0 -1.214583 -2.160720 -0.000401 11 1 0 1.279837 -2.160335 0.000363 12 7 0 -1.362631 -0.000259 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6862656 5.4533358 2.7836828 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 212.7645161591 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=27634389. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657066814 A.U. after 13 cycles Convg = 0.8096D-08 -V/T = 2.0120 ********************************************************************** 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 -- -14.64384 -10.46356 -10.46349 -10.41717 -10.40883 Alpha occ. eigenvalues -- -10.40881 -1.18597 -1.02070 -0.98087 -0.85709 Alpha occ. eigenvalues -- -0.84554 -0.77222 -0.70195 -0.69249 -0.66053 Alpha occ. eigenvalues -- -0.64269 -0.62498 -0.57136 -0.57049 -0.50637 Alpha occ. eigenvalues -- -0.47442 Alpha virt. eigenvalues -- -0.26306 -0.21939 -0.14689 -0.07579 -0.07435 Alpha virt. eigenvalues -- -0.05108 -0.04597 -0.01215 0.01197 0.04772 Alpha virt. eigenvalues -- 0.06929 0.09296 0.10279 0.23378 0.24954 Alpha virt. eigenvalues -- 0.30660 0.31420 0.33521 0.35293 0.38691 Alpha virt. eigenvalues -- 0.39405 0.39754 0.40155 0.41200 0.43889 Alpha virt. eigenvalues -- 0.45823 0.49215 0.56400 0.58601 0.60678 Alpha virt. eigenvalues -- 0.62071 0.63162 0.64225 0.70244 0.71109 Alpha virt. eigenvalues -- 0.76127 0.78554 0.86973 0.88954 0.94123 Alpha virt. eigenvalues -- 0.95907 1.02174 1.03515 1.06396 1.16718 Alpha virt. eigenvalues -- 1.17453 1.19807 1.20010 1.21930 1.26633 Alpha virt. eigenvalues -- 1.49411 1.51169 1.54312 1.65741 1.66671 Alpha virt. eigenvalues -- 1.70194 1.72648 1.75240 1.76087 1.76138 Alpha virt. eigenvalues -- 1.81171 1.84836 1.85658 2.05441 2.06676 Alpha virt. eigenvalues -- 2.09664 2.11036 2.13010 2.17423 2.18557 Alpha virt. eigenvalues -- 2.18909 2.22823 2.23511 2.24409 2.26364 Alpha virt. eigenvalues -- 2.26379 2.35331 2.36910 2.38617 2.42132 Alpha virt. eigenvalues -- 2.52875 2.57188 2.57295 2.76566 2.79888 Alpha virt. eigenvalues -- 2.85618 2.92753 3.00597 3.01081 3.10901 Alpha virt. eigenvalues -- 3.23405 3.26171 3.68940 3.86593 3.93860 Alpha virt. eigenvalues -- 3.95822 4.11434 4.20739 4.53099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756210 0.515758 -0.034075 -0.034075 0.516032 0.377369 2 C 0.515758 4.782045 0.543432 -0.032360 -0.025526 -0.033236 3 C -0.034075 0.543432 4.726813 -0.051202 -0.032372 0.004336 4 C -0.034075 -0.032360 -0.051202 4.726666 0.543060 0.004337 5 C 0.516032 -0.025526 -0.032372 0.543060 4.782207 -0.033242 6 H 0.377369 -0.033236 0.004336 0.004337 -0.033242 0.498760 7 H -0.027475 0.381083 -0.033124 0.000192 0.004074 -0.004622 8 H 0.003352 -0.026195 0.378331 0.002353 0.000181 -0.000108 9 H -0.000013 0.002662 -0.023483 -0.023487 0.002662 0.000009 10 H 0.003353 0.000181 0.002352 0.378321 -0.026215 -0.000108 11 H -0.027466 0.004073 0.000193 -0.033123 0.381092 -0.004620 12 N -0.040564 -0.012854 0.341051 0.341302 -0.012853 -0.000020 7 8 9 10 11 12 1 C -0.027475 0.003352 -0.000013 0.003353 -0.027466 -0.040564 2 C 0.381083 -0.026195 0.002662 0.000181 0.004073 -0.012854 3 C -0.033124 0.378331 -0.023483 0.002352 0.000193 0.341051 4 C 0.000192 0.002353 -0.023487 0.378321 -0.033123 0.341302 5 C 0.004074 0.000181 0.002662 -0.026215 0.381092 -0.012853 6 H -0.004622 -0.000108 0.000009 -0.000108 -0.004620 -0.000020 7 H 0.489745 -0.003316 -0.000074 0.000007 -0.000116 0.003078 8 H -0.003316 0.470148 -0.003004 -0.000087 0.000007 -0.035951 9 H -0.000074 -0.003004 0.352661 -0.003008 -0.000074 0.332718 10 H 0.000007 -0.000087 -0.003008 0.470150 -0.003317 -0.035948 11 H -0.000116 0.000007 -0.000074 -0.003317 0.489740 0.003078 12 N 0.003078 -0.035951 0.332718 -0.035948 0.003078 6.629419 Mulliken atomic charges: 1 1 C -0.008406 2 C -0.099063 3 C 0.177747 4 C 0.178016 5 C -0.099101 6 H 0.191145 7 H 0.190547 8 H 0.214288 9 H 0.362431 10 H 0.214319 11 H 0.190533 12 N -0.512456 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182739 2 C 0.091484 3 C 0.392035 4 C 0.392335 5 C 0.091432 12 N -0.150025 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 443.7091 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9005 Y= -0.0007 Z= 0.0011 Tot= 1.9005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9479 YY= -20.0931 ZZ= -35.7727 XY= 0.0006 XZ= -0.0010 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9900 YY= 3.8448 ZZ= -11.8348 XY= 0.0006 XZ= -0.0010 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6063 YYY= -0.0067 ZZZ= 0.0008 XYY= -2.7477 XXY= 0.0045 XXZ= 0.0056 XZZ= -1.4811 YZZ= -0.0012 YYZ= 0.0039 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6352 YYYY= -204.1153 ZZZZ= -34.5734 XXXY= -0.0027 XXXZ= -0.0096 YYYX= 0.0027 YYYZ= 0.0132 ZZZX= -0.0004 ZZZY= 0.0019 XXYY= -67.3055 XXZZ= -53.7660 YYZZ= -55.0852 XXYZ= 0.0039 YYXZ= 0.0037 ZZXY= 0.0016 N-N= 2.127645161591D+02 E-N=-9.918640960977D+02 KE= 2.457121803579D+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 -0.004328631 -0.007717497 -0.000017751 2 6 0.007278587 0.000053757 0.000118524 3 6 -0.006773080 0.014997198 -0.000069478 4 6 0.016001065 0.001524640 0.000036625 5 6 -0.003505538 0.006659368 -0.000056032 6 1 0.004744351 0.008215615 0.000001999 7 1 -0.002416593 0.010866156 -0.000049568 8 1 -0.011080322 0.008475799 -0.000010476 9 1 -0.027879569 -0.048176436 -0.000007731 10 1 0.012918918 -0.005382194 0.000011157 11 1 0.010591278 0.003307107 0.000003921 12 7 0.004449534 0.007176487 0.000038809 ------------------------------------------------------------------- Cartesian Forces: Max 0.048176436 RMS 0.011321244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055661819 RMS 0.011840585 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01756 0.01837 0.01937 0.01975 0.02074 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-2.02417934D-02 EMin= 1.75624323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05325419 RMS(Int)= 0.00103059 Iteration 2 RMS(Cart)= 0.00120717 RMS(Int)= 0.00013363 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00074 0.00000 0.00539 0.00518 2.64165 R2 2.63584 0.00088 0.00000 0.00567 0.00546 2.64130 R3 2.07796 -0.00949 0.00000 -0.02654 -0.02654 2.05142 R4 2.63562 -0.01225 0.00000 -0.02524 -0.02524 2.61039 R5 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04834 R6 2.07809 -0.01108 0.00000 -0.03100 -0.03100 2.04709 R7 2.63697 -0.03738 0.00000 -0.08108 -0.08087 2.55610 R8 2.63643 -0.01245 0.00000 -0.02569 -0.02569 2.61074 R9 2.07825 -0.01112 0.00000 -0.03113 -0.03113 2.04712 R10 2.63584 -0.03716 0.00000 -0.08045 -0.08024 2.55560 R11 2.07795 -0.01059 0.00000 -0.02962 -0.02962 2.04833 R12 2.07809 -0.05566 0.00000 -0.15573 -0.15573 1.92236 A1 2.09437 -0.00541 0.00000 -0.00670 -0.00713 2.08724 A2 2.09435 0.00270 0.00000 0.00334 0.00356 2.09790 A3 2.09447 0.00271 0.00000 0.00336 0.00357 2.09804 A4 2.09455 -0.00458 0.00000 -0.01117 -0.01138 2.08317 A5 2.09406 0.00576 0.00000 0.02482 0.02492 2.11898 A6 2.09458 -0.00117 0.00000 -0.01365 -0.01355 2.08103 A7 2.09462 0.00904 0.00000 0.05378 0.05367 2.14829 A8 2.09429 -0.00046 0.00000 -0.00983 -0.00962 2.08468 A9 2.09427 -0.00858 0.00000 -0.04395 -0.04406 2.05022 A10 2.09411 0.00907 0.00000 0.05392 0.05381 2.14793 A11 2.09448 -0.00048 0.00000 -0.00990 -0.00969 2.08479 A12 2.09459 -0.00859 0.00000 -0.04402 -0.04413 2.05047 A13 2.09440 -0.00457 0.00000 -0.01111 -0.01132 2.08308 A14 2.09453 0.00572 0.00000 0.02463 0.02473 2.11927 A15 2.09426 -0.00115 0.00000 -0.01352 -0.01342 2.08084 A16 2.09429 0.01550 0.00000 0.04871 0.04913 2.14342 A17 2.09407 -0.00771 0.00000 -0.02415 -0.02436 2.06971 A18 2.09483 -0.00779 0.00000 -0.02456 -0.02477 2.07006 D1 0.00056 -0.00002 0.00000 -0.00036 -0.00036 0.00021 D2 3.14078 0.00002 0.00000 0.00045 0.00045 3.14123 D3 -3.14112 -0.00002 0.00000 -0.00033 -0.00033 -3.14145 D4 -0.00091 0.00002 0.00000 0.00047 0.00048 -0.00043 D5 0.00026 -0.00001 0.00000 -0.00018 -0.00017 0.00009 D6 3.14140 0.00000 0.00000 0.00012 0.00012 3.14153 D7 -3.14124 -0.00001 0.00000 -0.00020 -0.00020 -3.14144 D8 -0.00010 0.00000 0.00000 0.00009 0.00010 0.00000 D9 3.14093 0.00002 0.00000 0.00042 0.00041 3.14133 D10 -0.00099 0.00003 0.00000 0.00062 0.00061 -0.00038 D11 0.00072 -0.00002 0.00000 -0.00042 -0.00042 0.00030 D12 -3.14120 -0.00001 0.00000 -0.00022 -0.00021 -3.14141 D13 0.00060 -0.00001 0.00000 -0.00033 -0.00033 0.00027 D14 -3.14153 0.00000 0.00000 -0.00011 -0.00011 3.14154 D15 -3.14132 0.00000 0.00000 -0.00011 -0.00012 -3.14144 D16 -0.00026 0.00001 0.00000 0.00011 0.00010 -0.00016 D17 3.14116 0.00001 0.00000 0.00020 0.00018 3.14134 D18 0.00001 0.00000 0.00000 -0.00011 -0.00012 -0.00010 D19 -0.00066 0.00002 0.00000 0.00045 0.00045 -0.00021 D20 3.14138 0.00000 0.00000 0.00014 0.00015 3.14154 D21 0.00023 -0.00001 0.00000 -0.00019 -0.00020 0.00003 D22 -3.14083 -0.00001 0.00000 -0.00041 -0.00042 -3.14125 D23 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14152 D24 0.00054 0.00000 0.00000 -0.00015 -0.00015 0.00039 Item Value Threshold Converged? Maximum Force 0.055662 0.000450 NO RMS Force 0.011841 0.000300 NO Maximum Displacement 0.228074 0.001800 NO RMS Displacement 0.053384 0.001200 NO Predicted change in Energy=-1.072037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953848 0.578961 0.000038 2 6 0 0.444042 0.583906 0.000298 3 6 0 1.116981 1.790264 -0.000058 4 6 0 -0.939768 2.977943 -0.001515 5 6 0 -1.648326 1.791937 -0.000827 6 1 0 -1.496602 -0.361185 0.000444 7 1 0 1.012194 -0.339194 0.001301 8 1 0 2.197704 1.864587 0.000350 9 1 0 0.921002 3.825645 -0.001305 10 1 0 -1.415963 3.950955 -0.002429 11 1 0 -2.731814 1.822810 -0.001111 12 7 0 0.412188 2.944767 -0.001097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397899 0.000000 3 C 2.399081 1.381356 0.000000 4 C 2.399024 2.765202 2.375037 0.000000 5 C 1.397717 2.416060 2.765308 1.381545 0.000000 6 H 1.085567 2.158541 3.385196 3.385239 2.158462 7 H 2.169868 1.083933 2.132035 3.848839 3.408825 8 H 3.403692 2.171514 1.083276 3.329158 3.846717 9 H 3.749136 3.276638 2.044794 2.044764 3.276799 10 H 3.403513 3.846640 3.329324 1.083289 2.171486 11 H 2.169868 3.408951 3.848933 2.132080 1.083928 12 N 2.731867 2.361076 1.352631 1.352363 2.361088 6 7 8 9 10 6 H 0.000000 7 H 2.508892 0.000000 8 H 4.312999 2.502416 0.000000 9 H 4.834703 4.165837 2.340025 0.000000 10 H 4.312895 4.929639 4.172713 2.340323 0.000000 11 H 2.509101 4.323408 4.929696 4.165862 2.502092 12 N 3.817434 3.338324 2.086830 1.017269 2.086757 11 12 11 H 0.000000 12 N 3.338194 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 1.418468 0.000997 0.000001 2 6 0 0.714283 1.208575 -0.000138 3 6 0 -0.666906 1.187085 0.000071 4 6 0 -0.665211 -1.187952 -0.000049 5 6 0 0.716195 -1.207484 0.000097 6 1 0 2.504035 0.001891 -0.000028 7 1 0 1.228880 2.162567 0.000121 8 1 0 -1.272345 2.085378 0.000216 9 1 0 -2.330667 -0.001647 0.000159 10 1 0 -1.269055 -2.087334 -0.000214 11 1 0 1.231958 -2.160840 0.000144 12 7 0 -1.313398 -0.001048 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8048290 5.6577663 2.8651772 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 216.1016662798 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) 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667979089 A.U. after 12 cycles Convg = 0.6275D-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 0.000330230 0.000433637 -0.000010688 2 6 -0.000337206 -0.003070756 0.000046936 3 6 0.001825459 0.000761838 -0.000020115 4 6 -0.000478227 0.001903001 -0.000001880 5 6 -0.002456925 -0.001661209 -0.000016448 6 1 0.000154418 0.000272822 0.000003870 7 1 -0.000118885 0.000157139 -0.000017027 8 1 -0.000113600 0.001610681 -0.000001048 9 1 -0.000193060 -0.000296010 -0.000008872 10 1 0.001474793 0.000713454 0.000006261 11 1 0.000192459 -0.000042548 0.000001186 12 7 -0.000279457 -0.000782050 0.000017826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070756 RMS 0.000952843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002293514 RMS 0.000769382 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 Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.07D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2488D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01756 0.01831 0.01950 0.01988 0.02072 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21798 0.22000 0.22036 0.33708 0.33716 Eigenvalues --- 0.33718 0.33722 0.33726 0.34712 0.41834 Eigenvalues --- 0.42104 0.46302 0.46444 0.46462 0.48219 RFO step: Lambda=-1.22248864D-04 EMin= 1.75624286D-02 Quartic linear search produced a step of 0.02081. Iteration 1 RMS(Cart)= 0.00531997 RMS(Int)= 0.00003084 Iteration 2 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00099 0.00011 0.00220 0.00230 2.64395 R2 2.64130 0.00107 0.00011 0.00237 0.00248 2.64378 R3 2.05142 -0.00031 -0.00055 -0.00039 -0.00095 2.05048 R4 2.61039 0.00229 -0.00053 0.00552 0.00500 2.61538 R5 2.04834 -0.00020 -0.00062 0.00003 -0.00059 2.04775 R6 2.04709 0.00000 -0.00064 0.00064 -0.00001 2.04709 R7 2.55610 -0.00033 -0.00168 0.00071 -0.00096 2.55514 R8 2.61074 0.00220 -0.00053 0.00534 0.00480 2.61554 R9 2.04712 -0.00001 -0.00065 0.00063 -0.00002 2.04710 R10 2.55560 -0.00019 -0.00167 0.00101 -0.00065 2.55494 R11 2.04833 -0.00019 -0.00062 0.00003 -0.00058 2.04774 R12 1.92236 -0.00035 -0.00324 0.00218 -0.00106 1.92130 A1 2.08724 0.00108 -0.00015 0.00573 0.00557 2.09281 A2 2.09790 -0.00054 0.00007 -0.00284 -0.00277 2.09514 A3 2.09804 -0.00054 0.00007 -0.00288 -0.00280 2.09524 A4 2.08317 -0.00087 -0.00024 -0.00350 -0.00374 2.07943 A5 2.11898 0.00042 0.00052 0.00112 0.00164 2.12062 A6 2.08103 0.00046 -0.00028 0.00238 0.00210 2.08313 A7 2.14829 0.00187 0.00112 0.01030 0.01141 2.15971 A8 2.08468 -0.00044 -0.00020 -0.00210 -0.00229 2.08238 A9 2.05022 -0.00143 -0.00092 -0.00820 -0.00912 2.04110 A10 2.14793 0.00191 0.00112 0.01049 0.01160 2.15953 A11 2.08479 -0.00046 -0.00020 -0.00217 -0.00237 2.08242 A12 2.05047 -0.00145 -0.00092 -0.00832 -0.00924 2.04123 A13 2.08308 -0.00086 -0.00024 -0.00345 -0.00369 2.07939 A14 2.11927 0.00039 0.00051 0.00098 0.00150 2.12076 A15 2.08084 0.00047 -0.00028 0.00247 0.00219 2.08303 A16 2.14342 0.00155 0.00102 0.00548 0.00651 2.14993 A17 2.06971 -0.00076 -0.00051 -0.00263 -0.00314 2.06656 A18 2.07006 -0.00079 -0.00052 -0.00285 -0.00337 2.06669 D1 0.00021 -0.00001 -0.00001 -0.00023 -0.00024 -0.00003 D2 3.14123 0.00001 0.00001 0.00037 0.00038 -3.14158 D3 -3.14145 0.00000 -0.00001 -0.00019 -0.00020 3.14154 D4 -0.00043 0.00001 0.00001 0.00041 0.00042 -0.00001 D5 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D6 3.14153 0.00000 0.00000 0.00009 0.00010 -3.14156 D7 -3.14144 0.00000 0.00000 -0.00014 -0.00015 -3.14159 D8 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D9 3.14133 0.00001 0.00001 0.00029 0.00030 -3.14156 D10 -0.00038 0.00001 0.00001 0.00043 0.00044 0.00006 D11 0.00030 -0.00001 -0.00001 -0.00030 -0.00031 -0.00001 D12 -3.14141 0.00000 0.00000 -0.00016 -0.00017 -3.14158 D13 0.00027 -0.00001 -0.00001 -0.00029 -0.00030 -0.00003 D14 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D15 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14158 D16 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D17 3.14134 0.00000 0.00000 0.00021 0.00022 3.14156 D18 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D19 -0.00021 0.00001 0.00001 0.00024 0.00025 0.00005 D20 3.14154 0.00000 0.00000 0.00005 0.00006 3.14159 D21 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D22 -3.14125 -0.00001 -0.00001 -0.00035 -0.00036 3.14158 D23 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D24 0.00039 -0.00001 0.00000 -0.00032 -0.00032 0.00007 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.023381 0.001800 NO RMS Displacement 0.005318 0.001200 NO Predicted change in Energy=-6.883590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953831 0.578938 0.000063 2 6 0 0.445284 0.579981 0.000523 3 6 0 1.118368 1.789286 -0.000073 4 6 0 -0.941387 2.978661 -0.001449 5 6 0 -1.652329 1.791119 -0.000945 6 1 0 -1.496360 -0.360760 0.000466 7 1 0 1.012208 -0.343507 0.001287 8 1 0 2.198087 1.876960 0.000190 9 1 0 0.918556 3.821509 -0.001406 10 1 0 -1.405365 3.957546 -0.002260 11 1 0 -2.735547 1.820597 -0.001292 12 7 0 0.410107 2.941066 -0.001015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399116 0.000000 3 C 2.399782 1.384001 0.000000 4 C 2.399757 2.770655 2.378488 0.000000 5 C 1.399030 2.422156 2.770698 1.384087 0.000000 6 H 1.085066 2.157539 3.385188 3.385223 2.157525 7 H 2.171685 1.083620 2.135433 3.854003 3.414146 8 H 3.408732 2.180475 1.083273 3.327168 3.851373 9 H 3.744343 3.275896 2.042023 2.042003 3.275963 10 H 3.408649 3.851345 3.327249 1.083278 2.180458 11 H 2.171688 3.414208 3.854042 2.135445 1.083619 12 N 2.727633 2.361347 1.352121 1.352017 2.361360 6 7 8 9 10 6 H 0.000000 7 H 2.508627 0.000000 8 H 4.319297 2.517297 0.000000 9 H 4.829409 4.166069 2.327761 0.000000 10 H 4.319266 4.933936 4.160975 2.327899 0.000000 11 H 2.508766 4.327703 4.933956 4.166067 2.517129 12 N 3.812699 3.339303 2.080672 1.016710 2.080666 11 12 11 H 0.000000 12 N 3.339250 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 1.417208 0.000473 0.000000 2 6 0 0.716258 1.211337 0.000019 3 6 0 -0.667564 1.189034 -0.000016 4 6 0 -0.666755 -1.189454 0.000017 5 6 0 0.717166 -1.210818 -0.000013 6 1 0 2.502275 0.000917 -0.000027 7 1 0 1.232175 2.164261 0.000015 8 1 0 -1.283712 2.080012 -0.000037 9 1 0 -2.327134 -0.000791 0.000013 10 1 0 -1.282146 -2.080962 -0.000021 11 1 0 1.233632 -2.163443 0.000000 12 7 0 -1.310424 -0.000488 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885508 5.6588092 2.8614724 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 215.9779874542 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) 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056198 A.U. after 10 cycles Convg = 0.3593D-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 0.000485944 0.000768237 -0.000001127 2 6 -0.000204332 -0.000096562 -0.000004849 3 6 0.000368461 -0.000580936 0.000004852 4 6 -0.000778046 -0.000003311 -0.000006596 5 6 0.000029560 -0.000146886 0.000005266 6 1 -0.000046962 -0.000074109 0.000001383 7 1 -0.000093699 -0.000000317 0.000000346 8 1 -0.000042388 0.000296698 0.000000165 9 1 0.000066104 0.000127524 -0.000001100 10 1 0.000290899 0.000115155 0.000002903 11 1 0.000045540 -0.000090928 -0.000001674 12 7 -0.000121081 -0.000314564 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778046 RMS 0.000254262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000498678 RMS 0.000170257 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= -7.71D-05 DEPred=-6.88D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7135D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01756 0.01830 0.01953 0.01991 0.02071 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.13162 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.20255 0.22000 0.22038 0.33704 0.33710 Eigenvalues --- 0.33719 0.33724 0.33760 0.35065 0.42130 Eigenvalues --- 0.43692 0.46434 0.46459 0.46861 0.50596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.66507405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17680 -0.17680 Iteration 1 RMS(Cart)= 0.00141483 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64395 -0.00026 0.00041 -0.00103 -0.00063 2.64332 R2 2.64378 -0.00022 0.00044 -0.00095 -0.00052 2.64327 R3 2.05048 0.00009 -0.00017 0.00042 0.00026 2.05074 R4 2.61538 -0.00019 0.00088 -0.00117 -0.00028 2.61510 R5 2.04775 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R6 2.04709 -0.00002 0.00000 -0.00007 -0.00007 2.04702 R7 2.55514 0.00019 -0.00017 0.00063 0.00046 2.55560 R8 2.61554 -0.00023 0.00085 -0.00125 -0.00040 2.61515 R9 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R10 2.55494 0.00024 -0.00012 0.00072 0.00060 2.55555 R11 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R12 1.92130 0.00014 -0.00019 0.00059 0.00041 1.92171 A1 2.09281 0.00050 0.00098 0.00164 0.00263 2.09544 A2 2.09514 -0.00025 -0.00049 -0.00080 -0.00129 2.09385 A3 2.09524 -0.00025 -0.00050 -0.00085 -0.00134 2.09390 A4 2.07943 -0.00015 -0.00066 -0.00044 -0.00110 2.07833 A5 2.12062 -0.00001 0.00029 -0.00036 -0.00007 2.12055 A6 2.08313 0.00016 0.00037 0.00080 0.00117 2.08430 A7 2.15971 0.00044 0.00202 0.00131 0.00333 2.16304 A8 2.08238 -0.00026 -0.00041 -0.00095 -0.00135 2.08103 A9 2.04110 -0.00018 -0.00161 -0.00037 -0.00198 2.03912 A10 2.15953 0.00045 0.00205 0.00140 0.00345 2.16298 A11 2.08242 -0.00027 -0.00042 -0.00096 -0.00138 2.08104 A12 2.04123 -0.00019 -0.00163 -0.00044 -0.00207 2.03916 A13 2.07939 -0.00015 -0.00065 -0.00042 -0.00107 2.07832 A14 2.12076 -0.00002 0.00026 -0.00043 -0.00016 2.12060 A15 2.08303 0.00017 0.00039 0.00085 0.00123 2.08426 A16 2.14993 0.00033 0.00115 0.00112 0.00227 2.15221 A17 2.06656 -0.00016 -0.00056 -0.00053 -0.00109 2.06548 A18 2.06669 -0.00017 -0.00060 -0.00059 -0.00119 2.06550 D1 -0.00003 0.00000 -0.00004 0.00009 0.00005 0.00001 D2 -3.14158 0.00000 0.00007 -0.00009 -0.00002 3.14159 D3 3.14154 0.00000 -0.00004 0.00011 0.00008 -3.14157 D4 -0.00001 0.00000 0.00007 -0.00006 0.00001 0.00001 D5 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00002 D6 -3.14156 0.00000 0.00002 -0.00004 -0.00002 -3.14159 D7 -3.14159 0.00000 -0.00003 0.00003 0.00001 -3.14158 D8 0.00005 0.00000 0.00001 -0.00006 -0.00006 0.00000 D9 -3.14156 0.00000 0.00005 -0.00009 -0.00004 3.14159 D10 0.00006 0.00000 0.00008 -0.00017 -0.00009 -0.00003 D11 -0.00001 0.00000 -0.00005 0.00008 0.00002 0.00001 D12 -3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14157 D13 -0.00003 0.00000 -0.00005 0.00011 0.00005 0.00002 D14 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D15 3.14158 0.00000 -0.00003 0.00003 0.00001 3.14159 D16 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D17 3.14156 0.00000 0.00004 0.00001 0.00005 -3.14158 D18 -0.00008 0.00000 0.00000 0.00010 0.00011 0.00002 D19 0.00005 0.00000 0.00004 -0.00012 -0.00008 -0.00003 D20 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D21 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D22 3.14158 0.00000 -0.00006 0.00009 0.00002 -3.14158 D23 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D24 0.00007 0.00000 -0.00006 -0.00003 -0.00009 -0.00003 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004752 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-4.514719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953071 0.580219 0.000055 2 6 0 0.445714 0.579420 0.000493 3 6 0 1.118992 1.788445 -0.000047 4 6 0 -0.942472 2.978780 -0.001486 5 6 0 -1.653021 1.791248 -0.000932 6 1 0 -1.495696 -0.359580 0.000489 7 1 0 1.011297 -0.344763 0.001258 8 1 0 2.198394 1.879474 0.000238 9 1 0 0.917815 3.820284 -0.001429 10 1 0 -1.403285 3.959110 -0.002243 11 1 0 -2.736174 1.819126 -0.001282 12 7 0 0.409298 2.939631 -0.001024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.398594 1.383851 0.000000 4 C 2.398585 2.772001 2.380448 0.000000 5 C 1.398757 2.423472 2.772014 1.383876 0.000000 6 H 1.085202 2.156570 3.383874 3.383889 2.156574 7 H 2.171252 1.083512 2.135925 3.855276 3.414840 8 H 3.408782 2.182208 1.083234 3.327689 3.852425 9 H 3.741422 3.275070 2.041775 2.041763 3.275085 10 H 3.408754 3.852416 3.327713 1.083235 2.182200 11 H 2.171256 3.414863 3.855288 2.135923 1.083512 12 N 2.724495 2.360492 1.352367 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 2.521136 12 N 3.809698 3.339109 2.079615 1.016926 2.079615 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): 5.7829710 5.6657604 2.8618828 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 215.9891866673 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) = -248.668060841 A.U. after 7 cycles Convg = 0.8982D-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 0.000025374 0.000017890 0.000000510 2 6 -0.000002467 0.000053812 0.000001623 3 6 -0.000023578 -0.000062107 -0.000003409 4 6 -0.000067527 -0.000061994 0.000003539 5 6 0.000048752 0.000049124 -0.000001795 6 1 -0.000015682 -0.000023095 -0.000000298 7 1 -0.000037993 -0.000039973 0.000000190 8 1 0.000000083 0.000018929 0.000000414 9 1 -0.000021045 -0.000034419 0.000000221 10 1 0.000020296 0.000011024 -0.000001269 11 1 -0.000015619 -0.000056689 -0.000000068 12 7 0.000089406 0.000127497 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127497 RMS 0.000039282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064632 RMS 0.000023309 Search for a local minimum. Step number 4 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 4 DE= -4.64D-06 DEPred=-4.51D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.76D-03 DXNew= 8.4853D-01 2.3281D-02 Trust test= 1.03D+00 RLast= 7.76D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01756 0.01830 0.01954 0.01992 0.02071 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.12047 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16443 Eigenvalues --- 0.21230 0.22000 0.22140 0.33710 0.33716 Eigenvalues --- 0.33723 0.33749 0.33792 0.34760 0.42140 Eigenvalues --- 0.42467 0.46425 0.46457 0.46584 0.51708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.24206369D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03542 -0.03803 0.00261 Iteration 1 RMS(Cart)= 0.00017681 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 (DIIS) (GDIIS) (Total) R1 2.64332 -0.00005 -0.00003 -0.00009 -0.00012 2.64320 R2 2.64327 -0.00004 -0.00002 -0.00007 -0.00009 2.64318 R3 2.05074 0.00003 0.00001 0.00007 0.00009 2.05082 R4 2.61510 0.00000 -0.00002 0.00004 0.00002 2.61512 R5 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R6 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R7 2.55560 0.00004 0.00002 0.00008 0.00009 2.55570 R8 2.61515 -0.00001 -0.00003 0.00002 -0.00001 2.61514 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R11 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A2 2.09385 0.00000 -0.00004 0.00003 -0.00001 2.09384 A3 2.09390 -0.00001 -0.00004 0.00001 -0.00003 2.09386 A4 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.12055 -0.00006 -0.00001 -0.00036 -0.00036 2.12019 A6 2.08430 0.00005 0.00004 0.00032 0.00036 2.08466 A7 2.16304 0.00001 0.00009 0.00008 0.00017 2.16321 A8 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A9 2.03912 -0.00002 -0.00005 -0.00016 -0.00021 2.03891 A10 2.16298 0.00002 0.00009 0.00011 0.00020 2.16319 A11 2.08104 0.00001 -0.00004 0.00008 0.00003 2.08107 A12 2.03916 -0.00003 -0.00005 -0.00018 -0.00023 2.03893 A13 2.07832 0.00001 -0.00003 0.00004 0.00001 2.07834 A14 2.12060 -0.00006 -0.00001 -0.00038 -0.00039 2.12021 A15 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A16 2.15221 -0.00005 0.00006 -0.00020 -0.00013 2.15207 A17 2.06548 0.00002 -0.00003 0.00010 0.00007 2.06555 A18 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00004 -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 0.00001 0.00000 3.14159 D10 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D13 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D14 -3.14157 0.00000 0.00000 -0.00003 -0.00003 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 -0.00001 D19 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D21 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D23 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D24 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-7.041043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3839 -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) 1.3839 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3523 -DE/DX = 0.0001 ! ! 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) 120.0598 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9687 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9715 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0797 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4986 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 119.4217 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.933 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2342 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8328 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9299 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.2349 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8352 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0792 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.5014 -DE/DX = -0.0001 ! ! A15 A(4,5,11) 119.4194 -DE/DX = 0.0001 ! ! A16 A(3,12,4) 123.3123 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.3432 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3446 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0012 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0004 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0006 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 179.9997 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0019 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -180.0011 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0013 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0011 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -180.0002 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) -0.0004 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0006 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0013 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0018 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0011 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0005 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0007 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -180.0017 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) -0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953071 0.580219 0.000055 2 6 0 0.445714 0.579420 0.000493 3 6 0 1.118992 1.788445 -0.000047 4 6 0 -0.942472 2.978780 -0.001486 5 6 0 -1.653021 1.791248 -0.000932 6 1 0 -1.495696 -0.359580 0.000489 7 1 0 1.011297 -0.344763 0.001258 8 1 0 2.198394 1.879474 0.000238 9 1 0 0.917815 3.820284 -0.001429 10 1 0 -1.403285 3.959110 -0.002243 11 1 0 -2.736174 1.819126 -0.001282 12 7 0 0.409298 2.939631 -0.001024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.398594 1.383851 0.000000 4 C 2.398585 2.772001 2.380448 0.000000 5 C 1.398757 2.423472 2.772014 1.383876 0.000000 6 H 1.085202 2.156570 3.383874 3.383889 2.156574 7 H 2.171252 1.083512 2.135925 3.855276 3.414840 8 H 3.408782 2.182208 1.083234 3.327689 3.852425 9 H 3.741422 3.275070 2.041775 2.041763 3.275085 10 H 3.408754 3.852416 3.327713 1.083235 2.182200 11 H 2.171256 3.414863 3.855288 2.135923 1.083512 12 N 2.724495 2.360492 1.352367 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 2.521136 12 N 3.809698 3.339109 2.079615 1.016926 2.079615 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): 5.7829710 5.6657604 2.8618828 ********************************************************************** 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 4.757767 0.514044 -0.034427 -0.034428 0.514063 0.381155 2 C 0.514044 4.781470 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 0.544334 0.004485 5 C 0.514063 -0.018851 -0.035859 0.544334 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 0.382043 -0.024925 -0.000107 11 H -0.026762 0.003881 0.000292 -0.034465 0.384672 -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 0.382043 -0.034465 0.360865 5 C 0.003881 0.000146 0.003910 -0.024925 0.384672 -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 -0.008382 2 C -0.105565 3 C 0.178755 4 C 0.178766 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 -0.472588 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182241 2 C 0.083956 3 C 0.390185 4 C 0.390198 5 C 0.083958 12 N -0.130539 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= -11.1738 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= 0.0002 YYYX= 0.0013 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6974 XXZZ= -51.4838 YYZZ= -53.7618 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159891866673D+02 E-N=-9.985016401649D+02 KE= 2.461911663991D+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 b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine \\pyridium optimization\\1,1\C,-0.9530707804,0.5802191794,0.0000546025 \C,0.4457138115,0.5794200993,0.0004929473\C,1.1189919002,1.7884447814, -0.0000472405\C,-0.9424715888,2.978779882,-0.001485795\C,-1.6530205598 ,1.7912480493,-0.0009319313\H,-1.49569632,-0.3595795562,0.0004888658\H ,1.0112969513,-0.3447629078,0.0012578468\H,2.1983941731,1.8794744942,0 .0002380803\H,0.917814677,3.8202842736,-0.001429457\H,-1.4032853439,3. 9591104189,-0.0022428945\H,-2.7361742214,1.8191264605,-0.0012817772\N, 0.4092982214,2.9396311053,-0.0010242471\\Version=EM64L-G09RevC.01\Stat e=1-A\HF=-248.6680608\RMSD=8.982e-09\RMSF=3.928e-05\Dipole=0.3684248,0 .6381016,-0.0002864\Quadrupole=3.4546961,4.8527089,-8.307405,1.2108514 ,0.0029238,-0.0080278\PG=C01 [X(C5H6N1)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 4 minutes 30.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 16:36:41 2013.