Entering Link 1 = C:\G03W\l1.exe PID= 2148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Nitrogen group\3-21g opt\input.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- pre optimisation ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.93309 -1.05948 0. C -0.53793 -1.05948 0. C 0.15961 0.14827 0. C -0.53804 1.35678 -0.0012 C -1.93287 1.3567 -0.00168 H -2.48284 -2.0118 0.00045 H 0.01158 -2.01199 0.00132 H 1.25929 0.14835 0.00063 H 0.01216 2.30892 -0.00126 H -2.48299 2.30898 -0.00263 H -3.73007 0.14868 -0.00086 N -2.63047 0.1485 -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 -1.933086 -1.059480 0.000000 2 6 0 -0.537926 -1.059480 0.000000 3 6 0 0.159612 0.148271 0.000000 4 6 0 -0.538042 1.356780 -0.001199 5 6 0 -1.932867 1.356702 -0.001678 6 1 0 -2.482845 -2.011797 0.000450 7 1 0 0.011582 -2.011993 0.001315 8 1 0 1.259292 0.148351 0.000634 9 1 0 0.012158 2.308923 -0.001258 10 1 0 -2.482989 2.308983 -0.002631 11 1 0 -3.730072 0.148679 -0.000862 12 7 0 -2.630468 0.148496 -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 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 0.000567 2 6 0 0.730589 -1.207656 0.000567 3 6 0 1.427519 0.000445 0.000567 4 6 0 0.729257 1.208603 -0.000632 5 6 0 -0.665568 1.207824 -0.001111 6 1 0 -1.213851 -2.160951 0.001017 7 1 0 1.280576 -2.159893 0.001882 8 1 0 2.527199 0.001079 0.001201 9 1 0 1.278978 2.161023 -0.000691 10 1 0 -1.216168 2.159828 -0.002064 11 1 0 -2.462165 -0.001103 -0.000295 12 7 0 -1.362561 -0.000733 -0.000115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865083 5.4531345 2.7836885 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7651037014 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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 integrals in memory in canonical form, NReq= 4255409. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -247.285051719 A.U. after 14 cycles Convg = 0.4430D-08 -V/T = 2.0111 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.57135 -10.40804 -10.40755 -10.35909 -10.35154 Alpha occ. eigenvalues -- -10.35130 -1.19946 -1.03163 -0.99033 -0.86605 Alpha occ. eigenvalues -- -0.85617 -0.78390 -0.71663 -0.69855 -0.66890 Alpha occ. eigenvalues -- -0.65464 -0.63317 -0.57895 -0.57839 -0.51280 Alpha occ. eigenvalues -- -0.48110 Alpha virt. eigenvalues -- -0.26305 -0.21922 -0.13700 -0.07508 -0.06239 Alpha virt. eigenvalues -- -0.04223 -0.03461 0.00499 0.02795 0.06353 Alpha virt. eigenvalues -- 0.08609 0.11069 0.12040 0.29490 0.30007 Alpha virt. eigenvalues -- 0.46091 0.47269 0.47438 0.49269 0.53513 Alpha virt. eigenvalues -- 0.56161 0.56923 0.57428 0.61662 0.62121 Alpha virt. eigenvalues -- 0.64538 0.66097 0.75901 0.78863 0.79304 Alpha virt. eigenvalues -- 0.88325 0.89754 0.92299 1.01281 1.04818 Alpha virt. eigenvalues -- 1.15488 1.16624 1.24439 1.25751 1.36465 Alpha virt. eigenvalues -- 1.40565 1.54262 1.67813 1.80174 2.60442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950318 0.462307 -0.090106 -0.013437 -0.079655 0.367179 2 C 0.462307 5.156385 0.401196 -0.079343 -0.013438 -0.030467 3 C -0.090106 0.401196 5.183016 0.401147 -0.090066 0.003202 4 C -0.013437 -0.079343 0.401147 5.156190 0.462494 -0.000298 5 C -0.079655 -0.013438 -0.090066 0.462494 4.950442 0.001937 6 H 0.367179 -0.030467 0.003202 -0.000298 0.001937 0.376717 7 H -0.029105 0.379784 -0.029836 0.003133 -0.000070 -0.002387 8 H 0.002637 -0.030490 0.379783 -0.030458 0.002634 -0.000029 9 H -0.000069 0.003133 -0.029832 0.379766 -0.029082 0.000001 10 H 0.001936 -0.000298 0.003200 -0.030467 0.367181 -0.000016 11 H -0.023040 0.002439 -0.000348 0.002438 -0.023043 -0.001884 12 N 0.283741 -0.031050 -0.030002 -0.031056 0.283670 -0.028749 7 8 9 10 11 12 1 C -0.029105 0.002637 -0.000069 0.001936 -0.023040 0.283741 2 C 0.379784 -0.030490 0.003133 -0.000298 0.002439 -0.031050 3 C -0.029836 0.379783 -0.029832 0.003200 -0.000348 -0.030002 4 C 0.003133 -0.030458 0.379766 -0.030467 0.002438 -0.031056 5 C -0.000070 0.002634 -0.029082 0.367181 -0.023043 0.283670 6 H -0.002387 -0.000029 0.000001 -0.000016 -0.001884 -0.028749 7 H 0.394240 -0.002660 -0.000028 0.000001 -0.000031 0.001857 8 H -0.002660 0.391831 -0.002656 -0.000029 0.000002 -0.000051 9 H -0.000028 -0.002656 0.394211 -0.002386 -0.000031 0.001855 10 H 0.000001 -0.000029 -0.002386 0.376766 -0.001884 -0.028736 11 H -0.000031 0.000002 -0.000031 -0.001884 0.324151 0.313291 12 N 0.001857 -0.000051 0.001855 -0.028736 0.313291 6.955076 Mulliken atomic charges: 1 1 C 0.167294 2 C -0.220158 3 C -0.101355 4 C -0.220108 5 C 0.166996 6 H 0.314796 7 H 0.285102 8 H 0.289486 9 H 0.285118 10 H 0.314733 11 H 0.407941 12 N -0.689844 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.482090 2 C 0.064944 3 C 0.188131 4 C 0.065010 5 C 0.481729 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.281903 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 444.9099 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9886 Y= -0.0019 Z= 0.0004 Tot= 1.9886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0752 YY= -20.2840 ZZ= -37.0706 XY= 0.0040 XZ= 0.0073 YZ= -0.0114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4014 YY= 4.1926 ZZ= -12.5940 XY= 0.0040 XZ= 0.0073 YZ= -0.0114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7264 YYY= -0.0100 ZZZ= 0.0004 XYY= -2.8933 XXY= -0.0001 XXZ= 0.0051 XZZ= -1.9486 YZZ= -0.0028 YYZ= 0.0013 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7837 YYYY= -200.3184 ZZZZ= -35.8790 XXXY= 0.0208 XXXZ= 0.0032 YYYX= 0.0119 YYYZ= 0.0129 ZZZX= -0.0320 ZZZY= 0.0810 XXYY= -65.8194 XXZZ= -54.5009 YYZZ= -56.3705 XXYZ= 0.0051 YYXZ= 0.0064 ZZXY= 0.0033 N-N= 2.127651037014D+02 E-N=-9.884864741509D+02 KE= 2.445724570530D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007672554 0.006405749 -0.000029278 2 6 -0.002958556 -0.009199582 0.000134714 3 6 0.011600164 0.000378914 -0.000055820 4 6 -0.002573737 0.008754915 0.000037196 5 6 -0.007894936 -0.006315549 0.000032227 6 1 -0.000054365 0.014348955 0.000001875 7 1 -0.008866371 0.008979740 -0.000056570 8 1 -0.011011682 -0.000003658 -0.000003564 9 1 -0.008930244 -0.008969092 -0.000022691 10 1 0.000011019 -0.014424203 0.000020091 11 1 0.049461729 -0.000016400 0.000011475 12 7 -0.011110467 0.000060210 -0.000069654 ------------------------------------------------------------------- Cartesian Forces: Max 0.049461729 RMS 0.010459019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049461733 RMS 0.010363588 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59369641D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04685362 RMS(Int)= 0.00079112 Iteration 2 RMS(Cart)= 0.00091354 RMS(Int)= 0.00009825 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01143 0.00000 -0.02380 -0.02379 2.61268 R2 2.07796 -0.01240 0.00000 -0.03511 -0.03511 2.04285 R3 2.63584 -0.02954 0.00000 -0.06471 -0.06455 2.57129 R4 2.63562 0.00237 0.00000 0.00821 0.00805 2.64368 R5 2.07805 -0.01221 0.00000 -0.03457 -0.03457 2.04348 R6 2.63697 0.00195 0.00000 0.00734 0.00719 2.64416 R7 2.07809 -0.01101 0.00000 -0.03118 -0.03118 2.04691 R8 2.63584 -0.01131 0.00000 -0.02353 -0.02352 2.61231 R9 2.07809 -0.01223 0.00000 -0.03465 -0.03465 2.04345 R10 2.07825 -0.01250 0.00000 -0.03540 -0.03540 2.04285 R11 2.63643 -0.02959 0.00000 -0.06490 -0.06474 2.57169 R12 2.07795 -0.04946 0.00000 -0.14004 -0.14004 1.93791 A1 2.09435 0.00782 0.00000 0.04736 0.04728 2.14163 A2 2.09437 -0.00063 0.00000 -0.00943 -0.00928 2.08509 A3 2.09447 -0.00719 0.00000 -0.03793 -0.03800 2.05647 A4 2.09455 -0.00382 0.00000 -0.00938 -0.00953 2.08501 A5 2.09406 -0.00141 0.00000 -0.01416 -0.01409 2.07997 A6 2.09458 0.00523 0.00000 0.02355 0.02362 2.11820 A7 2.09429 -0.00442 0.00000 -0.00519 -0.00550 2.08879 A8 2.09462 0.00221 0.00000 0.00258 0.00273 2.09735 A9 2.09427 0.00221 0.00000 0.00261 0.00277 2.09704 A10 2.09429 -0.00376 0.00000 -0.00917 -0.00932 2.08497 A11 2.09407 0.00525 0.00000 0.02375 0.02382 2.11789 A12 2.09483 -0.00149 0.00000 -0.01458 -0.01450 2.08033 A13 2.09459 0.00781 0.00000 0.04732 0.04725 2.14184 A14 2.09448 -0.00064 0.00000 -0.00953 -0.00938 2.08510 A15 2.09411 -0.00717 0.00000 -0.03779 -0.03787 2.05624 A16 2.09440 0.01327 0.00000 0.04270 0.04301 2.13740 A17 2.09453 -0.00665 0.00000 -0.02140 -0.02155 2.07298 A18 2.09426 -0.00663 0.00000 -0.02130 -0.02145 2.07280 D1 -3.14112 -0.00001 0.00000 -0.00037 -0.00037 -3.14149 D2 -0.00091 0.00003 0.00000 0.00065 0.00064 -0.00027 D3 0.00056 -0.00001 0.00000 -0.00043 -0.00043 0.00013 D4 3.14078 0.00003 0.00000 0.00059 0.00058 3.14135 D5 0.00026 -0.00001 0.00000 -0.00023 -0.00023 0.00003 D6 3.14140 0.00000 0.00000 0.00016 0.00016 3.14157 D7 -3.14124 -0.00001 0.00000 -0.00028 -0.00029 -3.14153 D8 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D9 -0.00099 0.00003 0.00000 0.00077 0.00077 -0.00022 D10 3.14093 0.00002 0.00000 0.00046 0.00047 3.14140 D11 -3.14120 0.00000 0.00000 -0.00022 -0.00023 -3.14144 D12 0.00072 -0.00002 0.00000 -0.00053 -0.00053 0.00018 D13 0.00060 -0.00002 0.00000 -0.00045 -0.00045 0.00015 D14 -3.14153 -0.00001 0.00000 -0.00010 -0.00009 3.14157 D15 -3.14132 0.00000 0.00000 -0.00014 -0.00015 -3.14147 D16 -0.00026 0.00001 0.00000 0.00021 0.00021 -0.00005 D17 -3.14158 0.00000 0.00000 0.00006 0.00007 -3.14152 D18 0.00023 -0.00001 0.00000 -0.00022 -0.00021 0.00001 D19 0.00054 -0.00001 0.00000 -0.00031 -0.00030 0.00024 D20 -3.14083 -0.00002 0.00000 -0.00058 -0.00058 -3.14141 D21 -0.00066 0.00002 0.00000 0.00054 0.00055 -0.00011 D22 3.14138 0.00001 0.00000 0.00016 0.00016 3.14154 D23 3.14116 0.00001 0.00000 0.00026 0.00027 3.14143 D24 0.00001 -0.00001 0.00000 -0.00013 -0.00012 -0.00011 Item Value Threshold Converged? Maximum Force 0.049462 0.000450 NO RMS Force 0.010364 0.000300 NO Maximum Displacement 0.233326 0.001800 NO RMS Displacement 0.046911 0.001200 NO Predicted change in Energy=-8.349231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926316 -1.044216 0.000028 2 6 0 -0.543851 -1.061143 0.000366 3 6 0 0.159099 0.148398 -0.000057 4 6 0 -0.543835 1.358244 -0.001088 5 6 0 -1.926109 1.341428 -0.001495 6 1 0 -2.521526 -1.946632 0.000419 7 1 0 -0.028333 -2.011712 0.001305 8 1 0 1.242277 0.148503 0.000386 9 1 0 -0.027912 2.308578 -0.001415 10 1 0 -2.521437 2.243764 -0.002354 11 1 0 -3.606601 0.148685 -0.001138 12 7 0 -2.581103 0.148545 -0.000870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382569 0.000000 3 C 2.402349 1.398975 0.000000 4 C 2.771835 2.419388 1.399230 0.000000 5 C 2.385644 2.771821 2.402377 1.382377 0.000000 6 H 1.081032 2.166861 3.402191 3.851425 3.341536 7 H 2.130349 1.081360 2.168228 3.409157 3.852935 8 H 3.385640 2.157196 1.083178 2.157237 3.385519 9 H 3.852942 3.408991 2.168260 1.081346 2.130383 10 H 3.341405 3.851398 3.402328 2.166808 1.081030 11 H 2.060672 3.293042 3.765700 3.292958 2.060750 12 N 1.360671 2.369334 2.740202 2.369353 1.360878 6 7 8 9 10 6 H 0.000000 7 H 2.494042 0.000000 8 H 4.307644 2.506188 0.000000 9 H 4.932030 4.320291 2.505855 0.000000 10 H 4.190397 4.932003 4.307629 2.494368 0.000000 11 H 2.359606 4.179871 4.848878 4.179971 2.359436 12 N 2.096024 3.344151 3.823380 3.344328 2.096069 11 12 11 H 0.000000 12 N 1.025498 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 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 -0.665719 -1.192605 0.000000 2 6 0 0.716742 -1.209848 -0.000090 3 6 0 1.419967 -0.000466 0.000034 4 6 0 0.717309 1.209540 -0.000024 5 6 0 -0.664969 1.193039 -0.000025 6 1 0 -1.261135 -2.094886 0.000004 7 1 0 1.232043 -2.160535 0.000095 8 1 0 2.503145 -0.000609 0.000150 9 1 0 1.233448 2.159756 0.000090 10 1 0 -1.260092 2.095511 -0.000137 11 1 0 -2.345733 0.000678 0.000091 12 7 0 -1.320235 0.000304 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7742871 5.6345334 2.8517772 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.6086543240 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4255409. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -247.293612311 A.U. after 12 cycles Convg = 0.8329D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758961 0.000137272 -0.000008087 2 6 0.001349206 -0.001751519 0.000034163 3 6 0.000298796 0.000121036 -0.000011102 4 6 0.001519261 0.001602746 0.000013112 5 6 -0.000909395 -0.000199452 -0.000005872 6 1 -0.000825503 0.000712550 0.000002252 7 1 0.000271283 0.000279217 -0.000012958 8 1 -0.000279092 -0.000012835 -0.000001539 9 1 0.000248128 -0.000258149 -0.000006516 10 1 -0.000814671 -0.000705972 0.000006755 11 1 0.001491330 -0.000006257 0.000000399 12 7 -0.001590381 0.000081363 -0.000010607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751519 RMS 0.000722683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001753044 RMS 0.000581916 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.03D+00 RLast= 2.17D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01758 0.01833 0.01949 0.01987 0.02072 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.15800 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16110 Eigenvalues --- 0.21929 0.22000 0.22109 0.33656 0.33711 Eigenvalues --- 0.33718 0.33719 0.33724 0.34062 0.41692 Eigenvalues --- 0.42114 0.46344 0.46456 0.46462 0.47739 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.75573035D-05. Quartic linear search produced a step of 0.02394. Iteration 1 RMS(Cart)= 0.00372709 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61268 0.00166 -0.00057 0.00424 0.00367 2.61635 R2 2.04285 -0.00014 -0.00084 0.00047 -0.00037 2.04248 R3 2.57129 -0.00043 -0.00155 0.00046 -0.00109 2.57021 R4 2.64368 0.00102 0.00019 0.00220 0.00239 2.64607 R5 2.04348 -0.00012 -0.00083 0.00053 -0.00030 2.04318 R6 2.64416 0.00090 0.00017 0.00196 0.00213 2.64629 R7 2.04691 -0.00028 -0.00075 -0.00005 -0.00080 2.04611 R8 2.61231 0.00175 -0.00056 0.00443 0.00386 2.61618 R9 2.04345 -0.00011 -0.00083 0.00055 -0.00028 2.04317 R10 2.04285 -0.00014 -0.00085 0.00048 -0.00037 2.04248 R11 2.57169 -0.00052 -0.00155 0.00026 -0.00128 2.57040 R12 1.93791 -0.00149 -0.00335 -0.00096 -0.00431 1.93360 A1 2.14163 0.00097 0.00113 0.00517 0.00630 2.14793 A2 2.08509 0.00027 -0.00022 0.00117 0.00095 2.08604 A3 2.05647 -0.00124 -0.00091 -0.00634 -0.00725 2.04921 A4 2.08501 -0.00073 -0.00023 -0.00281 -0.00304 2.08197 A5 2.07997 0.00075 -0.00034 0.00441 0.00408 2.08405 A6 2.11820 -0.00001 0.00057 -0.00160 -0.00103 2.11717 A7 2.08879 0.00048 -0.00013 0.00304 0.00290 2.09169 A8 2.09735 -0.00025 0.00007 -0.00160 -0.00153 2.09582 A9 2.09704 -0.00023 0.00007 -0.00144 -0.00137 2.09567 A10 2.08497 -0.00072 -0.00022 -0.00276 -0.00298 2.08199 A11 2.11789 0.00001 0.00057 -0.00144 -0.00087 2.11702 A12 2.08033 0.00071 -0.00035 0.00420 0.00385 2.08418 A13 2.14184 0.00096 0.00113 0.00511 0.00624 2.14808 A14 2.08510 0.00026 -0.00022 0.00113 0.00090 2.08601 A15 2.05624 -0.00122 -0.00091 -0.00624 -0.00715 2.04910 A16 2.13740 0.00045 0.00103 0.00023 0.00127 2.13867 A17 2.07298 -0.00023 -0.00052 -0.00015 -0.00067 2.07231 A18 2.07280 -0.00022 -0.00051 -0.00008 -0.00060 2.07220 D1 -3.14149 0.00000 -0.00001 -0.00011 -0.00012 3.14157 D2 -0.00027 0.00001 0.00002 0.00028 0.00029 0.00002 D3 0.00013 0.00000 -0.00001 -0.00014 -0.00015 -0.00001 D4 3.14135 0.00001 0.00001 0.00026 0.00027 -3.14156 D5 0.00003 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 D6 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D7 -3.14153 0.00000 -0.00001 -0.00006 -0.00007 3.14159 D8 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D9 -0.00022 0.00001 0.00002 0.00024 0.00026 0.00003 D10 3.14140 0.00001 0.00001 0.00021 0.00023 -3.14156 D11 -3.14144 0.00000 -0.00001 -0.00016 -0.00017 3.14158 D12 0.00018 -0.00001 -0.00001 -0.00019 -0.00020 -0.00002 D13 0.00015 0.00000 -0.00001 -0.00017 -0.00018 -0.00003 D14 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D15 -3.14147 0.00000 0.00000 -0.00014 -0.00015 3.14157 D16 -0.00005 0.00000 0.00001 0.00004 0.00004 -0.00001 D17 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D18 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D19 0.00024 -0.00001 -0.00001 -0.00024 -0.00025 0.00000 D20 -3.14141 0.00000 -0.00001 -0.00018 -0.00020 3.14158 D21 -0.00011 0.00000 0.00001 0.00012 0.00013 0.00002 D22 3.14154 0.00000 0.00000 0.00002 0.00003 3.14157 D23 3.14143 0.00000 0.00001 0.00017 0.00018 -3.14158 D24 -0.00011 0.00000 0.00000 0.00008 0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.013780 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-3.536945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926620 -1.044088 0.000051 2 6 0 -0.542242 -1.063232 0.000522 3 6 0 0.159576 0.148428 -0.000044 4 6 0 -0.542177 1.360259 -0.001035 5 6 0 -1.926469 1.341286 -0.001476 6 1 0 -2.528818 -1.941620 0.000424 7 1 0 -0.024431 -2.012374 0.001277 8 1 0 1.242331 0.148451 0.000289 9 1 0 -0.024130 2.309270 -0.001477 10 1 0 -2.528693 2.238797 -0.002249 11 1 0 -3.603595 0.148681 -0.001254 12 7 0 -2.580379 0.148582 -0.000938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384511 0.000000 3 C 2.402979 1.400239 0.000000 4 C 2.774450 2.423492 1.400355 0.000000 5 C 2.385374 2.774490 2.403018 1.384422 0.000000 6 H 1.080835 2.172107 3.405255 3.853459 3.337708 7 H 2.134456 1.081202 2.168622 3.412143 3.855488 8 H 3.385912 2.157053 1.082755 2.157070 3.385875 9 H 3.855448 3.412069 2.168638 1.081200 2.134452 10 H 3.337639 3.853491 3.405354 2.172113 1.080833 11 H 2.057898 3.292510 3.763172 3.292447 2.057926 12 N 1.360097 2.371181 2.739955 2.371166 1.360199 6 7 8 9 10 6 H 0.000000 7 H 2.505386 0.000000 8 H 4.311607 2.504765 0.000000 9 H 4.933916 4.321645 2.504609 0.000000 10 H 4.180418 4.933943 4.311633 2.505554 0.000000 11 H 2.350427 4.180979 4.845927 4.180995 2.350320 12 N 2.090838 3.347029 3.822710 3.347085 2.090855 11 12 11 H 0.000000 12 N 1.023217 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 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 0.665662 -1.192934 -0.000003 2 6 0 -0.718725 -1.211441 -0.000011 3 6 0 -1.419985 0.000542 0.000007 4 6 0 -0.717674 1.212051 -0.000006 5 6 0 0.666609 1.192440 -0.000003 6 1 0 1.267447 -2.090743 0.000003 7 1 0 -1.236973 -2.160344 0.000010 8 1 0 -2.502740 0.001063 0.000026 9 1 0 -1.235284 2.161300 -0.000003 10 1 0 1.269246 2.089674 -0.000001 11 1 0 2.343187 -0.000937 -0.000007 12 7 0 1.319970 -0.000565 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7693216 5.6283382 2.8489790 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.5241532306 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4255409. SCF Done: E(RB+HF-LYP) = -247.293646909 A.U. after 13 cycles Convg = 0.5445D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397153 -0.000434323 0.000000196 2 6 -0.000242302 -0.000112748 -0.000004194 3 6 -0.000404409 0.000053839 0.000001722 4 6 -0.000164859 0.000061586 -0.000001517 5 6 0.000332462 0.000388372 -0.000001036 6 1 -0.000103457 0.000051740 0.000000156 7 1 0.000001561 0.000101817 0.000001333 8 1 0.000050828 -0.000005358 0.000000429 9 1 -0.000007843 -0.000095500 0.000000227 10 1 -0.000094795 -0.000046157 0.000000281 11 1 -0.000338039 -0.000005078 -0.000001473 12 7 0.000573699 0.000041808 0.000003875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573699 RMS 0.000194968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404290 RMS 0.000131334 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.78D-01 RLast= 1.77D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01758 0.01833 0.01951 0.01988 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.13951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16135 Eigenvalues --- 0.20887 0.22000 0.22549 0.33702 0.33718 Eigenvalues --- 0.33719 0.33720 0.33812 0.35854 0.42124 Eigenvalues --- 0.42978 0.46436 0.46459 0.46771 0.51904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.29192034D-06. Quartic linear search produced a step of 0.00923. Iteration 1 RMS(Cart)= 0.00067090 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61635 -0.00040 0.00003 -0.00075 -0.00071 2.61563 R2 2.04248 0.00001 0.00000 0.00003 0.00002 2.04250 R3 2.57021 0.00020 -0.00001 0.00041 0.00040 2.57061 R4 2.64607 0.00001 0.00002 0.00009 0.00011 2.64618 R5 2.04318 -0.00009 0.00000 -0.00028 -0.00028 2.04289 R6 2.64629 -0.00005 0.00002 -0.00004 -0.00003 2.64626 R7 2.04611 0.00005 -0.00001 0.00012 0.00011 2.04622 R8 2.61618 -0.00037 0.00004 -0.00066 -0.00062 2.61556 R9 2.04317 -0.00009 0.00000 -0.00028 -0.00028 2.04289 R10 2.04248 0.00001 0.00000 0.00002 0.00002 2.04250 R11 2.57040 0.00016 -0.00001 0.00031 0.00030 2.57070 R12 1.93360 0.00034 -0.00004 0.00084 0.00080 1.93440 A1 2.14793 0.00022 0.00006 0.00140 0.00146 2.14939 A2 2.08604 -0.00020 0.00001 -0.00083 -0.00082 2.08523 A3 2.04921 -0.00002 -0.00007 -0.00058 -0.00064 2.04857 A4 2.08197 -0.00009 -0.00003 -0.00055 -0.00058 2.08139 A5 2.08405 0.00009 0.00004 0.00069 0.00072 2.08477 A6 2.11717 -0.00001 -0.00001 -0.00014 -0.00015 2.11702 A7 2.09169 0.00029 0.00003 0.00132 0.00135 2.09304 A8 2.09582 -0.00015 -0.00001 -0.00070 -0.00071 2.09510 A9 2.09567 -0.00014 -0.00001 -0.00062 -0.00064 2.09504 A10 2.08199 -0.00009 -0.00003 -0.00056 -0.00058 2.08141 A11 2.11702 0.00000 -0.00001 -0.00005 -0.00006 2.11696 A12 2.08418 0.00008 0.00004 0.00061 0.00065 2.08482 A13 2.14808 0.00020 0.00006 0.00132 0.00138 2.14946 A14 2.08601 -0.00019 0.00001 -0.00081 -0.00080 2.08521 A15 2.04910 -0.00001 -0.00007 -0.00052 -0.00058 2.04851 A16 2.13867 0.00028 0.00001 0.00142 0.00143 2.14010 A17 2.07231 -0.00014 -0.00001 -0.00074 -0.00075 2.07157 A18 2.07220 -0.00013 -0.00001 -0.00068 -0.00068 2.07152 D1 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D2 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D9 0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00000 D10 -3.14156 0.00000 0.00000 -0.00003 -0.00002 -3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D21 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D22 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-1.648804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926312 -1.044730 0.000047 2 6 0 -0.542310 -1.063733 0.000507 3 6 0 0.158720 0.148451 -0.000041 4 6 0 -0.542210 1.360744 -0.001044 5 6 0 -1.926175 1.341900 -0.001479 6 1 0 -2.529738 -1.941450 0.000426 7 1 0 -0.023791 -2.012317 0.001276 8 1 0 1.241534 0.148432 0.000305 9 1 0 -0.023534 2.309243 -0.001485 10 1 0 -2.529563 2.238643 -0.002245 11 1 0 -3.602952 0.148664 -0.001256 12 7 0 -2.579314 0.148594 -0.000923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384133 0.000000 3 C 2.402298 1.400297 0.000000 4 C 2.775255 2.424477 1.400342 0.000000 5 C 2.386631 2.775276 2.402313 1.384093 0.000000 6 H 1.080847 2.172615 3.405215 3.854187 3.338366 7 H 2.134435 1.081052 2.168462 3.412668 3.856144 8 H 3.385097 2.156720 1.082814 2.156720 3.385077 9 H 3.856125 3.412638 2.168465 1.081053 2.134430 10 H 3.338331 3.854202 3.405257 2.172621 1.080845 11 H 2.057987 3.292027 3.761672 3.292002 2.058008 12 N 1.360307 2.370469 2.738034 2.370464 1.360358 6 7 8 9 10 6 H 0.000000 7 H 2.506949 0.000000 8 H 4.311624 2.503974 0.000000 9 H 4.934516 4.321560 2.503897 0.000000 10 H 4.180095 4.934528 4.311630 2.507023 0.000000 11 H 2.349547 4.180938 4.844486 4.180949 2.349506 12 N 2.090632 3.346676 3.820848 3.346702 2.090642 11 12 11 H 0.000000 12 N 1.023638 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 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 0.665785 -1.193395 0.000001 2 6 0 -0.718221 -1.212136 0.000000 3 6 0 -1.419021 0.000181 -0.000002 4 6 0 -0.717862 1.212341 0.000000 5 6 0 0.666099 1.193236 0.000002 6 1 0 1.269040 -2.090230 0.000001 7 1 0 -1.236920 -2.160622 0.000004 8 1 0 -2.501835 0.000367 0.000001 9 1 0 -1.236358 2.160938 0.000002 10 1 0 1.269657 2.089865 0.000000 11 1 0 2.342651 -0.000318 0.000001 12 7 0 1.319013 -0.000195 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7651819 5.6333099 2.8492416 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.5307713301 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4255409. SCF Done: E(RB+HF-LYP) = -247.293648609 A.U. after 8 cycles Convg = 0.3930D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093784 -0.000062061 0.000000802 2 6 -0.000066216 0.000066070 -0.000000400 3 6 -0.000045496 0.000019648 -0.000000548 4 6 -0.000034375 -0.000082354 -0.000000105 5 6 0.000062438 0.000036090 0.000000980 6 1 -0.000017674 0.000015566 -0.000000127 7 1 0.000037347 0.000010199 0.000000192 8 1 0.000029843 -0.000002774 0.000000257 9 1 0.000033251 -0.000008238 0.000000074 10 1 -0.000014009 -0.000012185 -0.000000229 11 1 -0.000005799 -0.000001694 0.000000254 12 7 -0.000073094 0.000021732 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093784 RMS 0.000036264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074070 RMS 0.000021507 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.03D+00 RLast= 3.94D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01758 0.01833 0.01951 0.01989 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.12384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16268 Eigenvalues --- 0.21990 0.22015 0.23410 0.33684 0.33713 Eigenvalues --- 0.33719 0.33731 0.33979 0.35822 0.42130 Eigenvalues --- 0.42715 0.46372 0.46455 0.47092 0.51176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.28102636D-08. Quartic linear search produced a step of 0.03182. Iteration 1 RMS(Cart)= 0.00013224 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61563 -0.00003 -0.00002 -0.00006 -0.00008 2.61555 R2 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04249 R3 2.57061 0.00005 0.00001 0.00011 0.00013 2.57073 R4 2.64618 -0.00005 0.00000 -0.00013 -0.00012 2.64605 R5 2.04289 0.00001 -0.00001 0.00003 0.00002 2.04291 R6 2.64626 -0.00007 0.00000 -0.00017 -0.00017 2.64609 R7 2.04622 0.00003 0.00000 0.00009 0.00009 2.04631 R8 2.61556 -0.00001 -0.00002 -0.00002 -0.00004 2.61552 R9 2.04289 0.00001 -0.00001 0.00003 0.00002 2.04291 R10 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04249 R11 2.57070 0.00003 0.00001 0.00006 0.00007 2.57078 R12 1.93440 0.00001 0.00003 0.00000 0.00002 1.93442 A1 2.14939 0.00003 0.00005 0.00017 0.00022 2.14961 A2 2.08523 -0.00001 -0.00003 -0.00001 -0.00004 2.08519 A3 2.04857 -0.00002 -0.00002 -0.00016 -0.00018 2.04839 A4 2.08139 0.00003 -0.00002 0.00009 0.00007 2.08147 A5 2.08477 0.00003 0.00002 0.00020 0.00023 2.08500 A6 2.11702 -0.00005 0.00000 -0.00030 -0.00030 2.11672 A7 2.09304 0.00000 0.00004 -0.00005 -0.00001 2.09304 A8 2.09510 0.00000 -0.00002 0.00001 -0.00002 2.09509 A9 2.09504 0.00000 -0.00002 0.00004 0.00002 2.09506 A10 2.08141 0.00002 -0.00002 0.00009 0.00007 2.08147 A11 2.11696 -0.00005 0.00000 -0.00026 -0.00027 2.11669 A12 2.08482 0.00002 0.00002 0.00018 0.00020 2.08502 A13 2.14946 0.00002 0.00004 0.00014 0.00018 2.14964 A14 2.08521 -0.00001 -0.00003 0.00000 -0.00003 2.08518 A15 2.04851 -0.00002 -0.00002 -0.00014 -0.00015 2.04836 A16 2.14010 -0.00004 0.00005 -0.00012 -0.00007 2.14003 A17 2.07157 0.00002 -0.00002 0.00005 0.00002 2.07159 A18 2.07152 0.00002 -0.00002 0.00007 0.00005 2.07157 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.802292D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0808 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3603 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4003 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3841 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3604 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0236 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.1509 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.4747 -DE/DX = 0.0 ! ! A3 A(6,1,12) 117.3744 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.255 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4488 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.2963 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.9225 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0407 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0368 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2558 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.2926 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4516 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.1552 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.4735 -DE/DX = 0.0 ! ! A15 A(10,5,12) 117.3712 -DE/DX = 0.0 ! ! A16 A(1,12,5) 122.6185 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.692 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.6895 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0004 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -179.9999 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 179.9998 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0002 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) -0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0004 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0002 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -180.0003 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0003 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0002 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0004 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0001 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0005 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -179.9998 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) -180.0001 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926312 -1.044730 0.000047 2 6 0 -0.542310 -1.063733 0.000507 3 6 0 0.158720 0.148451 -0.000041 4 6 0 -0.542210 1.360744 -0.001044 5 6 0 -1.926175 1.341900 -0.001479 6 1 0 -2.529738 -1.941450 0.000426 7 1 0 -0.023791 -2.012317 0.001276 8 1 0 1.241534 0.148432 0.000305 9 1 0 -0.023534 2.309243 -0.001485 10 1 0 -2.529563 2.238643 -0.002245 11 1 0 -3.602952 0.148664 -0.001256 12 7 0 -2.579314 0.148594 -0.000923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384133 0.000000 3 C 2.402298 1.400297 0.000000 4 C 2.775255 2.424477 1.400342 0.000000 5 C 2.386631 2.775276 2.402313 1.384093 0.000000 6 H 1.080847 2.172615 3.405215 3.854187 3.338366 7 H 2.134435 1.081052 2.168462 3.412668 3.856144 8 H 3.385097 2.156720 1.082814 2.156720 3.385077 9 H 3.856125 3.412638 2.168465 1.081053 2.134430 10 H 3.338331 3.854202 3.405257 2.172621 1.080845 11 H 2.057987 3.292027 3.761672 3.292002 2.058008 12 N 1.360307 2.370469 2.738034 2.370464 1.360358 6 7 8 9 10 6 H 0.000000 7 H 2.506949 0.000000 8 H 4.311624 2.503974 0.000000 9 H 4.934516 4.321560 2.503897 0.000000 10 H 4.180095 4.934528 4.311630 2.507023 0.000000 11 H 2.349547 4.180938 4.844486 4.180949 2.349506 12 N 2.090632 3.346676 3.820848 3.346702 2.090642 11 12 11 H 0.000000 12 N 1.023638 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 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 0.665785 -1.193395 0.000001 2 6 0 -0.718221 -1.212136 0.000000 3 6 0 -1.419021 0.000181 -0.000002 4 6 0 -0.717862 1.212341 0.000000 5 6 0 0.666099 1.193236 0.000002 6 1 0 1.269040 -2.090230 0.000001 7 1 0 -1.236920 -2.160622 0.000004 8 1 0 -2.501835 0.000367 0.000001 9 1 0 -1.236358 2.160938 0.000002 10 1 0 1.269657 2.089865 0.000000 11 1 0 2.342651 -0.000318 0.000001 12 7 0 1.319013 -0.000195 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7651819 5.6333099 2.8492416 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.56557 -10.40388 -10.40338 -10.36036 -10.35086 Alpha occ. eigenvalues -- -10.35066 -1.22317 -1.03671 -1.00176 -0.87338 Alpha occ. eigenvalues -- -0.86917 -0.80061 -0.72008 -0.70648 -0.67489 Alpha occ. eigenvalues -- -0.66282 -0.64667 -0.58481 -0.58325 -0.51468 Alpha occ. eigenvalues -- -0.48530 Alpha virt. eigenvalues -- -0.25994 -0.21963 -0.11638 -0.07341 -0.04583 Alpha virt. eigenvalues -- -0.03033 -0.02601 0.01448 0.02902 0.07530 Alpha virt. eigenvalues -- 0.09649 0.11791 0.12204 0.29632 0.31230 Alpha virt. eigenvalues -- 0.46329 0.46917 0.47125 0.50137 0.54005 Alpha virt. eigenvalues -- 0.56011 0.57188 0.57208 0.61350 0.61552 Alpha virt. eigenvalues -- 0.64525 0.65901 0.78168 0.79863 0.82593 Alpha virt. eigenvalues -- 0.89694 0.90200 0.92473 1.00466 1.04907 Alpha virt. eigenvalues -- 1.15857 1.16117 1.23474 1.24772 1.36479 Alpha virt. eigenvalues -- 1.42643 1.56556 1.70336 1.81231 2.60935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941871 0.462165 -0.089377 -0.016330 -0.076301 0.372599 2 C 0.462165 5.154436 0.402338 -0.073042 -0.016331 -0.027106 3 C -0.089377 0.402338 5.176954 0.402329 -0.089370 0.003155 4 C -0.016330 -0.073042 0.402329 5.154426 0.462185 -0.000369 5 C -0.076301 -0.016331 -0.089370 0.462185 4.941890 0.002270 6 H 0.372599 -0.027106 0.003155 -0.000369 0.002270 0.373173 7 H -0.031533 0.383453 -0.028431 0.003039 -0.000085 -0.002393 8 H 0.002818 -0.031198 0.382398 -0.031200 0.002818 -0.000027 9 H -0.000085 0.003040 -0.028432 0.383452 -0.031533 0.000001 10 H 0.002270 -0.000369 0.003154 -0.027104 0.372600 -0.000020 11 H -0.026881 0.003181 -0.000472 0.003181 -0.026881 -0.002738 12 N 0.269563 -0.031675 -0.034795 -0.031678 0.269558 -0.034373 7 8 9 10 11 12 1 C -0.031533 0.002818 -0.000085 0.002270 -0.026881 0.269563 2 C 0.383453 -0.031198 0.003040 -0.000369 0.003181 -0.031675 3 C -0.028431 0.382398 -0.028432 0.003154 -0.000472 -0.034795 4 C 0.003039 -0.031200 0.383452 -0.027104 0.003181 -0.031678 5 C -0.000085 0.002818 -0.031533 0.372600 -0.026881 0.269558 6 H -0.002393 -0.000027 0.000001 -0.000020 -0.002738 -0.034373 7 H 0.390833 -0.002636 -0.000023 0.000001 -0.000042 0.002233 8 H -0.002636 0.388798 -0.002636 -0.000027 0.000003 -0.000058 9 H -0.000023 -0.002636 0.390833 -0.002392 -0.000042 0.002233 10 H 0.000001 -0.000027 -0.002392 0.373172 -0.002737 -0.034372 11 H -0.000042 0.000003 -0.000042 -0.002737 0.320663 0.328341 12 N 0.002233 -0.000058 0.002233 -0.034372 0.328341 7.014381 Mulliken atomic charges: 1 1 C 0.189220 2 C -0.228892 3 C -0.099452 4 C -0.228892 5 C 0.189178 6 H 0.315830 7 H 0.285584 8 H 0.290948 9 H 0.285585 10 H 0.315826 11 H 0.404423 12 N -0.719358 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.505050 2 C 0.056692 3 C 0.191496 4 C 0.056694 5 C 0.505004 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.314936 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 435.8700 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9461 Y= -0.0004 Z= 0.0000 Tot= 1.9461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8510 YY= -20.6708 ZZ= -36.7451 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9047 YY= 4.0848 ZZ= -11.9894 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4765 YYY= -0.0022 ZZZ= 0.0000 XYY= 2.9993 XXY= -0.0004 XXZ= 0.0001 XZZ= 2.1436 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.9833 YYYY= -200.8745 ZZZZ= -35.4450 XXXY= -0.0038 XXXZ= 0.0000 YYYX= -0.0018 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.8287 XXZZ= -52.4981 YYZZ= -55.1759 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0007 N-N= 2.155307713301D+02 E-N=-9.941701276470D+02 KE= 2.450055057672D+02 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|C5H6N1(1+)|PCUSER|10-Mar-2011|0||# opt b3lyp/3-21g geom=connectivity||pre optimisation||1,1|C,-1.9263122827,- 1.0447298655,0.0000470837|C,-0.5423099878,-1.0637330839,0.0005067459|C ,0.1587196203,0.1484506153,-0.0000405136|C,-0.5422098808,1.36074356,-0 .0010435284|C,-1.926174619,1.3419004976,-0.001479099|H,-2.5297378914,- 1.9414504161,0.000425892|H,-0.0237908333,-2.0123167527,0.0012757224|H, 1.2415335741,0.1484324688,0.0003052149|H,-0.0235343609,2.3092425429,-0 .0014850037|H,-2.5295628764,2.2386432274,-0.002244548|H,-3.6029521184, 0.1486639885,-0.0012563852|N,-2.5793143037,0.1485937376,-0.0009225812| |Version=IA32W-G03RevE.01|State=1-A|HF=-247.2936486|RMSD=3.930e-009|RM SF=3.626e-005|Thermal=0.|Dipole=-0.7656431,0.0000069,-0.0002522|PG=C01 [X(C5H6N1)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:23:02 2011.