Entering Link 1 = C:\G09W\l1.exe PID= 6404. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\Pyridinium\pyridinium.chk ---------------------------------------- # 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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.87193 2.16621 0. C 0.52323 2.16621 0. C 1.22076 3.37396 0. C 0.52311 4.58247 -0.0012 C -0.87172 4.58239 -0.00168 H -1.42169 1.2139 0.00045 H 1.07273 1.2137 0.00132 H 2.32044 3.37404 0.00063 H 1.07331 5.53462 -0.00126 H -1.42184 5.53468 -0.00263 H -2.66892 3.37437 -0.00086 N -1.56932 3.37419 -0.00068 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(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,12) 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(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0047 estimate D2E/DX2 ! ! A15 A(10,5,12) 119.984 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,11) 120.008 estimate D2E/DX2 ! ! A18 A(5,12,11) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,12,5) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,12,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0131 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D20 D(9,4,5,12) -179.9563 estimate D2E/DX2 ! ! D21 D(4,5,12,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 179.9881 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0007 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 -0.871935 2.166213 0.000000 2 6 0 0.523225 2.166213 0.000000 3 6 0 1.220763 3.373964 0.000000 4 6 0 0.523109 4.582473 -0.001199 5 6 0 -0.871716 4.582395 -0.001678 6 1 0 -1.421694 1.213896 0.000450 7 1 0 1.072733 1.213700 0.001315 8 1 0 2.320443 3.374044 0.000634 9 1 0 1.073309 5.534616 -0.001258 10 1 0 -1.421838 5.534676 -0.002631 11 1 0 -2.668921 3.374372 -0.000862 12 7 0 -1.569317 3.374189 -0.000682 --------------------------------------------------------------------- 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 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 H 2.165365 3.413128 3.889684 3.412999 2.165471 12 N 1.394829 2.416183 2.790080 2.416236 1.395138 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 2.165331 3.412938 3.889760 3.413344 2.165516 11 12 11 H 0.000000 12 N 1.099604 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 -0.664571 -1.208358 -0.000005 2 6 0 0.730589 -1.207656 -0.000366 3 6 0 1.427519 0.000445 0.000197 4 6 0 0.729257 1.208603 -0.000077 5 6 0 -0.665568 1.207824 -0.000195 6 1 0 -1.213851 -2.160952 0.000001 7 1 0 1.280576 -2.159894 0.000220 8 1 0 2.527199 0.001078 0.000547 9 1 0 1.278978 2.161023 0.000308 10 1 0 -1.216169 2.159829 -0.000419 11 1 0 -2.462165 -0.001103 0.000343 12 7 0 -1.362561 -0.000733 0.000238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865083 5.4531345 2.7836885 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 212.7651038180 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=27463075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657111213 A.U. after 14 cycles Convg = 0.4463D-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 -10.46355 -10.46348 -10.41719 -10.40886 Alpha occ. eigenvalues -- -10.40882 -1.18604 -1.02069 -0.98087 -0.85708 Alpha occ. eigenvalues -- -0.84557 -0.77225 -0.70194 -0.69249 -0.66053 Alpha occ. eigenvalues -- -0.64268 -0.62502 -0.57136 -0.57048 -0.50636 Alpha occ. eigenvalues -- -0.47441 Alpha virt. eigenvalues -- -0.26304 -0.21941 -0.14688 -0.07581 -0.07432 Alpha virt. eigenvalues -- -0.05105 -0.04596 -0.01215 0.01193 0.04775 Alpha virt. eigenvalues -- 0.06933 0.09294 0.10276 0.23377 0.24952 Alpha virt. eigenvalues -- 0.30663 0.31418 0.33522 0.35293 0.38694 Alpha virt. eigenvalues -- 0.39402 0.39751 0.40152 0.41198 0.43884 Alpha virt. eigenvalues -- 0.45822 0.49214 0.56405 0.58602 0.60677 Alpha virt. eigenvalues -- 0.62068 0.63161 0.64224 0.70245 0.71107 Alpha virt. eigenvalues -- 0.76125 0.78552 0.86969 0.88954 0.94129 Alpha virt. eigenvalues -- 0.95902 1.02174 1.03518 1.06394 1.16718 Alpha virt. eigenvalues -- 1.17455 1.19805 1.20008 1.21928 1.26635 Alpha virt. eigenvalues -- 1.49405 1.51169 1.54312 1.65736 1.66671 Alpha virt. eigenvalues -- 1.70196 1.72647 1.75237 1.76091 1.76140 Alpha virt. eigenvalues -- 1.81170 1.84837 1.85663 2.05447 2.06671 Alpha virt. eigenvalues -- 2.09667 2.11036 2.13012 2.17421 2.18554 Alpha virt. eigenvalues -- 2.18909 2.22822 2.23506 2.24406 2.26362 Alpha virt. eigenvalues -- 2.26375 2.35334 2.36908 2.38617 2.42130 Alpha virt. eigenvalues -- 2.52872 2.57193 2.57289 2.76571 2.79886 Alpha virt. eigenvalues -- 2.85616 2.92764 3.00596 3.01069 3.10893 Alpha virt. eigenvalues -- 3.23401 3.26171 3.68938 3.86598 3.93860 Alpha virt. eigenvalues -- 3.95824 4.11438 4.20740 4.53096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726709 0.543082 -0.034064 -0.032351 -0.051214 0.378343 2 C 0.543082 4.782054 0.516068 -0.025552 -0.032359 -0.026207 3 C -0.034064 0.516068 4.756420 0.515659 -0.034042 0.003353 4 C -0.032351 -0.025552 0.515659 4.782126 0.543388 0.000181 5 C -0.051214 -0.032359 -0.034042 0.543388 4.726791 0.002354 6 H 0.378343 -0.026207 0.003353 0.000181 0.002354 0.470143 7 H -0.033131 0.381089 -0.027470 0.004072 0.000193 -0.003317 8 H 0.004334 -0.033227 0.377355 -0.033225 0.004333 -0.000108 9 H 0.000193 0.004072 -0.027475 0.381081 -0.033108 0.000007 10 H 0.002355 0.000181 0.003351 -0.026195 0.378331 -0.000087 11 H -0.023496 0.002663 -0.000014 0.002662 -0.023490 -0.003010 12 N 0.341334 -0.012881 -0.040559 -0.012877 0.341132 -0.035958 7 8 9 10 11 12 1 C -0.033131 0.004334 0.000193 0.002355 -0.023496 0.341334 2 C 0.381089 -0.033227 0.004072 0.000181 0.002663 -0.012881 3 C -0.027470 0.377355 -0.027475 0.003351 -0.000014 -0.040559 4 C 0.004072 -0.033225 0.381081 -0.026195 0.002662 -0.012877 5 C 0.000193 0.004333 -0.033108 0.378331 -0.023490 0.341132 6 H -0.003317 -0.000108 0.000007 -0.000087 -0.003010 -0.035958 7 H 0.489765 -0.004619 -0.000116 0.000007 -0.000074 0.003079 8 H -0.004619 0.498724 -0.004615 -0.000108 0.000009 -0.000020 9 H -0.000116 -0.004615 0.489710 -0.003313 -0.000074 0.003077 10 H 0.000007 -0.000108 -0.003313 0.470179 -0.003009 -0.035963 11 H -0.000074 0.000009 -0.000074 -0.003009 0.352663 0.332748 12 N 0.003079 -0.000020 0.003077 -0.035963 0.332748 6.629197 Mulliken atomic charges: 1 1 C 0.177905 2 C -0.098984 3 C -0.008582 4 C -0.098971 5 C 0.177690 6 H 0.214306 7 H 0.190524 8 H 0.191168 9 H 0.190561 10 H 0.214271 11 H 0.362421 12 N -0.512309 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392210 2 C 0.091540 3 C 0.182586 4 C 0.091591 5 C 0.391961 12 N -0.149888 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= -1.9008 Y= -0.0018 Z= 0.0008 Tot= 1.9008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9470 YY= -20.0948 ZZ= -35.7729 XY= 0.0040 XZ= 0.0014 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9912 YY= 3.8434 ZZ= -11.8347 XY= 0.0040 XZ= 0.0014 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6038 YYY= -0.0098 ZZZ= 0.0014 XYY= -2.7463 XXY= -0.0002 XXZ= 0.0077 XZZ= -1.4827 YZZ= -0.0026 YYZ= 0.0015 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6466 YYYY= -204.1204 ZZZZ= -34.5741 XXXY= 0.0208 XXXZ= 0.0018 YYYX= 0.0121 YYYZ= -0.0056 ZZZX= 0.0008 ZZZY= -0.0008 XXYY= -67.3023 XXZZ= -53.7681 YYZZ= -55.0840 XXYZ= -0.0016 YYXZ= 0.0078 ZZXY= 0.0030 N-N= 2.127651038180D+02 E-N=-9.918649396356D+02 KE= 2.457120599736D+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 -0.009254431 0.013228660 -0.000028765 2 6 -0.004062729 -0.006519096 0.000118872 3 6 0.008845600 0.000399504 -0.000048517 4 6 -0.003663630 0.006058165 0.000032869 5 6 -0.009489749 -0.013144093 0.000035751 6 1 -0.001824283 0.013793769 0.000001240 7 1 -0.008161621 0.007553014 -0.000050942 8 1 -0.009536097 -0.000005276 -0.000003330 9 1 -0.008222801 -0.007542817 -0.000021459 10 1 -0.001756012 -0.013869752 0.000019291 11 1 0.055625704 -0.000018201 0.000009445 12 7 -0.008499952 0.000066123 -0.000064455 ------------------------------------------------------------------- Cartesian Forces: Max 0.055625704 RMS 0.011310826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055625708 RMS 0.011828325 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 --- 0.01758 0.01839 0.01938 0.01975 0.02074 Eigenvalues --- 0.02152 0.02154 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=-2.01966978D-02 EMin= 1.75813621D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05317391 RMS(Int)= 0.00102594 Iteration 2 RMS(Cart)= 0.00120148 RMS(Int)= 0.00013315 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01247 0.00000 -0.02572 -0.02572 2.61075 R2 2.07796 -0.01103 0.00000 -0.03087 -0.03087 2.04709 R3 2.63584 -0.03717 0.00000 -0.08046 -0.08025 2.55560 R4 2.63562 0.00097 0.00000 0.00586 0.00565 2.64127 R5 2.07805 -0.01062 0.00000 -0.02972 -0.02972 2.04833 R6 2.63697 0.00053 0.00000 0.00495 0.00474 2.64171 R7 2.07809 -0.00954 0.00000 -0.02668 -0.02668 2.05141 R8 2.63584 -0.01233 0.00000 -0.02544 -0.02543 2.61041 R9 2.07809 -0.01064 0.00000 -0.02979 -0.02979 2.04831 R10 2.07825 -0.01113 0.00000 -0.03116 -0.03116 2.04709 R11 2.63643 -0.03722 0.00000 -0.08068 -0.08047 2.55596 R12 2.07795 -0.05563 0.00000 -0.15562 -0.15562 1.92233 A1 2.09435 0.00904 0.00000 0.05379 0.05368 2.14803 A2 2.09437 -0.00047 0.00000 -0.00984 -0.00962 2.08474 A3 2.09447 -0.00857 0.00000 -0.04395 -0.04406 2.05041 A4 2.09455 -0.00459 0.00000 -0.01119 -0.01140 2.08315 A5 2.09406 -0.00113 0.00000 -0.01340 -0.01330 2.08076 A6 2.09458 0.00572 0.00000 0.02460 0.02470 2.11928 A7 2.09429 -0.00539 0.00000 -0.00668 -0.00710 2.08719 A8 2.09462 0.00269 0.00000 0.00331 0.00352 2.09814 A9 2.09427 0.00270 0.00000 0.00337 0.00358 2.09785 A10 2.09429 -0.00452 0.00000 -0.01098 -0.01118 2.08311 A11 2.09407 0.00574 0.00000 0.02478 0.02488 2.11895 A12 2.09483 -0.00121 0.00000 -0.01380 -0.01370 2.08113 A13 2.09459 0.00903 0.00000 0.05374 0.05363 2.14823 A14 2.09448 -0.00048 0.00000 -0.00992 -0.00971 2.08477 A15 2.09411 -0.00855 0.00000 -0.04382 -0.04392 2.05019 A16 2.09440 0.01546 0.00000 0.04860 0.04901 2.14341 A17 2.09453 -0.00774 0.00000 -0.02435 -0.02456 2.06998 A18 2.09426 -0.00772 0.00000 -0.02425 -0.02445 2.06980 D1 -3.14112 -0.00001 0.00000 -0.00031 -0.00031 -3.14143 D2 -0.00091 0.00002 0.00000 0.00052 0.00051 -0.00040 D3 0.00056 -0.00001 0.00000 -0.00033 -0.00034 0.00023 D4 3.14078 0.00002 0.00000 0.00049 0.00048 3.14126 D5 0.00026 -0.00001 0.00000 -0.00018 -0.00018 0.00008 D6 3.14140 0.00000 0.00000 0.00009 0.00010 3.14150 D7 -3.14124 -0.00001 0.00000 -0.00021 -0.00022 -3.14146 D8 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D9 -0.00099 0.00003 0.00000 0.00061 0.00060 -0.00039 D10 3.14093 0.00002 0.00000 0.00038 0.00038 3.14131 D11 -3.14120 0.00000 0.00000 -0.00019 -0.00020 -3.14140 D12 0.00072 -0.00002 0.00000 -0.00042 -0.00042 0.00029 D13 0.00060 -0.00001 0.00000 -0.00035 -0.00035 0.00025 D14 -3.14153 -0.00001 0.00000 -0.00007 -0.00006 -3.14159 D15 -3.14132 0.00000 0.00000 -0.00012 -0.00012 -3.14145 D16 -0.00026 0.00001 0.00000 0.00016 0.00017 -0.00010 D17 -3.14158 0.00000 0.00000 0.00003 0.00004 -3.14154 D18 0.00023 -0.00001 0.00000 -0.00019 -0.00018 0.00005 D19 0.00054 -0.00001 0.00000 -0.00026 -0.00025 0.00029 D20 -3.14083 -0.00002 0.00000 -0.00048 -0.00048 -3.14131 D21 -0.00066 0.00001 0.00000 0.00043 0.00044 -0.00022 D22 3.14138 0.00001 0.00000 0.00016 0.00016 3.14155 D23 3.14116 0.00000 0.00000 0.00020 0.00021 3.14137 D24 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.055626 0.000450 NO RMS Force 0.011828 0.000300 NO Maximum Displacement 0.263181 0.001800 NO RMS Displacement 0.053303 0.001200 NO Predicted change in Energy=-1.069506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865171 2.186810 0.000026 2 6 0 0.516225 2.166222 0.000296 3 6 0 1.219499 3.374102 -0.000037 4 6 0 0.516247 4.582264 -0.001108 5 6 0 -0.864968 4.561777 -0.001520 6 1 0 -1.469785 1.287963 0.000410 7 1 0 1.031182 1.212428 0.001294 8 1 0 2.305058 3.374199 0.000436 9 1 0 1.031619 5.535820 -0.001398 10 1 0 -1.469693 5.460548 -0.002391 11 1 0 -2.529651 3.374374 -0.001096 12 7 0 -1.512395 3.374238 -0.000823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381550 0.000000 3 C 2.399065 1.397701 0.000000 4 C 2.765234 2.416043 1.397935 0.000000 5 C 2.374967 2.765210 2.399079 1.381367 0.000000 6 H 1.083275 2.171538 3.403561 3.846654 3.329214 7 H 2.132036 1.083930 2.169862 3.408953 3.848835 8 H 3.385299 2.158502 1.085560 2.158535 3.385176 9 H 3.848855 3.408787 2.169868 1.083918 2.132089 10 H 3.329086 3.846618 3.403677 2.171484 1.083274 11 H 2.044701 3.276736 3.749150 3.276659 2.044772 12 N 1.352363 2.361061 2.731894 2.361084 1.352557 6 7 8 9 10 6 H 0.000000 7 H 2.502108 0.000000 8 H 4.312984 2.509186 0.000000 9 H 4.929637 4.323393 2.508836 0.000000 10 H 4.172586 4.929596 4.312959 2.502445 0.000000 11 H 2.340178 4.165759 4.834710 4.165872 2.340007 12 N 2.086711 3.338145 3.817454 3.338330 2.086748 11 12 11 H 0.000000 12 N 1.017256 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 -0.666633 -1.187164 0.000004 2 6 0 0.714755 -1.208291 -0.000146 3 6 0 1.418500 -0.000686 0.000070 4 6 0 0.715719 1.207751 -0.000038 5 6 0 -0.665504 1.187804 -0.000056 6 1 0 -1.271599 -2.085775 0.000003 7 1 0 1.229339 -2.162286 0.000103 8 1 0 2.504060 -0.001013 0.000224 9 1 0 1.231464 2.161106 0.000118 10 1 0 -1.269878 2.086811 -0.000185 11 1 0 -2.330650 0.001051 0.000115 12 7 0 -1.313394 0.000517 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8050339 5.6576824 2.8652055 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 216.1029369078 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=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667992925 A.U. after 13 cycles Convg = 0.1577D-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 -0.001377941 -0.001340236 -0.000009544 2 6 0.002639093 -0.001325071 0.000047248 3 6 -0.000540474 0.000116108 -0.000019791 4 6 0.002811070 0.001180016 0.000016970 5 6 -0.001536176 0.001272187 -0.000000276 6 1 -0.001353242 0.000904923 0.000003138 7 1 -0.000049765 0.000188507 -0.000016880 8 1 -0.000307137 -0.000012196 -0.000000702 9 1 -0.000074666 -0.000167796 -0.000008534 10 1 -0.001341687 -0.000897914 0.000006374 11 1 0.000347871 -0.000006443 0.000001435 12 7 0.000783055 0.000087915 -0.000019438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811070 RMS 0.000945200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002280382 RMS 0.000765098 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= 2.41D-01 DXNew= 5.0454D-01 7.2402D-01 Trust test= 1.02D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01832 0.01951 0.01988 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21799 0.22000 0.22035 0.33708 0.33712 Eigenvalues --- 0.33718 0.33720 0.33725 0.34716 0.41848 Eigenvalues --- 0.42098 0.46300 0.46454 0.46461 0.48221 RFO step: Lambda=-1.21481504D-04 EMin= 1.75813612D-02 Quartic linear search produced a step of 0.02037. Iteration 1 RMS(Cart)= 0.00529444 RMS(Int)= 0.00003059 Iteration 2 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 0.00219 -0.00052 0.00529 0.00477 2.61552 R2 2.04709 0.00000 -0.00063 0.00064 0.00001 2.04711 R3 2.55560 -0.00018 -0.00163 0.00100 -0.00062 2.55497 R4 2.64127 0.00108 0.00012 0.00239 0.00250 2.64378 R5 2.04833 -0.00019 -0.00061 0.00003 -0.00057 2.04776 R6 2.64171 0.00097 0.00010 0.00216 0.00225 2.64397 R7 2.05141 -0.00031 -0.00054 -0.00039 -0.00093 2.05048 R8 2.61041 0.00228 -0.00052 0.00549 0.00497 2.61537 R9 2.04831 -0.00018 -0.00061 0.00005 -0.00055 2.04775 R10 2.04709 0.00000 -0.00063 0.00065 0.00001 2.04710 R11 2.55596 -0.00028 -0.00164 0.00080 -0.00084 2.55512 R12 1.92233 -0.00035 -0.00317 0.00212 -0.00105 1.92128 A1 2.14803 0.00189 0.00109 0.01042 0.01152 2.15955 A2 2.08474 -0.00045 -0.00020 -0.00212 -0.00231 2.08243 A3 2.05041 -0.00144 -0.00090 -0.00831 -0.00920 2.04121 A4 2.08315 -0.00086 -0.00023 -0.00347 -0.00371 2.07944 A5 2.08076 0.00048 -0.00027 0.00252 0.00225 2.08301 A6 2.11928 0.00039 0.00050 0.00095 0.00146 2.12073 A7 2.08719 0.00108 -0.00014 0.00570 0.00555 2.09274 A8 2.09814 -0.00055 0.00007 -0.00293 -0.00285 2.09529 A9 2.09785 -0.00053 0.00007 -0.00277 -0.00269 2.09515 A10 2.08311 -0.00085 -0.00023 -0.00341 -0.00364 2.07946 A11 2.11895 0.00041 0.00051 0.00112 0.00163 2.12058 A12 2.08113 0.00044 -0.00028 0.00229 0.00202 2.08314 A13 2.14823 0.00188 0.00109 0.01036 0.01145 2.15968 A14 2.08477 -0.00046 -0.00020 -0.00217 -0.00236 2.08240 A15 2.05019 -0.00142 -0.00089 -0.00819 -0.00909 2.04110 A16 2.14341 0.00154 0.00100 0.00547 0.00648 2.14989 A17 2.06998 -0.00078 -0.00050 -0.00277 -0.00328 2.06670 A18 2.06980 -0.00076 -0.00050 -0.00270 -0.00320 2.06660 D1 -3.14143 0.00000 -0.00001 -0.00019 -0.00020 3.14156 D2 -0.00040 0.00001 0.00001 0.00040 0.00041 0.00002 D3 0.00023 -0.00001 -0.00001 -0.00024 -0.00024 -0.00001 D4 3.14126 0.00001 0.00001 0.00036 0.00037 -3.14156 D5 0.00008 0.00000 0.00000 -0.00012 -0.00013 -0.00005 D6 3.14150 0.00000 0.00000 0.00011 0.00011 -3.14157 D7 -3.14146 0.00000 0.00000 -0.00017 -0.00017 3.14156 D8 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D9 -0.00039 0.00001 0.00001 0.00042 0.00044 0.00005 D10 3.14131 0.00001 0.00001 0.00030 0.00031 -3.14157 D11 -3.14140 0.00000 0.00000 -0.00018 -0.00019 -3.14159 D12 0.00029 -0.00001 -0.00001 -0.00030 -0.00031 -0.00002 D13 0.00025 -0.00001 -0.00001 -0.00026 -0.00027 -0.00002 D14 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D15 -3.14145 0.00000 0.00000 -0.00014 -0.00015 -3.14159 D16 -0.00010 0.00000 0.00000 0.00009 0.00010 0.00000 D17 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D18 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D19 0.00029 -0.00001 -0.00001 -0.00026 -0.00026 0.00003 D20 -3.14131 -0.00001 -0.00001 -0.00032 -0.00033 3.14155 D21 -0.00022 0.00001 0.00001 0.00029 0.00030 0.00008 D22 3.14155 0.00000 0.00000 0.00005 0.00006 -3.14158 D23 3.14137 0.00000 0.00000 0.00023 0.00024 -3.14158 D24 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.020665 0.001800 NO RMS Displacement 0.005292 0.001200 NO Predicted change in Energy=-6.814969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864967 2.185053 0.000048 2 6 0 0.518934 2.163147 0.000525 3 6 0 1.219505 3.374127 -0.000052 4 6 0 0.519000 4.585261 -0.001038 5 6 0 -0.864825 4.563520 -0.001453 6 1 0 -1.480721 1.293792 0.000413 7 1 0 1.035012 1.210305 0.001292 8 1 0 2.304573 3.374147 0.000285 9 1 0 1.035318 5.537971 -0.001482 10 1 0 -1.480591 5.454771 -0.002235 11 1 0 -2.524885 3.374373 -0.001268 12 7 0 -1.508188 3.374279 -0.000946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384074 0.000000 3 C 2.399775 1.399026 0.000000 4 C 2.770625 2.422114 1.399126 0.000000 5 C 2.378467 2.770665 2.399811 1.383996 0.000000 6 H 1.083282 2.180458 3.408668 3.851318 3.327229 7 H 2.135429 1.083626 2.171674 3.414177 3.854016 8 H 3.385251 2.157551 1.085068 2.157561 3.385217 9 H 3.853978 3.414102 2.171670 1.083624 2.135439 10 H 3.327169 3.851350 3.408754 2.180462 1.083280 11 H 2.042012 3.275959 3.744391 3.275895 2.042026 12 N 1.352032 2.361369 2.727693 2.361349 1.352113 6 7 8 9 10 6 H 0.000000 7 H 2.517118 0.000000 8 H 4.319297 2.508784 0.000000 9 H 4.933915 4.327668 2.508615 0.000000 10 H 4.160980 4.933940 4.319313 2.517284 0.000000 11 H 2.327896 4.166061 4.829458 4.166078 2.327790 12 N 2.080669 3.339259 3.812761 3.339309 2.080676 11 12 11 H 0.000000 12 N 1.016698 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 -0.666643 -1.189507 0.000004 2 6 0 0.717269 -1.210732 0.000017 3 6 0 1.417243 0.000594 -0.000014 4 6 0 0.716141 1.211383 0.000001 5 6 0 -0.667674 1.188960 0.000021 6 1 0 -1.281957 -2.081072 0.000000 7 1 0 1.233816 -2.163320 0.000008 8 1 0 2.502311 0.001148 -0.000030 9 1 0 1.231989 2.164347 -0.000003 10 1 0 -1.283879 2.079907 0.000009 11 1 0 -2.327147 -0.001005 -0.000014 12 7 0 -1.310450 -0.000599 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886796 5.6586817 2.8614712 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 215.9779573056 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=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668069345 A.U. after 10 cycles Convg = 0.9344D-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 0.000388369 -0.000659240 -0.000000930 2 6 0.000107169 0.000091740 -0.000003706 3 6 -0.000902943 0.000049270 0.000002425 4 6 0.000182142 -0.000140232 0.000001255 5 6 0.000330272 0.000619475 -0.000007174 6 1 -0.000244491 0.000192907 -0.000000217 7 1 0.000057621 0.000085974 0.000001109 8 1 0.000087550 -0.000004991 -0.000000307 9 1 0.000047307 -0.000079226 0.000000319 10 1 -0.000236674 -0.000187220 0.000001265 11 1 -0.000147042 -0.000005187 -0.000000857 12 7 0.000330720 0.000036731 0.000006818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902943 RMS 0.000253651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000495220 RMS 0.000169685 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= -7.64D-05 DEPred=-6.81D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6837D-02 Trust test= 1.12D+00 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01991 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.13144 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16167 Eigenvalues --- 0.20265 0.22000 0.22037 0.33702 0.33710 Eigenvalues --- 0.33719 0.33724 0.33756 0.35069 0.42125 Eigenvalues --- 0.43670 0.46441 0.46460 0.46861 0.50617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.64084115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17747 -0.17747 Iteration 1 RMS(Cart)= 0.00141076 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61552 -0.00023 0.00085 -0.00124 -0.00040 2.61513 R2 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R3 2.55497 0.00023 -0.00011 0.00070 0.00058 2.55555 R4 2.64378 -0.00022 0.00044 -0.00094 -0.00050 2.64328 R5 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R6 2.64397 -0.00027 0.00040 -0.00105 -0.00065 2.64332 R7 2.05048 0.00009 -0.00016 0.00042 0.00026 2.05074 R8 2.61537 -0.00019 0.00088 -0.00118 -0.00030 2.61508 R9 2.04775 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R10 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R11 2.55512 0.00020 -0.00015 0.00064 0.00049 2.55561 R12 1.92128 0.00015 -0.00019 0.00061 0.00042 1.92170 A1 2.15955 0.00045 0.00204 0.00139 0.00343 2.16298 A2 2.08243 -0.00026 -0.00041 -0.00096 -0.00137 2.08107 A3 2.04121 -0.00019 -0.00163 -0.00043 -0.00206 2.03914 A4 2.07944 -0.00015 -0.00066 -0.00041 -0.00107 2.07837 A5 2.08301 0.00017 0.00040 0.00085 0.00125 2.08426 A6 2.12073 -0.00002 0.00026 -0.00044 -0.00018 2.12055 A7 2.09274 0.00050 0.00098 0.00163 0.00261 2.09535 A8 2.09529 -0.00025 -0.00051 -0.00084 -0.00135 2.09394 A9 2.09515 -0.00024 -0.00048 -0.00079 -0.00126 2.09389 A10 2.07946 -0.00015 -0.00065 -0.00043 -0.00108 2.07839 A11 2.12058 -0.00001 0.00029 -0.00036 -0.00007 2.12050 A12 2.08314 0.00016 0.00036 0.00079 0.00115 2.08430 A13 2.15968 0.00044 0.00203 0.00132 0.00335 2.16303 A14 2.08240 -0.00026 -0.00042 -0.00093 -0.00135 2.08105 A15 2.04110 -0.00018 -0.00161 -0.00039 -0.00200 2.03911 A16 2.14989 0.00032 0.00115 0.00111 0.00226 2.15214 A17 2.06670 -0.00017 -0.00058 -0.00059 -0.00117 2.06553 A18 2.06660 -0.00016 -0.00057 -0.00052 -0.00109 2.06551 D1 3.14156 0.00000 -0.00003 0.00007 0.00004 -3.14158 D2 0.00002 0.00000 0.00007 -0.00009 -0.00001 0.00000 D3 -0.00001 0.00000 -0.00004 0.00006 0.00001 0.00000 D4 -3.14156 0.00000 0.00007 -0.00010 -0.00004 3.14159 D5 -0.00005 0.00000 -0.00002 0.00010 0.00008 0.00003 D6 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D7 3.14156 0.00000 -0.00003 0.00009 0.00006 -3.14157 D8 0.00003 0.00000 0.00001 -0.00005 -0.00004 0.00000 D9 0.00005 0.00000 0.00008 -0.00014 -0.00006 -0.00001 D10 -3.14157 0.00000 0.00006 -0.00008 -0.00002 -3.14159 D11 -3.14159 0.00000 -0.00003 0.00003 -0.00001 3.14159 D12 -0.00002 0.00000 -0.00006 0.00008 0.00003 0.00001 D13 -0.00002 0.00000 -0.00005 0.00007 0.00002 0.00000 D14 3.14157 0.00000 0.00000 0.00003 0.00002 -3.14159 D15 -3.14159 0.00000 -0.00003 0.00001 -0.00002 3.14157 D16 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D17 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D18 -0.00004 0.00000 -0.00002 0.00009 0.00007 0.00003 D19 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D20 3.14155 0.00000 -0.00006 0.00012 0.00007 -3.14157 D21 0.00008 0.00000 0.00005 -0.00018 -0.00013 -0.00005 D22 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D23 -3.14158 0.00000 0.00004 -0.00006 -0.00002 3.14159 D24 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004514 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-4.486865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864532 2.184065 0.000042 2 6 0 0.519164 2.162487 0.000502 3 6 0 1.218024 3.374150 -0.000036 4 6 0 0.519273 4.585902 -0.001040 5 6 0 -0.864401 4.564481 -0.001493 6 1 0 -1.483110 1.294811 0.000411 7 1 0 1.036606 1.210506 0.001275 8 1 0 2.303228 3.374125 0.000312 9 1 0 1.036857 5.537807 -0.001476 10 1 0 -1.482922 5.453772 -0.002254 11 1 0 -2.523471 3.374351 -0.001237 12 7 0 -1.506551 3.374290 -0.000915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383865 0.000000 3 C 2.398613 1.398761 0.000000 4 C 2.771956 2.423416 1.398785 0.000000 5 C 2.380416 2.771973 2.398622 1.383840 0.000000 6 H 1.083241 2.182192 3.408779 3.852378 3.327693 7 H 2.135917 1.083519 2.171237 3.414812 3.855254 8 H 3.383925 2.156606 1.085204 2.156596 3.383907 9 H 3.855239 3.414791 2.171229 1.083520 2.135918 10 H 3.327671 3.852391 3.408804 2.182197 1.083239 11 H 2.041779 3.275095 3.741495 3.275079 2.041793 12 N 1.352341 2.360507 2.724576 2.360501 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.521125 0.000000 8 H 4.319711 2.507106 0.000000 9 H 4.934901 4.327302 2.507035 0.000000 10 H 4.158962 4.934910 4.319708 2.521179 0.000000 11 H 2.325261 4.166099 4.826699 4.166110 2.325239 12 N 2.079612 3.339104 3.809780 3.339121 2.079616 11 12 11 H 0.000000 12 N 1.016919 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 -0.666850 -1.190255 -0.000003 2 6 0 0.716849 -1.211648 -0.000005 3 6 0 1.415548 0.000108 0.000006 4 6 0 0.716634 1.211768 0.000003 5 6 0 -0.667037 1.190161 -0.000015 6 1 0 -1.285309 -2.079591 -0.000002 7 1 0 1.234418 -2.163561 -0.000008 8 1 0 2.500752 0.000227 0.000002 9 1 0 1.234091 2.163741 0.000008 10 1 0 -1.285676 2.079371 -0.000007 11 1 0 -2.325947 -0.000190 0.000017 12 7 0 -1.309028 -0.000114 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831521 5.6655849 2.8618824 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 215.9891637242 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=27462199. SCF Done: E(RB3LYP) = -248.668073956 A.U. after 7 cycles Convg = 0.9716D-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 0.000085570 -0.000026866 0.000001565 2 6 -0.000066770 0.000018290 0.000000178 3 6 -0.000025511 0.000010404 -0.000001182 4 6 -0.000046223 -0.000026190 -0.000001536 5 6 0.000064176 0.000009038 0.000005070 6 1 -0.000018845 0.000011794 0.000000126 7 1 0.000056560 0.000014613 -0.000000209 8 1 0.000027365 -0.000002354 0.000000761 9 1 0.000053180 -0.000013013 -0.000000333 10 1 -0.000016399 -0.000009274 -0.000000717 11 1 0.000041855 -0.000000832 -0.000000247 12 7 -0.000154959 0.000014390 -0.000003475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154959 RMS 0.000038962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064471 RMS 0.000023032 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= -4.61D-06 DEPred=-4.49D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.74D-03 DXNew= 8.4853D-01 2.3225D-02 Trust test= 1.03D+00 RLast= 7.74D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01992 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.12042 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16441 Eigenvalues --- 0.21235 0.22000 0.22134 0.33709 0.33719 Eigenvalues --- 0.33720 0.33746 0.33792 0.34773 0.42134 Eigenvalues --- 0.42463 0.46431 0.46458 0.46589 0.51731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.10751877D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03381 -0.03617 0.00236 Iteration 1 RMS(Cart)= 0.00017449 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 2.61513 -0.00001 -0.00002 0.00001 -0.00001 2.61512 R2 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R3 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R4 2.64328 -0.00004 -0.00002 -0.00007 -0.00009 2.64319 R5 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R6 2.64332 -0.00005 -0.00003 -0.00009 -0.00011 2.64321 R7 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R8 2.61508 0.00001 -0.00002 0.00004 0.00002 2.61510 R9 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R10 2.04703 0.00000 0.00000 0.00001 0.00000 2.04703 R11 2.55561 0.00004 0.00002 0.00007 0.00009 2.55570 R12 1.92170 -0.00004 0.00002 -0.00015 -0.00013 1.92157 A1 2.16298 0.00002 0.00009 0.00010 0.00019 2.16317 A2 2.08107 0.00001 -0.00004 0.00007 0.00003 2.08110 A3 2.03914 -0.00003 -0.00005 -0.00018 -0.00023 2.03891 A4 2.07837 0.00001 -0.00003 0.00004 0.00002 2.07839 A5 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A6 2.12055 -0.00006 -0.00001 -0.00038 -0.00039 2.12016 A7 2.09535 0.00001 0.00008 -0.00004 0.00004 2.09539 A8 2.09394 -0.00001 -0.00004 0.00000 -0.00003 2.09391 A9 2.09389 0.00000 -0.00004 0.00003 0.00000 2.09389 A10 2.07839 0.00001 -0.00003 0.00004 0.00001 2.07840 A11 2.12050 -0.00006 -0.00001 -0.00036 -0.00036 2.12014 A12 2.08430 0.00005 0.00003 0.00032 0.00035 2.08465 A13 2.16303 0.00001 0.00009 0.00008 0.00017 2.16320 A14 2.08105 0.00001 -0.00004 0.00008 0.00004 2.08109 A15 2.03911 -0.00002 -0.00005 -0.00016 -0.00021 2.03890 A16 2.15214 -0.00005 0.00006 -0.00019 -0.00013 2.15201 A17 2.06553 0.00002 -0.00003 0.00009 0.00006 2.06559 A18 2.06551 0.00002 -0.00003 0.00010 0.00007 2.06558 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14159 D5 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D18 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D19 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D20 -3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14158 D21 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D22 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-6.897705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3839 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3523 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9296 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2363 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.082 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4193 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 121.4987 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.0549 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.974 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9711 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0827 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4958 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 119.4214 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.9324 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2354 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8322 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3087 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3463 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.345 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0001 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -180.0004 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0018 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0004 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0013 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.9999 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0003 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9998 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -180.0011 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0007 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0007 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0019 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0011 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0015 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0028 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0013 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) -180.0003 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864532 2.184065 0.000042 2 6 0 0.519164 2.162487 0.000502 3 6 0 1.218024 3.374150 -0.000036 4 6 0 0.519273 4.585902 -0.001040 5 6 0 -0.864401 4.564481 -0.001493 6 1 0 -1.483110 1.294811 0.000411 7 1 0 1.036606 1.210506 0.001275 8 1 0 2.303228 3.374125 0.000312 9 1 0 1.036857 5.537807 -0.001476 10 1 0 -1.482922 5.453772 -0.002254 11 1 0 -2.523471 3.374351 -0.001237 12 7 0 -1.506551 3.374290 -0.000915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383865 0.000000 3 C 2.398613 1.398761 0.000000 4 C 2.771956 2.423416 1.398785 0.000000 5 C 2.380416 2.771973 2.398622 1.383840 0.000000 6 H 1.083241 2.182192 3.408779 3.852378 3.327693 7 H 2.135917 1.083519 2.171237 3.414812 3.855254 8 H 3.383925 2.156606 1.085204 2.156596 3.383907 9 H 3.855239 3.414791 2.171229 1.083520 2.135918 10 H 3.327671 3.852391 3.408804 2.182197 1.083239 11 H 2.041779 3.275095 3.741495 3.275079 2.041793 12 N 1.352341 2.360507 2.724576 2.360501 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.521125 0.000000 8 H 4.319711 2.507106 0.000000 9 H 4.934901 4.327302 2.507035 0.000000 10 H 4.158962 4.934910 4.319708 2.521179 0.000000 11 H 2.325261 4.166099 4.826699 4.166110 2.325239 12 N 2.079612 3.339104 3.809780 3.339121 2.079616 11 12 11 H 0.000000 12 N 1.016919 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 -0.666850 -1.190255 -0.000003 2 6 0 0.716849 -1.211648 -0.000005 3 6 0 1.415548 0.000108 0.000006 4 6 0 0.716634 1.211768 0.000003 5 6 0 -0.667037 1.190161 -0.000015 6 1 0 -1.285309 -2.079591 -0.000002 7 1 0 1.234418 -2.163561 -0.000008 8 1 0 2.500752 0.000227 0.000002 9 1 0 1.234091 2.163741 0.000008 10 1 0 -1.285676 2.079371 -0.000007 11 1 0 -2.325947 -0.000190 0.000017 12 7 0 -1.309028 -0.000114 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831521 5.6655849 2.8618824 ********************************************************************** 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 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712268 0.544338 -0.034410 -0.035855 -0.053546 0.382042 2 C 0.544338 4.781386 0.514071 -0.018871 -0.035856 -0.024924 3 C -0.034410 0.514071 4.757838 0.514053 -0.034409 0.003233 4 C -0.035855 -0.018871 0.514053 4.781385 0.544360 0.000146 5 C -0.053546 -0.035856 -0.034409 0.544360 4.712270 0.003085 6 H 0.382042 -0.024924 0.003233 0.000146 0.003085 0.473717 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034062 0.381155 -0.034063 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026767 0.384673 -0.034469 0.000009 10 H 0.003085 0.000146 0.003233 -0.024922 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027775 -0.004808 12 N 0.360890 -0.013240 -0.042671 -0.013241 0.360875 -0.040609 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003085 -0.027776 0.360890 2 C 0.384673 -0.034062 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026767 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034063 0.384673 -0.024922 0.003910 -0.013241 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027775 0.360875 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040609 7 H 0.487336 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496697 -0.004563 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004563 0.487336 -0.003081 -0.000105 0.003386 10 H 0.000009 -0.000107 -0.003081 0.473718 -0.004808 -0.040610 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358385 0.357162 12 N 0.003386 -0.000012 0.003386 -0.040610 0.357162 6.537152 Mulliken atomic charges: 1 1 C 0.178657 2 C -0.105453 3 C -0.008508 4 C -0.105456 5 C 0.178647 6 H 0.211430 7 H 0.189515 8 H 0.190643 9 H 0.189515 10 H 0.211428 11 H 0.342049 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390087 2 C 0.084062 3 C 0.182135 4 C 0.084059 5 C 0.390076 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2129 YYY= -0.0014 ZZZ= 0.0000 XYY= -2.8394 XXY= -0.0001 XXZ= 0.0002 XZZ= -1.7584 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3917 ZZZZ= -34.0055 XXXY= 0.0024 XXXZ= -0.0005 YYYX= 0.0011 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -64.6982 XXZZ= -51.4852 YYZZ= -53.7606 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 2.159891637242D+02 E-N=-9.985015429723D+02 KE= 2.461911219132D+02 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|MC1210|24-Jan-20 13|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||1 ,1|C,-0.8645319413,2.1840645738,0.0000416871|C,0.5191643671,2.16248677 41,0.0005016681|C,1.2180243698,3.3741499423,-0.0000361707|C,0.51927284 09,4.585902225,-0.0010402644|C,-0.864401377,4.5644805269,-0.0014927425 |H,-1.4831095275,1.2948108332,0.0004105581|H,1.0366058513,1.21050561,0 .0012745045|H,2.303228391,3.3741245599,0.0003116004|H,1.0368565152,5.5 378069108,-0.001476419|H,-1.4829218118,5.4537719267,-0.0022539883|H,-2 .5234706606,3.3743507161,-0.0012367409|N,-1.5065513371,3.3742904012,-0 .0009146923||Version=EM64W-G09RevC.01|State=1-A|HF=-248.668074|RMSD=9. 716e-009|RMSF=3.896e-005|Dipole=-0.7367868,0.0000165,-0.0002353|Quadru pole=5.5523439,2.7551664,-8.3075103,-0.0000643,0.0044612,-0.0070605|PG =C01 [X(C5H6N1)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 15:56:53 2013.