Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66290/Gau-9428.inp -scrdir=/home/scan-user-1/run/66290/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9429. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2962178.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 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; ----------------------- Pyridinium optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.0616 -0.90688 0.00001 C 0.25472 -1.37267 0.00007 C 1.31622 -0.4659 -0.00006 C 1.06152 0.90697 0.00001 C -1.31626 0.4658 -0.00006 H -1.88721 -1.61248 -0.00007 H 0.45267 -2.44056 0.00008 H 2.34006 -0.82819 -0.00015 H 1.88731 1.61236 0.00001 H -0.4528 2.44053 0.00001 H -2.34002 0.82834 -0.00006 N -0.25461 1.37269 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,5) 1.3961 estimate D2E/DX2 ! ! R3 R(1,6) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3961 estimate D2E/DX2 ! ! R5 R(2,7) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,8) 1.086 estimate D2E/DX2 ! ! R8 R(4,9) 1.086 estimate D2E/DX2 ! ! R9 R(4,12) 1.3961 estimate D2E/DX2 ! ! R10 R(5,11) 1.0861 estimate D2E/DX2 ! ! R11 R(5,12) 1.3963 estimate D2E/DX2 ! ! R12 R(10,12) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9949 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0078 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0079 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.988 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.004 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9948 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0086 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.9966 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9934 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.9972 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0094 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.0107 estimate D2E/DX2 ! ! A14 A(1,5,12) 119.9946 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.9947 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0083 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0014 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.9904 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0058 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9977 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.99 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0019 estimate D2E/DX2 ! ! D5 D(2,1,5,11) -179.9972 estimate D2E/DX2 ! ! D6 D(2,1,5,12) -0.0055 estimate D2E/DX2 ! ! D7 D(6,1,5,11) 0.007 estimate D2E/DX2 ! ! D8 D(6,1,5,12) 179.9987 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0117 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -179.9914 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0005 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 179.9942 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -0.0063 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0027 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 179.9968 estimate D2E/DX2 ! ! D17 D(3,4,12,5) -0.0051 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9942 estimate D2E/DX2 ! ! D19 D(9,4,12,5) 179.9945 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0054 estimate D2E/DX2 ! ! D21 D(1,5,12,4) 0.0109 estimate D2E/DX2 ! ! D22 D(1,5,12,10) -180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,4) -179.9973 estimate D2E/DX2 ! ! D24 D(11,5,12,10) -0.0082 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 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -1.316262 0.465796 -0.000056 6 1 0 -1.887214 -1.612478 -0.000065 7 1 0 0.452667 -2.440560 0.000077 8 1 0 2.340064 -0.828187 -0.000148 9 1 0 1.887310 1.612355 0.000009 10 1 0 -0.452800 2.440527 0.000014 11 1 0 -2.340022 0.828335 -0.000059 12 7 0 -0.254608 1.372692 0.000061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396297 0.000000 5 C 1.396099 2.418257 2.792496 2.418361 0.000000 6 H 1.086056 2.155320 3.402446 3.878483 2.155275 7 H 2.155265 1.086077 2.155227 3.402447 3.402354 8 H 3.402569 2.155251 1.086049 2.155329 3.878545 9 H 3.878477 3.402312 2.155294 1.086049 3.402568 10 H 3.402317 3.878284 3.402465 2.155217 2.155256 11 H 2.155306 3.402520 3.878553 3.402449 1.086057 12 N 2.418196 2.792212 2.418250 1.396097 1.396270 6 7 8 9 10 6 H 0.000000 7 H 2.482088 0.000000 8 H 4.299418 2.482340 0.000000 9 H 4.964532 4.299340 2.482183 0.000000 10 H 4.299348 4.964361 4.299370 2.482334 0.000000 11 H 2.482459 4.299394 4.964602 4.299421 2.482090 12 N 3.402447 3.878289 3.402380 2.155284 1.086072 11 12 11 H 0.000000 12 N 2.155290 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 0.729809 1.209618 -0.000003 2 6 0 1.428575 0.000739 -0.000065 3 6 0 0.731321 -1.208744 0.000057 4 6 0 -0.664976 -1.209519 -0.000006 5 6 0 -0.666289 1.208841 0.000058 6 1 0 1.272443 2.150397 0.000067 7 1 0 2.514652 0.001518 -0.000075 8 1 0 1.274813 -2.149020 0.000150 9 1 0 -1.207369 -2.150430 -0.000007 10 1 0 -2.449708 -0.001342 -0.000012 11 1 0 -1.210016 2.148991 0.000061 12 7 0 -1.363637 -0.000818 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6904795 5.4572659 2.7857166 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 213.0033780576 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462439. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.659007636 A.U. after 14 cycles Convg = 0.4500D-08 -V/T = 2.0116 ********************************************************************** 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 -- -14.64331 -10.46295 -10.46292 -10.41654 -10.40820 Alpha occ. eigenvalues -- -10.40818 -1.18650 -1.02142 -0.98186 -0.85942 Alpha occ. eigenvalues -- -0.84712 -0.77527 -0.70259 -0.69658 -0.66376 Alpha occ. eigenvalues -- -0.64510 -0.62499 -0.57367 -0.57274 -0.50654 Alpha occ. eigenvalues -- -0.47461 Alpha virt. eigenvalues -- -0.26380 -0.22017 -0.14200 -0.07700 -0.07046 Alpha virt. eigenvalues -- -0.04809 -0.04180 -0.01020 0.01545 0.04916 Alpha virt. eigenvalues -- 0.06761 0.09366 0.10128 0.23357 0.24903 Alpha virt. eigenvalues -- 0.30592 0.31413 0.33412 0.35194 0.38703 Alpha virt. eigenvalues -- 0.39244 0.39719 0.40159 0.41181 0.43748 Alpha virt. eigenvalues -- 0.45818 0.49211 0.56977 0.58612 0.61382 Alpha virt. eigenvalues -- 0.62613 0.63787 0.64893 0.70232 0.71809 Alpha virt. eigenvalues -- 0.76178 0.78520 0.86776 0.88842 0.94037 Alpha virt. eigenvalues -- 0.95703 1.02144 1.03501 1.06299 1.16540 Alpha virt. eigenvalues -- 1.17256 1.19645 1.19843 1.22439 1.27092 Alpha virt. eigenvalues -- 1.50244 1.51600 1.53957 1.66892 1.68276 Alpha virt. eigenvalues -- 1.70889 1.72915 1.75019 1.75820 1.75874 Alpha virt. eigenvalues -- 1.80718 1.84542 1.85582 2.05352 2.06597 Alpha virt. eigenvalues -- 2.10608 2.12279 2.14139 2.18448 2.19687 Alpha virt. eigenvalues -- 2.20053 2.22503 2.23947 2.25432 2.26291 Alpha virt. eigenvalues -- 2.27472 2.36778 2.38012 2.38340 2.41849 Alpha virt. eigenvalues -- 2.54489 2.58082 2.58258 2.78283 2.81613 Alpha virt. eigenvalues -- 2.86560 2.94848 3.03481 3.03988 3.13104 Alpha virt. eigenvalues -- 3.25769 3.28744 3.70692 3.86745 3.93657 Alpha virt. eigenvalues -- 3.95782 4.11547 4.20795 4.53780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.779814 0.514863 -0.024807 -0.032615 0.542311 0.383640 2 C 0.514863 4.753709 0.515010 -0.033115 -0.033111 -0.028084 3 C -0.024807 0.515010 4.779843 0.542146 -0.032619 0.004187 4 C -0.032615 -0.033115 0.542146 4.723857 -0.050599 0.000193 5 C 0.542311 -0.033111 -0.032619 -0.050599 4.723874 -0.033840 6 H 0.383640 -0.028084 0.004187 0.000193 -0.033840 0.490082 7 H -0.033921 0.379679 -0.033918 0.004452 0.004452 -0.004722 8 H 0.004186 -0.028080 0.383641 -0.033841 0.000193 -0.000122 9 H 0.000190 0.003434 -0.026735 0.380439 0.002397 0.000007 10 H 0.002711 -0.000012 0.002711 -0.023654 -0.023651 -0.000076 11 H -0.026724 0.003433 0.000190 0.002398 0.380443 -0.003390 12 N -0.012286 -0.040713 -0.012284 0.340980 0.340882 0.003165 7 8 9 10 11 12 1 C -0.033921 0.004186 0.000190 0.002711 -0.026724 -0.012286 2 C 0.379679 -0.028080 0.003434 -0.000012 0.003433 -0.040713 3 C -0.033918 0.383641 -0.026735 0.002711 0.000190 -0.012284 4 C 0.004452 -0.033841 0.380439 -0.023654 0.002398 0.340980 5 C 0.004452 0.000193 0.002397 -0.023651 0.380443 0.340882 6 H -0.004722 -0.000122 0.000007 -0.000076 -0.003390 0.003165 7 H 0.499065 -0.004719 -0.000113 0.000010 -0.000113 -0.000024 8 H -0.004719 0.490083 -0.003391 -0.000076 0.000007 0.003165 9 H -0.000113 -0.003391 0.470090 -0.003025 -0.000091 -0.036519 10 H 0.000010 -0.000076 -0.003025 0.351878 -0.003025 0.336120 11 H -0.000113 0.000007 -0.000091 -0.003025 0.470101 -0.036528 12 N -0.000024 0.003165 -0.036519 0.336120 -0.036528 6.625421 Mulliken atomic charges: 1 1 C -0.097361 2 C -0.007012 3 C -0.097363 4 C 0.179359 5 C 0.179267 6 H 0.188957 7 H 0.189873 8 H 0.188953 9 H 0.213318 10 H 0.360088 11 H 0.213300 12 N -0.511379 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091596 2 C 0.182861 3 C 0.091589 4 C 0.392677 5 C 0.392567 12 N -0.151291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 442.8889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8767 Y= -0.0015 Z= 0.0002 Tot= 1.8767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0706 YY= -20.1460 ZZ= -35.6969 XY= 0.0027 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9006 YY= 3.8252 ZZ= -11.7258 XY= 0.0027 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3126 YYY= -0.0086 ZZZ= 0.0000 XYY= -2.7325 XXY= -0.0026 XXZ= 0.0000 XZZ= -1.4681 YZZ= -0.0014 YYZ= 0.0012 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.6428 YYYY= -204.3176 ZZZZ= -34.4757 XXXY= 0.0203 XXXZ= -0.0006 YYYX= 0.0043 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -67.3754 XXZZ= -53.4583 YYZZ= -54.7507 XXYZ= -0.0001 YYXZ= 0.0012 ZZXY= 0.0022 N-N= 2.130033780576D+02 E-N=-9.923822475653D+02 KE= 2.458048297012D+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 0.000700239 0.009150922 -0.000003417 2 6 -0.000298443 0.000946503 -0.000014120 3 6 -0.003862707 0.008478836 0.000010158 4 6 -0.022097993 -0.000055270 -0.000001511 5 6 0.020665126 0.008014668 0.000017135 6 1 -0.000938305 0.003608529 0.000003145 7 1 -0.000087359 0.000529128 0.000001840 8 1 -0.000419599 0.003689826 0.000002469 9 1 -0.007156460 0.005269037 -0.000000087 10 1 0.008873966 -0.047762958 0.000004455 11 1 0.004791716 0.007459820 -0.000002828 12 7 -0.000170182 0.000670959 -0.000017241 ------------------------------------------------------------------- Cartesian Forces: Max 0.047762958 RMS 0.010134824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048580318 RMS 0.010939222 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 --- 0.01742 0.01823 0.01922 0.01959 0.02058 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35270 0.35271 Eigenvalues --- 0.35272 0.35272 0.35273 0.35273 0.41956 Eigenvalues --- 0.41959 0.46241 0.46256 0.46260 0.46275 RFO step: Lambda=-1.69235712D-02 EMin= 1.74226602D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05009990 RMS(Int)= 0.00103994 Iteration 2 RMS(Cart)= 0.00125917 RMS(Int)= 0.00013948 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 -0.00019 0.00000 0.00350 0.00329 2.64191 R2 2.63824 -0.01338 0.00000 -0.02790 -0.02789 2.61035 R3 2.05235 -0.00163 0.00000 -0.00441 -0.00441 2.04793 R4 2.63819 -0.00006 0.00000 0.00377 0.00355 2.64174 R5 2.05239 -0.00054 0.00000 -0.00145 -0.00145 2.05094 R6 2.63862 -0.01347 0.00000 -0.02811 -0.02811 2.61051 R7 2.05234 -0.00163 0.00000 -0.00440 -0.00440 2.04794 R8 2.05234 -0.00202 0.00000 -0.00546 -0.00546 2.04687 R9 2.63824 -0.03808 0.00000 -0.08329 -0.08307 2.55517 R10 2.05235 -0.00203 0.00000 -0.00548 -0.00548 2.04687 R11 2.63857 -0.03811 0.00000 -0.08341 -0.08319 2.55538 R12 2.05238 -0.04858 0.00000 -0.13143 -0.13143 1.92095 A1 2.09435 -0.00455 0.00000 -0.01118 -0.01140 2.08295 A2 2.09431 0.00572 0.00000 0.02504 0.02515 2.11945 A3 2.09453 -0.00117 0.00000 -0.01386 -0.01375 2.08078 A4 2.09453 -0.00542 0.00000 -0.00684 -0.00728 2.08725 A5 2.09419 0.00272 0.00000 0.00348 0.00370 2.09789 A6 2.09447 0.00270 0.00000 0.00336 0.00358 2.09805 A7 2.09430 -0.00454 0.00000 -0.01116 -0.01138 2.08293 A8 2.09454 0.00570 0.00000 0.02494 0.02505 2.11960 A9 2.09434 -0.00115 0.00000 -0.01378 -0.01368 2.08066 A10 2.09428 0.00911 0.00000 0.05516 0.05505 2.14933 A11 2.09435 -0.00045 0.00000 -0.00992 -0.00970 2.08464 A12 2.09456 -0.00866 0.00000 -0.04523 -0.04535 2.04921 A13 2.09458 0.00908 0.00000 0.05502 0.05491 2.14949 A14 2.09430 -0.00045 0.00000 -0.00991 -0.00969 2.08461 A15 2.09430 -0.00863 0.00000 -0.04511 -0.04522 2.04908 A16 2.09454 0.01541 0.00000 0.04902 0.04944 2.14398 A17 2.09442 -0.00772 0.00000 -0.02456 -0.02477 2.06964 A18 2.09423 -0.00770 0.00000 -0.02446 -0.02467 2.06956 D1 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D2 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D3 3.14142 0.00000 0.00000 0.00011 0.00011 3.14153 D4 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D5 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D6 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D7 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D8 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D9 0.00020 -0.00001 0.00000 -0.00014 -0.00014 0.00006 D10 -3.14144 0.00000 0.00000 -0.00010 -0.00010 -3.14154 D11 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D13 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D14 -0.00011 0.00000 0.00000 0.00008 0.00009 -0.00002 D15 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D16 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D17 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D18 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D19 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D20 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D21 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00007 D22 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D23 -3.14155 0.00000 0.00000 -0.00002 -0.00003 -3.14157 D24 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00007 Item Value Threshold Converged? Maximum Force 0.048580 0.000450 NO RMS Force 0.010939 0.000300 NO Maximum Displacement 0.238259 0.001800 NO RMS Displacement 0.050361 0.001200 NO Predicted change in Energy=-8.883361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061968 -0.899431 -0.000009 2 6 0 0.254284 -1.370597 0.000008 3 6 0 1.313896 -0.458741 -0.000030 4 6 0 1.041535 0.895567 -0.000011 5 6 0 -1.293492 0.462366 -0.000023 6 1 0 -1.905735 -1.579510 -0.000040 7 1 0 0.452154 -2.437717 0.000036 8 1 0 2.345494 -0.790790 -0.000069 9 1 0 1.813857 1.655009 0.000004 10 1 0 -0.429358 2.314446 -0.000009 11 1 0 -2.286751 0.894409 -0.000015 12 7 0 -0.243912 1.314982 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398041 0.000000 3 C 2.416389 1.397948 0.000000 4 C 2.765274 2.399013 1.381424 0.000000 5 C 1.381338 2.399034 2.765304 2.374871 0.000000 6 H 1.083720 2.170098 3.409127 3.848689 2.131690 7 H 2.158446 1.085310 2.158459 3.384989 3.384932 8 H 3.409193 2.170100 1.083721 2.131691 3.848716 9 H 3.846496 3.403904 2.172073 1.083159 3.328365 10 H 3.275545 3.747920 3.275591 2.043708 2.043753 11 H 2.172086 3.403985 3.846515 3.328286 1.083155 12 N 2.360687 2.731398 2.360691 1.352140 1.352247 6 7 8 9 10 6 H 0.000000 7 H 2.509215 0.000000 8 H 4.323774 2.509403 0.000000 9 H 4.929247 4.313310 2.502912 0.000000 10 H 4.164442 4.833230 4.164408 2.338134 0.000000 11 H 2.503088 4.313313 4.929259 4.170551 2.338036 12 N 3.337625 3.816708 3.337559 2.085673 1.016522 11 12 11 H 0.000000 12 N 2.085683 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 0.715034 1.208269 0.000001 2 6 0 1.418484 0.000098 -0.000017 3 6 0 0.715300 -1.208120 0.000022 4 6 0 -0.665969 -1.187472 0.000002 5 6 0 -0.666146 1.187399 0.000014 6 1 0 1.229720 2.161971 0.000031 7 1 0 2.503793 0.000282 -0.000044 8 1 0 1.230023 -2.161803 0.000060 9 1 0 -1.271723 -2.085411 -0.000012 10 1 0 -2.329437 -0.000199 0.000001 11 1 0 -1.272188 2.085140 0.000006 12 7 0 -1.312915 -0.000145 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8050070 5.6592272 2.8655951 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 216.1214690407 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462439. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668002840 A.U. after 11 cycles Convg = 0.4837D-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 -0.000533448 -0.002918363 -0.000001702 2 6 -0.000192247 0.000793340 -0.000002301 3 6 0.001571499 -0.002454116 0.000001820 4 6 0.001081226 0.001646900 0.000001424 5 6 -0.001558319 0.001236912 0.000005006 6 1 0.000085879 -0.000033109 0.000001614 7 1 -0.000018124 0.000135367 -0.000000924 8 1 -0.000071920 -0.000072236 0.000001317 9 1 -0.000964340 0.001106655 -0.000001009 10 1 -0.000048019 0.000278135 0.000001975 11 1 0.000497733 0.001368191 -0.000001306 12 7 0.000150079 -0.001087676 -0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918363 RMS 0.000933881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002329404 RMS 0.000728416 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= -9.00D-03 DEPred=-8.88D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6247D-01 Trust test= 1.01D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01742 0.01816 0.01935 0.01973 0.02056 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.15679 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.21763 0.22000 0.22042 0.35268 0.35272 Eigenvalues --- 0.35272 0.35273 0.35273 0.36047 0.41738 Eigenvalues --- 0.41934 0.46067 0.46258 0.46259 0.48473 RFO step: Lambda=-1.12575900D-04 EMin= 1.74226599D-02 Quartic linear search produced a step of 0.01319. Iteration 1 RMS(Cart)= 0.00488922 RMS(Int)= 0.00002551 Iteration 2 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64191 0.00087 0.00004 0.00195 0.00199 2.64390 R2 2.61035 0.00233 -0.00037 0.00537 0.00500 2.61535 R3 2.04793 -0.00005 -0.00006 -0.00009 -0.00014 2.04779 R4 2.64174 0.00091 0.00005 0.00204 0.00208 2.64382 R5 2.05094 -0.00014 -0.00002 -0.00038 -0.00040 2.05054 R6 2.61051 0.00229 -0.00037 0.00528 0.00491 2.61543 R7 2.04794 -0.00005 -0.00006 -0.00009 -0.00015 2.04779 R8 2.04687 0.00009 -0.00007 0.00031 0.00024 2.04711 R9 2.55517 0.00008 -0.00110 0.00091 -0.00019 2.55499 R10 2.04687 0.00009 -0.00007 0.00031 0.00024 2.04711 R11 2.55538 0.00003 -0.00110 0.00079 -0.00031 2.55507 R12 1.92095 0.00028 -0.00173 0.00217 0.00044 1.92138 A1 2.08295 -0.00080 -0.00015 -0.00337 -0.00352 2.07943 A2 2.11945 0.00032 0.00033 0.00091 0.00124 2.12069 A3 2.08078 0.00048 -0.00018 0.00246 0.00228 2.08307 A4 2.08725 0.00114 -0.00010 0.00568 0.00558 2.09283 A5 2.09789 -0.00056 0.00005 -0.00280 -0.00275 2.09514 A6 2.09805 -0.00058 0.00005 -0.00288 -0.00283 2.09521 A7 2.08293 -0.00080 -0.00015 -0.00337 -0.00352 2.07941 A8 2.11960 0.00031 0.00033 0.00083 0.00117 2.12076 A9 2.08066 0.00049 -0.00018 0.00253 0.00235 2.08301 A10 2.14933 0.00173 0.00073 0.00990 0.01063 2.15995 A11 2.08464 -0.00046 -0.00013 -0.00218 -0.00230 2.08234 A12 2.04921 -0.00127 -0.00060 -0.00772 -0.00832 2.04089 A13 2.14949 0.00172 0.00072 0.00982 0.01055 2.16003 A14 2.08461 -0.00046 -0.00013 -0.00217 -0.00230 2.08232 A15 2.04908 -0.00126 -0.00060 -0.00765 -0.00825 2.04083 A16 2.14398 0.00138 0.00065 0.00540 0.00606 2.15004 A17 2.06964 -0.00069 -0.00033 -0.00272 -0.00305 2.06659 A18 2.06956 -0.00069 -0.00033 -0.00268 -0.00301 2.06655 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D3 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D5 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D6 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D10 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D11 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D12 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D13 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D14 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D15 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D18 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D19 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D20 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D21 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D22 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.020526 0.001800 NO RMS Displacement 0.004887 0.001200 NO Predicted change in Energy=-5.923987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064316 -0.902577 -0.000013 2 6 0 0.254237 -1.370424 -0.000017 3 6 0 1.317227 -0.460814 -0.000014 4 6 0 1.043368 0.895844 -0.000015 5 6 0 -1.295282 0.462000 -0.000006 6 1 0 -1.906969 -1.583913 -0.000016 7 1 0 0.452113 -2.437329 -0.000005 8 1 0 2.348211 -0.794516 -0.000019 9 1 0 1.807105 1.664096 -0.000008 10 1 0 -0.428718 2.311025 -0.000014 11 1 0 -2.283721 0.905271 0.000000 12 7 0 -0.243250 1.311331 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399093 0.000000 3 C 2.422169 1.399049 0.000000 4 C 2.770676 2.399729 1.384023 0.000000 5 C 1.383985 2.399746 2.770702 2.378550 0.000000 6 H 1.083644 2.171725 3.414205 3.854047 2.135397 7 H 2.157550 1.085100 2.157553 3.385207 3.385188 8 H 3.414237 2.171727 1.083644 2.135400 3.854072 9 H 3.851346 3.408770 2.180647 1.083285 3.327137 10 H 3.275854 3.744261 3.275884 2.042002 2.042015 11 H 2.180656 3.408814 3.851365 3.327102 1.083283 12 N 2.361257 2.727508 2.361268 1.352041 1.352085 6 7 8 9 10 6 H 0.000000 7 H 2.508702 0.000000 8 H 4.327783 2.508789 0.000000 9 H 4.933955 4.319455 2.517453 0.000000 10 H 4.166025 4.829361 4.166020 2.327536 0.000000 11 H 2.517534 4.319463 4.933971 4.160609 2.327483 12 N 3.339221 3.812608 3.339201 2.080481 1.016753 11 12 11 H 0.000000 12 N 2.080482 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 0.716397 1.211256 0.000000 2 6 0 1.417179 0.000320 0.000004 3 6 0 0.716997 -1.210913 0.000001 4 6 0 -0.666860 -1.189421 0.000003 5 6 0 -0.667411 1.189130 -0.000007 6 1 0 1.232384 2.164168 0.000003 7 1 0 2.502279 0.000617 -0.000007 8 1 0 1.233372 -2.163615 0.000006 9 1 0 -1.282713 -2.080617 -0.000004 10 1 0 -2.327082 -0.000541 0.000001 11 1 0 -1.283743 2.079992 -0.000013 12 7 0 -1.310330 -0.000319 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7884876 5.6591002 2.8615313 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 215.9796907443 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462439. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668069979 A.U. after 10 cycles Convg = 0.4095D-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 0.000119891 -0.000157133 0.000000025 2 6 -0.000176820 0.000838584 0.000001510 3 6 -0.000044933 -0.000152972 -0.000001076 4 6 0.000669631 -0.000208832 0.000000412 5 6 -0.000531109 -0.000400105 -0.000001283 6 1 0.000105695 -0.000034773 0.000000348 7 1 0.000014730 -0.000064170 -0.000000874 8 1 -0.000087805 -0.000074964 0.000000448 9 1 -0.000205114 0.000172796 -0.000000499 10 1 -0.000015930 0.000098227 0.000000107 11 1 0.000126467 0.000229663 -0.000000068 12 7 0.000025296 -0.000246322 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838584 RMS 0.000234230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000485904 RMS 0.000159559 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= -6.71D-05 DEPred=-5.92D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1654D-02 Trust test= 1.13D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01742 0.01815 0.01938 0.01975 0.02055 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.13136 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16177 Eigenvalues --- 0.20152 0.22000 0.22042 0.35264 0.35272 Eigenvalues --- 0.35273 0.35273 0.35296 0.36085 0.41960 Eigenvalues --- 0.43253 0.46255 0.46259 0.46629 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.18548754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17566 -0.17566 Iteration 1 RMS(Cart)= 0.00131789 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000195 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 2.64390 -0.00025 0.00035 -0.00097 -0.00062 2.64328 R2 2.61535 -0.00017 0.00088 -0.00113 -0.00025 2.61510 R3 2.04779 -0.00006 -0.00003 -0.00018 -0.00021 2.04758 R4 2.64382 -0.00023 0.00037 -0.00092 -0.00056 2.64326 R5 2.05054 0.00007 -0.00007 0.00027 0.00020 2.05074 R6 2.61543 -0.00019 0.00086 -0.00117 -0.00030 2.61512 R7 2.04779 -0.00006 -0.00003 -0.00018 -0.00021 2.04758 R8 2.04711 -0.00002 0.00004 -0.00011 -0.00007 2.04704 R9 2.55499 0.00025 -0.00003 0.00065 0.00062 2.55561 R10 2.04711 -0.00002 0.00004 -0.00011 -0.00007 2.04704 R11 2.55507 0.00023 -0.00005 0.00062 0.00056 2.55563 R12 1.92138 0.00010 0.00008 0.00018 0.00026 1.92164 A1 2.07943 -0.00014 -0.00062 -0.00042 -0.00104 2.07838 A2 2.12069 -0.00003 0.00022 -0.00042 -0.00020 2.12049 A3 2.08307 0.00017 0.00040 0.00084 0.00124 2.08431 A4 2.09283 0.00049 0.00098 0.00157 0.00255 2.09538 A5 2.09514 -0.00024 -0.00048 -0.00077 -0.00125 2.09389 A6 2.09521 -0.00025 -0.00050 -0.00080 -0.00130 2.09392 A7 2.07941 -0.00014 -0.00062 -0.00041 -0.00103 2.07838 A8 2.12076 -0.00003 0.00020 -0.00045 -0.00025 2.12052 A9 2.08301 0.00017 0.00041 0.00086 0.00128 2.08429 A10 2.15995 0.00040 0.00187 0.00119 0.00306 2.16301 A11 2.08234 -0.00025 -0.00040 -0.00089 -0.00129 2.08105 A12 2.04089 -0.00015 -0.00146 -0.00030 -0.00176 2.03913 A13 2.16003 0.00039 0.00185 0.00115 0.00300 2.16304 A14 2.08232 -0.00025 -0.00040 -0.00088 -0.00128 2.08104 A15 2.04083 -0.00014 -0.00145 -0.00027 -0.00172 2.03911 A16 2.15004 0.00029 0.00106 0.00104 0.00210 2.15214 A17 2.06659 -0.00015 -0.00054 -0.00053 -0.00107 2.06553 A18 2.06655 -0.00014 -0.00053 -0.00051 -0.00103 2.06552 D1 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D9 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 D10 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D11 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 D13 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D14 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D15 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D18 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D19 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D20 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D21 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14159 D24 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.004170 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-3.890610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064884 -0.902908 -0.000009 2 6 0 0.253954 -1.368966 -0.000010 3 6 0 1.317877 -0.460901 -0.000015 4 6 0 1.044377 0.895665 -0.000012 5 6 0 -1.296143 0.461482 -0.000013 6 1 0 -1.906446 -1.585415 -0.000008 7 1 0 0.451875 -2.435972 -0.000014 8 1 0 2.348246 -0.796134 -0.000019 9 1 0 1.805922 1.666040 -0.000016 10 1 0 -0.428467 2.309728 -0.000005 11 1 0 -2.283318 0.907478 -0.000012 12 7 0 -0.242989 1.309897 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398766 0.000000 3 C 2.423411 1.398753 0.000000 4 C 2.771975 2.398608 1.383862 0.000000 5 C 1.383850 2.398612 2.771983 2.380451 0.000000 6 H 1.083533 2.171217 3.414790 3.855271 2.135944 7 H 2.156581 1.085207 2.156585 3.383912 3.383904 8 H 3.414800 2.171220 1.083532 2.135944 3.855278 9 H 3.852405 3.408792 2.182216 1.083249 3.327727 10 H 3.275065 3.741455 3.275073 2.041775 2.041782 11 H 2.182218 3.408804 3.852410 3.327716 1.083248 12 N 2.360512 2.724566 2.360515 1.352368 1.352383 6 7 8 9 10 6 H 0.000000 7 H 2.507016 0.000000 8 H 4.327283 2.507048 0.000000 9 H 4.934941 4.319715 2.521193 0.000000 10 H 4.166120 4.826662 4.166115 2.325259 0.000000 11 H 2.521219 4.319715 4.934945 4.159003 2.325248 12 N 3.339150 3.809773 3.339142 2.079634 1.016889 11 12 11 H 0.000000 12 N 2.079635 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 0.716687 1.211739 -0.000002 2 6 0 1.415531 0.000062 -0.000002 3 6 0 0.716807 -1.211671 0.000004 4 6 0 -0.666889 -1.190253 0.000001 5 6 0 -0.666996 1.190199 0.000002 6 1 0 1.234205 2.163694 -0.000003 7 1 0 2.500738 0.000126 0.000003 8 1 0 1.234393 -2.163589 0.000008 9 1 0 -1.285399 -2.079564 0.000005 10 1 0 -2.325924 -0.000107 -0.000006 11 1 0 -1.285606 2.079439 0.000001 12 7 0 -1.309035 -0.000064 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7830908 5.6655908 2.8618689 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 215.9886103885 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=27462439. SCF Done: E(RB3LYP) = -248.668073968 A.U. after 7 cycles Convg = 0.6634D-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 -0.000002795 0.000056209 -0.000000226 2 6 -0.000007367 0.000009315 -0.000000684 3 6 -0.000015054 0.000064362 0.000000346 4 6 0.000022761 -0.000070532 -0.000000071 5 6 0.000010516 -0.000062159 0.000001032 6 1 0.000028181 -0.000042939 -0.000000075 7 1 0.000005742 -0.000025059 0.000000314 8 1 -0.000011431 -0.000051868 -0.000000042 9 1 -0.000018326 0.000011133 0.000000208 10 1 0.000003365 -0.000015965 -0.000000095 11 1 0.000012096 0.000015482 -0.000000057 12 7 -0.000027688 0.000112021 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112021 RMS 0.000032358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059225 RMS 0.000019825 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= -3.99D-06 DEPred=-3.89D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.16D-03 DXNew= 8.4853D-01 2.1488D-02 Trust test= 1.03D+00 RLast= 7.16D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01742 0.01815 0.01939 0.01976 0.02055 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.12021 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16385 Eigenvalues --- 0.21294 0.22000 0.22154 0.35263 0.35273 Eigenvalues --- 0.35273 0.35278 0.35291 0.36002 0.41969 Eigenvalues --- 0.42206 0.46253 0.46259 0.46374 0.52000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.78975345D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03035 -0.03212 0.00178 Iteration 1 RMS(Cart)= 0.00016157 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 2.64328 -0.00003 -0.00002 -0.00006 -0.00008 2.64320 R2 2.61510 0.00000 -0.00002 0.00002 0.00000 2.61510 R3 2.04758 0.00001 -0.00001 0.00002 0.00001 2.04759 R4 2.64326 -0.00003 -0.00002 -0.00005 -0.00007 2.64319 R5 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R6 2.61512 -0.00001 -0.00002 0.00001 -0.00001 2.61511 R7 2.04758 0.00001 -0.00001 0.00002 0.00001 2.04759 R8 2.04704 0.00000 0.00000 -0.00001 -0.00002 2.04703 R9 2.55561 0.00003 0.00002 0.00006 0.00008 2.55569 R10 2.04704 0.00000 0.00000 -0.00001 -0.00001 2.04703 R11 2.55563 0.00002 0.00002 0.00005 0.00006 2.55570 R12 1.92164 -0.00002 0.00001 -0.00006 -0.00005 1.92159 A1 2.07838 0.00001 -0.00003 0.00003 0.00001 2.07839 A2 2.12049 -0.00006 -0.00001 -0.00034 -0.00035 2.12014 A3 2.08431 0.00005 0.00003 0.00031 0.00034 2.08465 A4 2.09538 0.00000 0.00007 -0.00006 0.00001 2.09539 A5 2.09389 0.00000 -0.00003 0.00004 0.00000 2.09389 A6 2.09392 0.00000 -0.00003 0.00002 -0.00001 2.09390 A7 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A8 2.12052 -0.00006 -0.00001 -0.00035 -0.00036 2.12015 A9 2.08429 0.00005 0.00003 0.00032 0.00035 2.08464 A10 2.16301 0.00002 0.00007 0.00009 0.00016 2.16318 A11 2.08105 0.00001 -0.00004 0.00009 0.00005 2.08110 A12 2.03913 -0.00003 -0.00004 -0.00018 -0.00022 2.03891 A13 2.16304 0.00001 0.00007 0.00008 0.00015 2.16319 A14 2.08104 0.00001 -0.00003 0.00009 0.00005 2.08109 A15 2.03911 -0.00003 -0.00004 -0.00017 -0.00020 2.03890 A16 2.15214 -0.00004 0.00005 -0.00019 -0.00014 2.15201 A17 2.06553 0.00002 -0.00003 0.00009 0.00007 2.06559 A18 2.06552 0.00002 -0.00003 0.00010 0.00007 2.06559 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 -3.14159 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 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.641922D-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) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3839 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0826 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4953 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.4221 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0564 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9711 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0823 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4967 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 119.4211 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9315 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2352 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.8333 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9329 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2347 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8323 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.3088 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3459 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.3453 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0004 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0002 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.0004 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0003 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -0.0002 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -180.0 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) -0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -180.0005 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) -0.0002 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) 0.0006 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 180.0003 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0002 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064884 -0.902908 -0.000009 2 6 0 0.253954 -1.368966 -0.000010 3 6 0 1.317877 -0.460901 -0.000015 4 6 0 1.044377 0.895665 -0.000012 5 6 0 -1.296143 0.461482 -0.000013 6 1 0 -1.906446 -1.585415 -0.000008 7 1 0 0.451875 -2.435972 -0.000014 8 1 0 2.348246 -0.796134 -0.000019 9 1 0 1.805922 1.666040 -0.000016 10 1 0 -0.428467 2.309728 -0.000005 11 1 0 -2.283318 0.907478 -0.000012 12 7 0 -0.242989 1.309897 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398766 0.000000 3 C 2.423411 1.398753 0.000000 4 C 2.771975 2.398608 1.383862 0.000000 5 C 1.383850 2.398612 2.771983 2.380451 0.000000 6 H 1.083533 2.171217 3.414790 3.855271 2.135944 7 H 2.156581 1.085207 2.156585 3.383912 3.383904 8 H 3.414800 2.171220 1.083532 2.135944 3.855278 9 H 3.852405 3.408792 2.182216 1.083249 3.327727 10 H 3.275065 3.741455 3.275073 2.041775 2.041782 11 H 2.182218 3.408804 3.852410 3.327716 1.083248 12 N 2.360512 2.724566 2.360515 1.352368 1.352383 6 7 8 9 10 6 H 0.000000 7 H 2.507016 0.000000 8 H 4.327283 2.507048 0.000000 9 H 4.934941 4.319715 2.521193 0.000000 10 H 4.166120 4.826662 4.166115 2.325259 0.000000 11 H 2.521219 4.319715 4.934945 4.159003 2.325248 12 N 3.339150 3.809773 3.339142 2.079634 1.016889 11 12 11 H 0.000000 12 N 2.079635 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 0.716687 1.211739 -0.000002 2 6 0 1.415531 0.000062 -0.000002 3 6 0 0.716807 -1.211671 0.000004 4 6 0 -0.666889 -1.190253 0.000001 5 6 0 -0.666996 1.190199 0.000002 6 1 0 1.234205 2.163694 -0.000003 7 1 0 2.500738 0.000126 0.000003 8 1 0 1.234393 -2.163589 0.000008 9 1 0 -1.285399 -2.079564 0.000005 10 1 0 -2.325924 -0.000107 -0.000006 11 1 0 -1.285606 2.079439 0.000001 12 7 0 -1.309035 -0.000064 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7830908 5.6655908 2.8618689 ********************************************************************** 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 -1.21401 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79010 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25841 -0.22035 -0.12816 -0.07317 -0.05982 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00496 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08175 0.09928 0.10519 0.22788 0.25360 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34487 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61127 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64881 0.70355 0.71889 Alpha virt. eigenvalues -- 0.76126 0.78771 0.86487 0.90183 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17286 1.19577 1.19722 1.22930 1.27447 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67950 1.68150 Alpha virt. eigenvalues -- 1.74585 1.75805 1.76375 1.76526 1.77669 Alpha virt. eigenvalues -- 1.81694 1.87602 1.91155 2.06879 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 2.19604 2.20169 Alpha virt. eigenvalues -- 2.20807 2.22533 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27925 2.36168 2.39380 2.39827 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60422 2.61724 2.83163 2.85818 Alpha virt. eigenvalues -- 2.90802 3.03109 3.03176 3.04325 3.17193 Alpha virt. eigenvalues -- 3.28348 3.32198 3.75442 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13669 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781386 0.514063 -0.018871 -0.035856 0.544351 0.384670 2 C 0.514063 4.757827 0.514072 -0.034410 -0.034410 -0.026767 3 C -0.018871 0.514072 4.781386 0.544340 -0.035856 0.003882 4 C -0.035856 -0.034410 0.544340 4.712278 -0.053541 0.000292 5 C 0.544351 -0.034410 -0.035856 -0.053541 4.712278 -0.034468 6 H 0.384670 -0.026767 0.003882 0.000292 -0.034468 0.487336 7 H -0.034064 0.381155 -0.034063 0.004485 0.004485 -0.004563 8 H 0.003882 -0.026766 0.384670 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024922 0.382041 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027775 -0.027775 -0.000105 11 H -0.024921 0.003233 0.000146 0.003085 0.382041 -0.003080 12 N -0.013239 -0.042672 -0.013239 0.360877 0.360870 0.003386 7 8 9 10 11 12 1 C -0.034064 0.003882 0.000146 0.003910 -0.024921 -0.013239 2 C 0.381155 -0.026766 0.003233 -0.000052 0.003233 -0.042672 3 C -0.034063 0.384670 -0.024922 0.003910 0.000146 -0.013239 4 C 0.004485 -0.034469 0.382041 -0.027775 0.003085 0.360877 5 C 0.004485 0.000292 0.003085 -0.027775 0.382041 0.360870 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003080 0.003386 7 H 0.496700 -0.004563 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004563 0.487336 -0.003080 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003080 0.473714 -0.004807 -0.000135 -0.040609 10 H 0.000013 -0.000105 -0.004807 0.358383 -0.004807 0.357169 11 H -0.000107 0.000009 -0.000135 -0.004807 0.473714 -0.040609 12 N -0.000012 0.003386 -0.040609 0.357169 -0.040609 6.537160 Mulliken atomic charges: 1 1 C -0.105456 2 C -0.008506 3 C -0.105455 4 C 0.178654 5 C 0.178649 6 H 0.189517 7 H 0.190642 8 H 0.189517 9 H 0.211433 10 H 0.342042 11 H 0.211432 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084061 2 C 0.182136 3 C 0.084062 4 C 0.390086 5 C 0.390080 12 N -0.130426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1675 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0001 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7627 YY= -20.5246 ZZ= -35.4046 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4679 YY= 3.7060 ZZ= -11.1739 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2123 YYY= -0.0007 ZZZ= 0.0000 XYY= -2.8396 XXY= -0.0001 XXZ= 0.0000 XZZ= -1.7583 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6034 YYYY= -204.3937 ZZZZ= -34.0056 XXXY= 0.0013 XXXZ= 0.0001 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0002 XXYY= -64.6970 XXZZ= -51.4852 YYZZ= -53.7611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.159886103885D+02 E-N=-9.985003989281D+02 KE= 2.461910543960D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\20- Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Pyridinium optim isation\\1,1\C,-1.0648841522,-0.902907871,-0.0000094662\C,0.2539544982 ,-1.3689656917,-0.0000097461\C,1.317876665,-0.4609013503,-0.0000150375 \C,1.0443770037,0.8956650078,-0.0000121141\C,-1.296142963,0.4614822532 ,-0.000012904\H,-1.9064464229,-1.5854149593,-0.0000084102\H,0.45187531 57,-2.4359716223,-0.0000138591\H,2.3482464585,-0.7961337018,-0.0000188 75\H,1.8059223495,1.666039582,-0.0000161283\H,-0.4284672525,2.30972773 35,-0.0000051475\H,-2.2833181538,0.9074777061,-0.0000124826\N,-0.24298 93462,1.3098969139,-0.0000078294\\Version=EM64L-G09RevC.01\State=1-A\H F=-248.668074\RMSD=6.634e-09\RMSF=3.236e-05\Dipole=-0.1343688,0.724401 7,-0.000001\Quadrupole=2.848361,5.4591938,-8.3075548,-0.5015448,-0.000 0209,0.0000132\PG=C01 [X(C5H6N1)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 3 minutes 57.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:11:08 2012.