Entering Link 1 = C:\G03W\l1.exe PID= 1508. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 07-Dec-2009 ****************************************** %chk=LinearOpt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=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; ---------- Linear Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0 -4.21384 0.37736 0. N 0 X1 0.37736 0. N 0 X2 Y1 0. N 0 X3 Y2 Z1 N 0 X4 Y3 Z2 N 0 X5 Y4 Z3 Variables: X1 -2.98184 X2 -1.58184 X3 -0.34984 X4 1.05016 X5 2.28216 Y1 0.37736 Y2 0.37736 Y3 0.37736 Y4 0.37736 Z1 0. Z2 0. Z3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.232 estimate D2E/DX2 ! ! R2 R(2,3) 1.4 estimate D2E/DX2 ! ! R3 R(3,4) 1.232 estimate D2E/DX2 ! ! R4 R(4,5) 1.4 estimate D2E/DX2 ! ! R5 R(5,6) 1.232 estimate D2E/DX2 ! ! A1 L(1,2,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,3,4,-2,-1) 180.0 estimate D2E/DX2 ! ! A3 L(3,4,5,-2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(4,5,6,-2,-1) 180.0 estimate D2E/DX2 ! ! A5 L(1,2,3,-3,-2) 180.0 estimate D2E/DX2 ! ! A6 L(2,3,4,-3,-2) 180.0 estimate D2E/DX2 ! ! A7 L(3,4,5,-3,-2) 180.0 estimate D2E/DX2 ! ! A8 L(4,5,6,-3,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.213837 0.377358 0.000000 2 7 0 -2.981837 0.377358 0.000000 3 7 0 -1.581837 0.377358 0.000000 4 7 0 -0.349837 0.377358 0.000000 5 7 0 1.050163 0.377358 0.000000 6 7 0 2.282163 0.377358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.232000 0.000000 3 N 2.632000 1.400000 0.000000 4 N 3.864000 2.632000 1.232000 0.000000 5 N 5.264000 4.032000 2.632000 1.400000 0.000000 6 N 6.496000 5.264000 3.864000 2.632000 1.232000 6 6 N 0.000000 Stoichiometry N6 Framework group D*H[C*(NNN.NNN)] Deg. of freedom 3 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 3.248000 2 7 0 0.000000 0.000000 2.016000 3 7 0 0.000000 0.000000 0.616000 4 7 0 0.000000 0.000000 -0.616000 5 7 0 0.000000 0.000000 -2.016000 6 7 0 0.000000 0.000000 -3.248000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2035635 1.2035635 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 173.2851561873 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 24 3 9 9 3 24 9 9 NBsUse= 90 1.00D-06 NBFU= 24 3 9 9 3 24 9 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -328.057063105 A.U. after 16 cycles Convg = 0.6408D-09 -V/T = 2.0147 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.56496 -14.56496 -14.50787 -14.50739 -14.44966 Alpha occ. eigenvalues -- -14.44966 -1.12063 -1.08786 -1.04729 -0.89432 Alpha occ. eigenvalues -- -0.81073 -0.52538 -0.52538 -0.49357 -0.48357 Alpha occ. eigenvalues -- -0.47661 -0.47661 -0.40233 -0.40233 -0.23032 Alpha occ. eigenvalues -- -0.23032 Alpha virt. eigenvalues -- -0.15521 -0.09575 -0.09575 -0.01157 -0.01157 Alpha virt. eigenvalues -- -0.00922 0.31340 0.38771 0.47418 0.49086 Alpha virt. eigenvalues -- 0.57623 0.57623 0.61035 0.61035 0.63539 Alpha virt. eigenvalues -- 0.64895 0.66957 0.66957 0.72469 0.72469 Alpha virt. eigenvalues -- 0.73425 0.74680 0.79806 0.79806 0.85851 Alpha virt. eigenvalues -- 0.96212 0.96212 0.99740 1.21730 1.21730 Alpha virt. eigenvalues -- 1.26003 1.33863 1.38369 1.38369 1.44992 Alpha virt. eigenvalues -- 1.44992 1.50735 1.50735 1.54101 1.54101 Alpha virt. eigenvalues -- 1.59428 1.75972 1.75972 1.76498 1.76498 Alpha virt. eigenvalues -- 1.87154 1.87154 1.89382 1.95236 1.95236 Alpha virt. eigenvalues -- 2.15940 2.15940 2.17013 2.17710 2.30742 Alpha virt. eigenvalues -- 2.48059 2.57011 2.57011 2.81897 2.98522 Alpha virt. eigenvalues -- 3.02368 3.02368 3.17338 3.20235 3.41750 Alpha virt. eigenvalues -- 3.46924 3.49978 4.14861 5.00656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.817122 0.461248 -0.060669 -0.000093 -0.000005 0.000000 2 N 0.461248 6.102131 0.295873 -0.072960 -0.000566 -0.000005 3 N -0.060669 0.295873 6.502968 0.331555 -0.072960 -0.000093 4 N -0.000093 -0.072960 0.331555 6.502968 0.295873 -0.060669 5 N -0.000005 -0.000566 -0.072960 0.295873 6.102131 0.461248 6 N 0.000000 -0.000005 -0.000093 -0.060669 0.461248 6.817122 Mulliken atomic charges: 1 1 N -0.217603 2 N 0.214278 3 N 0.003325 4 N 0.003325 5 N 0.214278 6 N -0.217603 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.217603 2 N 0.214278 3 N 0.003325 4 N 0.003325 5 N 0.214278 6 N -0.217603 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 829.1410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0284 YY= -32.0284 ZZ= -42.9494 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6403 YY= 3.6403 ZZ= -7.2806 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.6880 YYYY= -26.6880 ZZZZ= -1187.2626 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8960 XXZZ= -172.5733 YYZZ= -172.5733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.732851561873D+02 E-N=-1.109745309447D+03 KE= 3.232924582806D+02 Symmetry AG KE= 1.497647819927D+02 Symmetry B1G KE= 1.227183665720D-33 Symmetry B2G KE= 7.262960909083D+00 Symmetry B3G KE= 7.262960909083D+00 Symmetry AU KE= 1.308118880962D-33 Symmetry B1U KE= 1.454351344136D+02 Symmetry B2U KE= 6.783310028012D+00 Symmetry B3U KE= 6.783310028012D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.099688502 0.000000000 0.000000000 2 7 0.135399502 0.000000000 0.000000000 3 7 -0.249306151 0.000000000 0.000000000 4 7 0.249306151 0.000000000 0.000000000 5 7 -0.135399502 0.000000000 0.000000000 6 7 -0.099688502 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.249306151 RMS 0.100235489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.235088004 RMS 0.100234529 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.90258 R2 0.00000 0.45621 R3 0.00000 0.00000 0.90258 R4 0.00000 0.00000 0.00000 0.45621 R5 0.00000 0.00000 0.00000 0.00000 0.90258 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.45621 0.45621 Eigenvalues --- 0.90258 0.90258 0.90258 RFO step: Lambda=-1.89551655D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.12404037 RMS(Int)= 0.00223611 Iteration 2 RMS(Cart)= 0.00316234 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32814 -0.09969 0.00000 -0.05158 -0.05158 2.27657 R2 2.64562 -0.23509 0.00000 -0.20570 -0.20570 2.43992 R3 2.32814 0.01422 0.00000 0.00736 0.00736 2.33550 R4 2.64562 -0.23509 0.00000 -0.20570 -0.20570 2.43992 R5 2.32814 -0.09969 0.00000 -0.05158 -0.05158 2.27657 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.235088 0.000450 NO RMS Force 0.100235 0.000300 NO Maximum Displacement 0.253599 0.001800 NO RMS Displacement 0.127182 0.001200 NO Predicted change in Energy=-8.537456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.079638 0.377358 0.000000 2 7 0 -2.874931 0.377358 0.000000 3 7 0 -1.583783 0.377358 0.000000 4 7 0 -0.347890 0.377358 0.000000 5 7 0 0.943257 0.377358 0.000000 6 7 0 2.147965 0.377358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.204707 0.000000 3 N 2.495855 1.291148 0.000000 4 N 3.731748 2.527040 1.235893 0.000000 5 N 5.022895 3.818188 2.527040 1.291148 0.000000 6 N 6.227603 5.022895 3.731748 2.495855 1.204707 6 6 N 0.000000 Stoichiometry N6 Framework group D*H[C*(NNN.NNN)] Deg. of freedom 3 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 3.113801 2 7 0 0.000000 0.000000 1.909094 3 7 0 0.000000 0.000000 0.617946 4 7 0 0.000000 0.000000 -0.617946 5 7 0 0.000000 0.000000 -1.909094 6 7 0 0.000000 0.000000 -3.113801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3150379 1.3150379 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.6692706079 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 24 3 9 9 3 24 9 9 NBsUse= 90 1.00D-06 NBFU= 24 3 9 9 3 24 9 9 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. 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) = -328.151400732 A.U. after 16 cycles Convg = 0.1435D-09 -V/T = 2.0130 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.072569367 0.000000000 0.000000000 2 7 0.094961624 0.000000000 0.000000000 3 7 -0.184186284 0.000000000 0.000000000 4 7 0.184186284 0.000000000 0.000000000 5 7 -0.094961624 0.000000000 0.000000000 6 7 -0.072569367 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.184186284 RMS 0.073188198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.167530991 RMS 0.071759905 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.87677 R2 -0.04060 0.40285 R3 0.00927 0.01972 0.90176 R4 -0.04060 -0.05336 0.01972 0.40285 R5 -0.02581 -0.04060 0.00927 -0.04060 0.87677 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.33512 0.45621 Eigenvalues --- 0.86199 0.90258 0.90509 RFO step: Lambda=-1.11927366D-03. Quartic linear search produced a step of 1.08514. Iteration 1 RMS(Cart)= 0.12708289 RMS(Int)= 0.00594308 Iteration 2 RMS(Cart)= 0.00840479 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27657 -0.07257 -0.05597 -0.02089 -0.07686 2.19971 R2 2.43992 -0.16753 -0.22321 0.00806 -0.21515 2.22476 R3 2.33550 0.01666 0.00798 0.01753 0.02551 2.36101 R4 2.43992 -0.16753 -0.22321 0.00806 -0.21515 2.22476 R5 2.27657 -0.07257 -0.05597 -0.02089 -0.07686 2.19971 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.167531 0.000450 NO RMS Force 0.071760 0.000300 NO Maximum Displacement 0.279258 0.001800 NO RMS Displacement 0.135370 0.001200 NO Predicted change in Energy=-6.510945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.931861 0.377358 0.000000 2 7 0 -2.767827 0.377358 0.000000 3 7 0 -1.590533 0.377358 0.000000 4 7 0 -0.341141 0.377358 0.000000 5 7 0 0.836154 0.377358 0.000000 6 7 0 2.000188 0.377358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.164034 0.000000 3 N 2.341328 1.177294 0.000000 4 N 3.590720 2.426686 1.249392 0.000000 5 N 4.768015 3.603981 2.426686 1.177294 0.000000 6 N 5.932049 4.768015 3.590720 2.341328 1.164034 6 6 N 0.000000 Stoichiometry N6 Framework group D*H[C*(NNN.NNN)] Deg. of freedom 3 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 2.966024 2 7 0 0.000000 0.000000 1.801990 3 7 0 0.000000 0.000000 0.624696 4 7 0 0.000000 0.000000 -0.624696 5 7 0 0.000000 0.000000 -1.801990 6 7 0 0.000000 0.000000 -2.966024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.4512024 1.4512024 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.7598457800 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 24 3 9 9 3 24 9 9 NBsUse= 90 1.00D-06 NBFU= 24 3 9 9 3 24 9 9 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB+HF-LYP) = -328.197770330 A.U. after 19 cycles Convg = 0.3803D-09 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007074928 0.000000000 0.000000000 2 7 -0.014336188 0.000000000 0.000000000 3 7 0.000589820 0.000000000 0.000000000 4 7 -0.000589820 0.000000000 0.000000000 5 7 0.014336188 0.000000000 0.000000000 6 7 -0.007074928 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014336188 RMS 0.005332591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007261260 RMS 0.004385896 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 7.12D-01 RLast= 3.24D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.86562 R2 0.00528 0.63381 R3 0.01845 0.02346 0.89831 R4 0.00528 0.17761 0.02346 0.63381 R5 -0.03696 0.00528 0.01845 0.00528 0.86562 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.45621 0.80007 Eigenvalues --- 0.81998 0.90258 0.91834 RFO step: Lambda=-2.61579926D-04. Quartic linear search produced a step of -0.01557. Iteration 1 RMS(Cart)= 0.00473185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19971 -0.00707 0.00120 -0.01047 -0.00927 2.19044 R2 2.22476 0.00726 0.00335 0.00415 0.00750 2.23226 R3 2.36101 0.00667 -0.00040 0.00796 0.00756 2.36857 R4 2.22476 0.00726 0.00335 0.00415 0.00750 2.23226 R5 2.19971 -0.00707 0.00120 -0.01047 -0.00927 2.19044 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007261 0.000450 NO RMS Force 0.004386 0.000300 NO Maximum Displacement 0.011279 0.001800 NO RMS Displacement 0.004732 0.001200 NO Predicted change in Energy=-1.493964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.932924 0.377358 0.000000 2 7 0 -2.773796 0.377358 0.000000 3 7 0 -1.592533 0.377358 0.000000 4 7 0 -0.339141 0.377358 0.000000 5 7 0 0.842122 0.377358 0.000000 6 7 0 2.001251 0.377358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.159128 0.000000 3 N 2.340392 1.181263 0.000000 4 N 3.593783 2.434655 1.253392 0.000000 5 N 4.775046 3.615918 2.434655 1.181263 0.000000 6 N 5.934175 4.775046 3.593783 2.340392 1.159128 6 6 N 0.000000 Stoichiometry N6 Framework group D*H[C*(NNN.NNN)] Deg. of freedom 3 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 2.967087 2 7 0 0.000000 0.000000 1.807959 3 7 0 0.000000 0.000000 0.626696 4 7 0 0.000000 0.000000 -0.626696 5 7 0 0.000000 0.000000 -1.807959 6 7 0 0.000000 0.000000 -2.967087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.4476683 1.4476683 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.6194445524 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 24 3 9 9 3 24 9 9 NBsUse= 90 1.00D-06 NBFU= 24 3 9 9 3 24 9 9 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGU) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -328.197893008 A.U. after 10 cycles Convg = 0.1936D-09 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002142126 0.000000000 0.000000000 2 7 0.003445837 0.000000000 0.000000000 3 7 -0.003116868 0.000000000 0.000000000 4 7 0.003116868 0.000000000 0.000000000 5 7 -0.003445837 0.000000000 0.000000000 6 7 0.002142126 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445837 RMS 0.001705460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002142126 RMS 0.001104685 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 8.21D-01 RLast= 1.85D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.92297 R2 -0.06589 0.71542 R3 0.06835 0.00440 0.80175 R4 -0.06589 0.25922 0.00440 0.71542 R5 0.02039 -0.06589 0.06835 -0.06589 0.92297 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.45621 0.73081 Eigenvalues --- 0.88464 0.90258 1.10430 RFO step: Lambda=-8.63257311D-06. Quartic linear search produced a step of -0.13516. Iteration 1 RMS(Cart)= 0.00082731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19044 0.00214 0.00125 0.00072 0.00198 2.19241 R2 2.23226 -0.00130 -0.00101 -0.00006 -0.00108 2.23119 R3 2.36857 0.00181 -0.00102 0.00296 0.00194 2.37051 R4 2.23226 -0.00130 -0.00101 -0.00006 -0.00108 2.23119 R5 2.19044 0.00214 0.00125 0.00072 0.00198 2.19241 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-7.402176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.933914 0.377358 0.000000 2 7 0 -2.773740 0.377358 0.000000 3 7 0 -1.593046 0.377358 0.000000 4 7 0 -0.338627 0.377358 0.000000 5 7 0 0.842066 0.377358 0.000000 6 7 0 2.002240 0.377358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.160174 0.000000 3 N 2.340868 1.180694 0.000000 4 N 3.595286 2.435112 1.254419 0.000000 5 N 4.775980 3.615806 2.435112 1.180694 0.000000 6 N 5.936154 4.775980 3.595286 2.340868 1.160174 6 6 N 0.000000 Stoichiometry N6 Framework group D*H[C*(NNN.NNN)] Deg. of freedom 3 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 2.968077 2 7 0 0.000000 0.000000 1.807903 3 7 0 0.000000 0.000000 0.627209 4 7 0 0.000000 0.000000 -0.627209 5 7 0 0.000000 0.000000 -1.807903 6 7 0 0.000000 0.000000 -2.968077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.4469353 1.4469353 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5654680379 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 24 3 9 9 3 24 9 9 NBsUse= 90 1.00D-06 NBFU= 24 3 9 9 3 24 9 9 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGU) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -328.197900534 A.U. after 9 cycles Convg = 0.3513D-09 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000050819 0.000000000 0.000000000 2 7 0.000051788 0.000000000 0.000000000 3 7 -0.000234124 0.000000000 0.000000000 4 7 0.000234124 0.000000000 0.000000000 5 7 -0.000051788 0.000000000 0.000000000 6 7 -0.000050819 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234124 RMS 0.000081703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131517 RMS 0.000057858 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.02D+00 RLast= 3.73D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.93948 R2 -0.05701 0.71452 R3 0.07277 0.03658 0.75905 R4 -0.05701 0.25832 0.03658 0.71452 R5 0.03689 -0.05701 0.07277 -0.05701 0.93948 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.45621 0.68707 Eigenvalues --- 0.90258 0.92770 1.09348 RFO step: Lambda=-5.45937729D-08. Quartic linear search produced a step of 0.01901. Iteration 1 RMS(Cart)= 0.00005721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19241 -0.00005 0.00004 -0.00012 -0.00008 2.19233 R2 2.23119 -0.00010 -0.00002 -0.00010 -0.00012 2.23107 R3 2.37051 0.00013 0.00004 0.00016 0.00020 2.37071 R4 2.23119 -0.00010 -0.00002 -0.00010 -0.00012 2.23107 R5 2.19241 -0.00005 0.00004 -0.00012 -0.00008 2.19233 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.990257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1602 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.1807 -DE/DX = -0.0001 ! ! R3 R(3,4) 1.2544 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.1807 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.1602 -DE/DX = -0.0001 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,3,4,-2,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(3,4,5,-2,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(4,5,6,-2,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! ! A6 L(2,3,4,-3,-2) 180.0 -DE/DX = 0.0 ! ! A7 L(3,4,5,-3,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.933914 0.377358 0.000000 2 7 0 -2.773740 0.377358 0.000000 3 7 0 -1.593046 0.377358 0.000000 4 7 0 -0.338627 0.377358 0.000000 5 7 0 0.842066 0.377358 0.000000 6 7 0 2.002240 0.377358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.160174 0.000000 3 N 2.340868 1.180694 0.000000 4 N 3.595286 2.435112 1.254419 0.000000 5 N 4.775980 3.615806 2.435112 1.180694 0.000000 6 N 5.936154 4.775980 3.595286 2.340868 1.160174 6 6 N 0.000000 Stoichiometry N6 Framework group D*H[C*(NNN.NNN)] Deg. of freedom 3 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 2.968077 2 7 0 0.000000 0.000000 1.807903 3 7 0 0.000000 0.000000 0.627209 4 7 0 0.000000 0.000000 -0.627209 5 7 0 0.000000 0.000000 -1.807903 6 7 0 0.000000 0.000000 -2.968077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.4469353 1.4469353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.55296 -14.55296 -14.49342 -14.49304 -14.40179 Alpha occ. eigenvalues -- -14.40178 -1.19598 -1.16406 -1.06006 -0.99209 Alpha occ. eigenvalues -- -0.88579 -0.58434 -0.58434 -0.52733 -0.52733 Alpha occ. eigenvalues -- -0.45605 -0.45267 -0.38374 -0.38374 -0.24251 Alpha occ. eigenvalues -- -0.24251 Alpha virt. eigenvalues -- -0.04076 -0.04076 -0.01622 0.06500 0.06500 Alpha virt. eigenvalues -- 0.20335 0.32617 0.40793 0.46932 0.47823 Alpha virt. eigenvalues -- 0.55436 0.55436 0.60040 0.60040 0.67178 Alpha virt. eigenvalues -- 0.68028 0.68028 0.68364 0.75091 0.75091 Alpha virt. eigenvalues -- 0.83377 0.83377 0.88228 0.94126 1.01086 Alpha virt. eigenvalues -- 1.01086 1.06688 1.09410 1.24857 1.24857 Alpha virt. eigenvalues -- 1.29785 1.30915 1.30915 1.37775 1.38649 Alpha virt. eigenvalues -- 1.38649 1.56443 1.56443 1.60097 1.60097 Alpha virt. eigenvalues -- 1.68077 1.73917 1.73917 1.90683 1.90683 Alpha virt. eigenvalues -- 1.94558 1.94558 2.03122 2.05652 2.05652 Alpha virt. eigenvalues -- 2.28216 2.28271 2.28271 2.29269 2.50731 Alpha virt. eigenvalues -- 2.63342 2.78966 2.78966 2.88570 3.11778 Alpha virt. eigenvalues -- 3.30276 3.40286 3.40286 3.46434 3.56993 Alpha virt. eigenvalues -- 3.61800 4.05554 4.39482 5.65861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.772396 0.747140 -0.156697 -0.000955 -0.000038 0.000000 2 N 0.747140 6.459505 0.046309 -0.272335 -0.014310 -0.000038 3 N -0.156697 0.046309 7.007370 0.048192 -0.272335 -0.000955 4 N -0.000955 -0.272335 0.048192 7.007370 0.046309 -0.156697 5 N -0.000038 -0.014310 -0.272335 0.046309 6.459505 0.747140 6 N 0.000000 -0.000038 -0.000955 -0.156697 0.747140 6.772396 Mulliken atomic charges: 1 1 N -0.361846 2 N 0.033729 3 N 0.328117 4 N 0.328117 5 N 0.033729 6 N -0.361846 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.361846 2 N 0.033729 3 N 0.328117 4 N 0.328117 5 N 0.033729 6 N -0.361846 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 705.6097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8138 YY= -30.8138 ZZ= -48.8050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9971 YY= 5.9971 ZZ= -11.9942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.9009 YYYY= -24.9009 ZZZZ= -1080.5103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.3003 XXZZ= -143.9539 YYZZ= -143.9539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.895654680379D+02 E-N=-1.143462393172D+03 KE= 3.250684400152D+02 Symmetry AG KE= 1.503916145273D+02 Symmetry B1G KE= 1.880351149722D-33 Symmetry B2G KE= 7.432678508247D+00 Symmetry B3G KE= 7.432678508248D+00 Symmetry AU KE= 1.984132647743D-33 Symmetry B1U KE= 1.460869114499D+02 Symmetry B2U KE= 6.862278510759D+00 Symmetry B3U KE= 6.862278510758D+00 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|N6|PCUSER|07-Dec-2009|0||# opt b3lyp /6-31g(d) geom=connectivity int=ultrafine scf=conver=9||Linear Opt||0, 1|N,-3.9339135045,0.37735848,0.|N,-2.7737396792,0.37735848,0.|N,-1.593 0458948,0.37735848,0.|N,-0.3386273852,0.37735848,0.|N,0.8420663992,0.3 7735848,0.|N,2.0022402245,0.37735848,0.||Version=IA32W-G03RevE.01|Stat e=1-SGG|HF=-328.1979005|RMSD=3.513e-010|RMSF=8.170e-005|Thermal=0.|Dip ole=0.,0.,0.|PG=D*H [C*(N1N1N1.N1N1N1)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 07 20:03:52 2009.