Entering Link 1 = C:\G03W\l1.exe PID= 3124. 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 07-Dec-2009 ****************************************** %chk=LinearOpt2.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 2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 N 2 B2 1 A1 N 2 B3 1 A2 3 D1 0 N 2 B4 1 A3 3 D2 0 N 2 B5 1 A4 3 D3 0 Variables: B1 1.16017 B2 1.18069 B3 2.24993 B4 3.36732 B5 4.39466 A1 135. A2 158.21848 A3 150.27287 A4 156.22814 D1 0. D2 0. D3 12.073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1602 estimate D2E/DX2 ! ! R2 R(2,3) 1.1807 estimate D2E/DX2 ! ! R3 R(3,4) 1.2544 estimate D2E/DX2 ! ! R4 R(4,5) 1.1807 estimate D2E/DX2 ! ! R5 R(5,6) 1.1602 estimate D2E/DX2 ! ! A1 A(1,2,3) 135.0 estimate D2E/DX2 ! ! A2 A(2,3,4) 135.0 estimate D2E/DX2 ! ! A3 A(3,4,5) 135.0 estimate D2E/DX2 ! ! A4 A(4,5,6) 135.0 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(3,4,5,6) 153.1506 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.160174 3 7 0 0.834877 0.000000 1.995051 4 7 0 0.834877 0.000000 3.249469 5 7 0 1.669753 0.000000 4.084345 6 7 0 1.732289 0.370517 5.181984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.160174 0.000000 3 N 2.162694 1.180694 0.000000 4 N 3.355006 2.249927 1.254418 0.000000 5 N 4.412477 3.367322 2.249927 1.180694 0.000000 6 N 5.476410 4.394663 3.331542 2.162694 1.160174 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.741586 -0.125421 0.089528 2 7 0 1.658319 0.273927 -0.024747 3 7 0 0.582548 -0.212093 -0.001520 4 7 0 -0.588716 0.219695 -0.125077 5 7 0 -1.664487 -0.266325 -0.101850 6 7 0 -2.729250 0.110217 0.163667 --------------------------------------------------------------------- Rotational constants (GHZ): 109.8559209 1.6997383 1.6834330 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.0451639772 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -328.203979022 A.U. after 21 cycles Convg = 0.9953D-10 -V/T = 2.0066 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) (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 -- -14.52811 -14.52573 -14.45410 -14.45093 -14.41528 Alpha occ. eigenvalues -- -14.41054 -1.21745 -1.17851 -1.05609 -0.95873 Alpha occ. eigenvalues -- -0.80323 -0.58346 -0.57750 -0.54123 -0.52154 Alpha occ. eigenvalues -- -0.46662 -0.45110 -0.39038 -0.36799 -0.26238 Alpha occ. eigenvalues -- -0.22429 Alpha virt. eigenvalues -- -0.12070 -0.09250 -0.03934 0.04145 0.16785 Alpha virt. eigenvalues -- 0.35622 0.35973 0.41744 0.47088 0.52264 Alpha virt. eigenvalues -- 0.55429 0.56354 0.58726 0.59888 0.61344 Alpha virt. eigenvalues -- 0.61783 0.64299 0.69433 0.71321 0.72532 Alpha virt. eigenvalues -- 0.73029 0.73636 0.76713 0.79400 0.80382 Alpha virt. eigenvalues -- 0.80618 0.83307 1.06155 1.08929 1.11944 Alpha virt. eigenvalues -- 1.21686 1.26632 1.29846 1.36725 1.43078 Alpha virt. eigenvalues -- 1.46265 1.50590 1.61470 1.64939 1.65126 Alpha virt. eigenvalues -- 1.73326 1.75287 1.77973 1.79941 1.88255 Alpha virt. eigenvalues -- 1.88573 1.95133 1.98453 2.06620 2.22686 Alpha virt. eigenvalues -- 2.27528 2.45305 2.52487 2.56709 2.61594 Alpha virt. eigenvalues -- 2.71652 2.76334 2.79612 2.81942 2.96986 Alpha virt. eigenvalues -- 2.99549 3.17487 3.18622 3.44017 3.47552 Alpha virt. eigenvalues -- 3.68167 3.74823 3.83276 4.00569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.825863 0.459040 -0.167679 0.007501 -0.000010 -0.000003 2 N 0.459040 6.118841 0.289397 -0.081567 0.005624 -0.000035 3 N -0.167679 0.289397 6.870820 0.161939 -0.082783 0.007847 4 N 0.007501 -0.081567 0.161939 6.865627 0.295205 -0.174965 5 N -0.000010 0.005624 -0.082783 0.295205 6.117577 0.462406 6 N -0.000003 -0.000035 0.007847 -0.174965 0.462406 6.837435 Mulliken atomic charges: 1 1 N -0.124712 2 N 0.208699 3 N -0.079543 4 N -0.073740 5 N 0.201982 6 N -0.132686 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.124712 2 N 0.208699 3 N -0.079543 4 N -0.073740 5 N 0.201982 6 N -0.132686 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.5678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1192 Y= 0.0200 Z= -0.3670 Tot= 0.3863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3073 YY= -30.6335 ZZ= -31.1329 XY= 1.9297 XZ= 0.2463 YZ= 0.0977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2828 YY= 4.3911 ZZ= 3.8917 XY= 1.9297 XZ= 0.2463 YZ= 0.0977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8029 YYY= 0.0026 ZZZ= -0.4835 XYY= 0.0879 XXY= 0.2989 XXZ= -2.9939 XZZ= 0.0491 YZZ= -0.0355 YYZ= 0.0125 XYZ= -0.0467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.9828 YYYY= -33.1481 ZZZZ= -27.3413 XXXY= 9.2975 XXXZ= 2.2741 YYYX= 1.1418 YYYZ= 0.1366 ZZZX= 0.3722 ZZZY= 0.1134 XXYY= -119.3498 XXZZ= -125.2251 YYZZ= -10.0822 XXYZ= -0.6314 YYXZ= 0.0820 ZZXY= 0.7738 N-N= 1.960451639772D+02 E-N=-1.157739300248D+03 KE= 3.260485239298D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.058286374 0.001548248 -0.034856259 2 7 -0.016648518 -0.006069804 -0.080103823 3 7 0.128221132 -0.001984629 0.040104048 4 7 -0.131315986 -0.015302440 -0.036355707 5 7 0.020791115 0.034198752 0.071405749 6 7 0.057238631 -0.012390127 0.039805992 ------------------------------------------------------------------- Cartesian Forces: Max 0.131315986 RMS 0.057693114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134276157 RMS 0.084656653 Search for a local minimum. Step number 1 out of a maximum of 22 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 1.27680 R2 0.00000 1.15155 R3 0.00000 0.00000 0.81626 R4 0.00000 0.00000 0.00000 1.15155 R5 0.00000 0.00000 0.00000 0.00000 1.27680 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 D1 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.04196 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D2 0.03221 D3 0.00000 0.04196 Eigenvalues --- 0.03221 0.04196 0.04196 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.81626 1.15155 1.15155 Eigenvalues --- 1.27680 1.27680 RFO step: Lambda=-1.42533931D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.12888943 RMS(Int)= 0.01390652 Iteration 2 RMS(Cart)= 0.01468165 RMS(Int)= 0.00011916 Iteration 3 RMS(Cart)= 0.00011495 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19241 0.03486 0.00000 0.01337 0.01337 2.20578 R2 2.23119 0.13428 0.00000 0.05647 0.05647 2.28766 R3 2.37051 0.07486 0.00000 0.04249 0.04249 2.41300 R4 2.23119 0.13381 0.00000 0.05628 0.05628 2.28747 R5 2.19241 0.03679 0.00000 0.01411 0.01411 2.20652 A1 2.35619 0.12779 0.00000 0.17718 0.17718 2.53337 A2 2.35619 -0.06464 0.00000 -0.08963 -0.08963 2.26657 A3 2.35619 -0.06167 0.00000 -0.08551 -0.08551 2.27068 A4 2.35619 0.13211 0.00000 0.18317 0.18317 2.53936 D1 3.14159 -0.00240 0.00000 -0.00708 -0.00708 3.13451 D2 3.14159 -0.00713 0.00000 -0.02222 -0.02222 3.11937 D3 2.67298 0.00851 0.00000 0.02509 0.02509 2.69807 Item Value Threshold Converged? Maximum Force 0.134276 0.000450 NO RMS Force 0.084657 0.000300 NO Maximum Displacement 0.191655 0.001800 NO RMS Displacement 0.127890 0.001200 NO Predicted change in Energy=-6.287832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101419 -0.020983 -0.045963 2 7 0 0.077477 -0.019473 1.107492 3 7 0 0.911733 0.028497 1.983400 4 7 0 0.768148 0.014293 3.252125 5 7 0 1.599773 0.041476 4.131279 6 7 0 1.816084 0.326707 5.242689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.167247 0.000000 3 N 2.268753 1.210578 0.000000 4 N 3.410979 2.253357 1.276904 0.000000 5 N 4.510799 3.385910 2.255427 1.210475 0.000000 6 N 5.636271 4.499161 3.395548 2.271149 1.167639 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.821424 -0.061738 0.052709 2 7 0 1.681053 0.182354 0.003336 3 7 0 0.564634 -0.285515 -0.011039 4 7 0 -0.567984 0.301188 -0.069667 5 7 0 -1.685492 -0.162697 -0.104839 6 7 0 -2.813635 0.026407 0.129500 --------------------------------------------------------------------- Rotational constants (GHZ): 132.6900454 1.6241842 1.6096285 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4265050321 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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= 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) = -328.263462231 A.U. after 19 cycles Convg = 0.7487D-09 -V/T = 2.0084 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.029006194 -0.000484764 0.016860600 2 7 -0.004119518 -0.004847463 -0.061223068 3 7 0.084730865 0.003963741 -0.013180710 4 7 -0.085854288 -0.011064089 0.016695600 5 7 0.007502288 0.029777535 0.054089532 6 7 0.026746846 -0.017344961 -0.013241953 ------------------------------------------------------------------- Cartesian Forces: Max 0.085854288 RMS 0.037353966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070750800 RMS 0.046359270 Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.33165 R2 0.07111 1.19070 R3 -0.00378 -0.04923 0.77946 R4 0.07289 0.04243 -0.04855 1.19728 R5 0.05651 0.07273 -0.00434 0.07457 1.33501 A1 0.05537 0.03833 -0.03178 0.04074 0.05671 A2 -0.00149 0.02520 0.02278 0.02466 -0.00126 A3 0.00158 0.02909 0.02249 0.02865 0.00190 A4 0.05782 0.04059 -0.03271 0.04309 0.05922 D1 -0.00034 -0.00020 0.00022 -0.00022 -0.00035 D2 -0.00181 -0.00216 0.00028 -0.00222 -0.00186 D3 0.00299 0.00373 -0.00033 0.00383 0.00308 A1 A2 A3 A4 D1 A1 0.28479 A2 0.01561 0.23617 A3 0.01865 -0.01387 0.23626 A4 0.03669 0.01601 0.01919 0.28868 D1 -0.00019 -0.00011 -0.00013 -0.00020 0.04196 D2 -0.00171 -0.00005 -0.00015 -0.00179 0.00001 D3 0.00293 0.00000 0.00016 0.00306 -0.00002 D2 D3 D2 0.03226 D3 -0.00010 0.04212 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.13802945 RMS(Int)= 0.03707743 Iteration 2 RMS(Cart)= 0.04342773 RMS(Int)= 0.00252494 Iteration 3 RMS(Cart)= 0.00226393 RMS(Int)= 0.00000730 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 5 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 2.20578 -0.01222 0.01890 0.00000 0.01890 2.22468 R2 2.28766 0.05514 0.07986 0.00000 0.07986 2.36752 R3 2.41300 0.06296 0.06009 0.00000 0.06009 2.47309 R4 2.28747 0.05348 0.07959 0.00000 0.07959 2.36706 R5 2.20652 -0.01189 0.01995 0.00000 0.01995 2.22647 A1 2.53337 0.06884 0.25057 0.00000 0.25057 2.78394 A2 2.26657 -0.05410 -0.12675 0.00000 -0.12675 2.13982 A3 2.27068 -0.05380 -0.12093 0.00000 -0.12093 2.14976 A4 2.53936 0.07075 0.25904 0.00000 0.25904 2.79840 D1 3.13451 -0.00203 -0.01001 0.00000 -0.01001 3.12450 D2 3.11937 -0.00552 -0.03142 0.00000 -0.03142 3.08795 D3 2.69807 0.00589 0.03549 0.00000 0.03549 2.73356 Item Value Threshold Converged? Maximum Force 0.070751 0.000450 NO RMS Force 0.046359 0.000300 NO Maximum Displacement 0.228409 0.001800 NO RMS Displacement 0.169150 0.001200 NO Predicted change in Energy=-2.710192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.222288 -0.071926 -0.053755 2 7 0 0.197493 -0.024870 1.045102 3 7 0 1.019790 0.089696 1.983350 4 7 0 0.666477 0.028919 3.241992 5 7 0 1.486110 0.086220 4.187457 6 7 0 1.924213 0.262478 5.266876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.177249 0.000000 3 N 2.391376 1.252840 0.000000 4 N 3.414970 2.247035 1.308703 0.000000 5 N 4.575097 3.398128 2.252899 1.252592 0.000000 6 N 5.747035 4.570286 3.410187 2.395121 1.178196 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 -2.874239 0.039681 -0.012981 2 7 0 -1.697039 0.043207 -0.002787 3 7 0 -0.522178 -0.391844 0.003480 4 7 0 0.521943 0.397147 0.000678 5 7 0 1.699776 -0.024521 0.063074 6 7 0 2.871737 -0.063670 -0.051463 --------------------------------------------------------------------- Rotational constants (GHZ): 110.6461887 1.5808943 1.5595430 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6425000813 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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= 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) = -328.300423660 A.U. after 18 cycles Convg = 0.7193D-09 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.013916101 0.002361266 0.058086320 2 7 -0.008035352 -0.003648131 -0.036628205 3 7 0.039679491 0.005526655 -0.058737281 4 7 -0.040253058 -0.008012136 0.062529892 5 7 0.010993026 0.018366272 0.031517160 6 7 -0.016300209 -0.014593925 -0.056767885 ------------------------------------------------------------------- Cartesian Forces: Max 0.062529892 RMS 0.033989451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060252953 RMS 0.034731761 Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.31621 R2 0.04079 1.13277 R3 -0.00482 -0.05235 0.78008 R4 0.04185 -0.01680 -0.05180 1.13673 R5 0.04023 0.04088 -0.00551 0.04197 1.31786 A1 0.02862 -0.01145 -0.03540 -0.01009 0.02871 A2 -0.00100 0.02726 0.02209 0.02683 -0.00067 A3 0.00113 0.02933 0.02172 0.02896 0.00151 A4 0.02983 -0.01146 -0.03652 -0.01005 0.02993 D1 -0.00099 -0.00119 -0.00001 -0.00121 -0.00101 D2 -0.00262 -0.00326 -0.00010 -0.00332 -0.00269 D3 0.00271 0.00297 -0.00021 0.00304 0.00277 A1 A2 A3 A4 D1 A1 0.24312 A2 0.01833 0.23690 A3 0.01979 -0.01309 0.23703 A4 -0.00684 0.01888 0.02040 0.24320 D1 -0.00083 0.00010 0.00005 -0.00086 0.04198 D2 -0.00227 0.00032 0.00017 -0.00236 0.00006 D3 0.00208 -0.00014 0.00001 0.00216 -0.00007 D2 D3 D2 0.03238 D3 -0.00018 0.04214 Eigenvalues --- 0.03228 0.04196 0.04208 0.17968 0.25000 Eigenvalues --- 0.25000 0.26673 0.77276 1.10937 1.15159 Eigenvalues --- 1.27680 1.38717 RFO step: Lambda=-3.15658889D-02. Quartic linear search produced a step of 0.57506. Iteration 1 RMS(Cart)= 0.14524666 RMS(Int)= 0.04790613 Iteration 2 RMS(Cart)= 0.07608092 RMS(Int)= 0.00568791 Iteration 3 RMS(Cart)= 0.00813842 RMS(Int)= 0.00006446 Iteration 4 RMS(Cart)= 0.00008130 RMS(Int)= 0.00000001 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22468 -0.05927 0.01087 -0.06096 -0.05009 2.17459 R2 2.36752 -0.01981 0.04593 -0.03536 0.01056 2.37809 R3 2.47309 0.04835 0.03456 0.06018 0.09474 2.56783 R4 2.36706 -0.02236 0.04577 -0.03797 0.00780 2.37486 R5 2.22647 -0.06025 0.01147 -0.06204 -0.05057 2.17590 A1 2.78394 0.01699 0.14409 0.04195 0.18604 2.96998 A2 2.13982 -0.04073 -0.07289 -0.15970 -0.23258 1.90723 A3 2.14976 -0.04304 -0.06954 -0.17095 -0.24049 1.90927 A4 2.79840 0.01692 0.14896 0.04063 0.18959 2.98798 D1 3.12450 -0.00092 -0.00576 -0.01251 -0.01827 3.10623 D2 3.08795 -0.00262 -0.01807 -0.04490 -0.06297 3.02498 D3 2.73356 0.00271 0.02041 0.04217 0.06257 2.79613 Item Value Threshold Converged? Maximum Force 0.060253 0.000450 NO RMS Force 0.034732 0.000300 NO Maximum Displacement 0.304227 0.001800 NO RMS Displacement 0.219336 0.001200 NO Predicted change in Energy=-1.584370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.257870 -0.141514 0.106701 2 7 0 0.337258 -0.008770 1.082619 3 7 0 1.155139 0.179315 2.020351 4 7 0 0.511018 0.050874 3.209909 5 7 0 1.348451 0.102032 4.145555 6 7 0 1.977799 0.188580 5.105886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.150745 0.000000 3 N 2.400329 1.258429 0.000000 4 N 3.202827 2.135208 1.358837 0.000000 5 N 4.353380 3.227439 2.135377 1.256719 0.000000 6 N 5.486258 4.349368 3.193334 2.401070 1.151436 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.741533 0.126080 -0.045879 2 7 0 1.610781 -0.083388 -0.004200 3 7 0 0.431882 -0.520007 0.052413 4 7 0 -0.434458 0.526831 0.056990 5 7 0 -1.611682 0.094601 -0.024649 6 7 0 -2.738056 -0.144117 -0.034674 --------------------------------------------------------------------- Rotational constants (GHZ): 59.1207866 1.7527959 1.7039215 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1549980044 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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= 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) = -328.319874202 A.U. after 18 cycles Convg = 0.5756D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.010746750 0.003048610 0.019156370 2 7 -0.001346300 -0.001158415 -0.019118400 3 7 0.005827304 0.001177838 -0.052239113 4 7 -0.007059705 -0.004281109 0.052622939 5 7 0.004647148 0.005022822 0.018580072 6 7 -0.012815197 -0.003809746 -0.019001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.052622939 RMS 0.020267502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053206575 RMS 0.019109948 Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.23D+00 RLast= 4.53D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.27823 R2 0.03492 1.13267 R3 0.06697 -0.03334 0.72194 R4 0.03598 -0.01656 -0.02941 1.13746 R5 0.00105 0.03470 0.06733 0.03573 1.27745 A1 0.05150 -0.00720 -0.07157 -0.00553 0.05220 A2 -0.00058 0.03329 0.07978 0.03540 -0.00116 A3 0.00075 0.03530 0.08154 0.03749 0.00018 A4 0.05219 -0.00744 -0.07332 -0.00579 0.05291 D1 -0.00171 -0.00130 0.00133 -0.00133 -0.00175 D2 -0.00292 -0.00297 0.00373 -0.00289 -0.00304 D3 0.00501 0.00335 -0.00432 0.00343 0.00514 A1 A2 A3 A4 D1 A1 0.22999 A2 0.02341 0.28098 A3 0.02540 0.03146 0.28205 A4 -0.01981 0.02276 0.02479 0.23042 D1 -0.00040 0.00009 0.00002 -0.00044 0.04197 D2 -0.00179 0.00279 0.00266 -0.00196 0.00006 D3 0.00071 0.00001 0.00021 0.00083 -0.00002 D2 D3 D2 0.03251 D3 -0.00015 0.04201 Eigenvalues --- 0.03236 0.04191 0.04196 0.14118 0.25000 Eigenvalues --- 0.25007 0.31774 0.75242 1.10892 1.15169 Eigenvalues --- 1.27679 1.32265 RFO step: Lambda=-6.16492438D-03. Quartic linear search produced a step of 0.01138. Iteration 1 RMS(Cart)= 0.03022066 RMS(Int)= 0.00267960 Iteration 2 RMS(Cart)= 0.00092879 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 4 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 2.17459 -0.02216 -0.00057 -0.02385 -0.02442 2.15018 R2 2.37809 -0.00642 0.00012 -0.00278 -0.00266 2.37542 R3 2.56783 0.05321 0.00108 0.07925 0.08032 2.64815 R4 2.37486 -0.00571 0.00009 -0.00254 -0.00245 2.37240 R5 2.17590 -0.02314 -0.00058 -0.02467 -0.02525 2.15065 A1 2.96998 0.00147 0.00212 0.03765 0.03977 3.00975 A2 1.90723 0.01542 -0.00265 0.02634 0.02370 1.93093 A3 1.90927 0.01450 -0.00274 0.02189 0.01916 1.92843 A4 2.98798 0.00035 0.00216 0.03396 0.03612 3.02410 D1 3.10623 -0.00024 -0.00021 -0.00829 -0.00850 3.09773 D2 3.02498 0.00084 -0.00072 0.01150 0.01078 3.03576 D3 2.79613 0.00070 0.00071 0.02499 0.02570 2.82184 Item Value Threshold Converged? Maximum Force 0.053207 0.000450 NO RMS Force 0.019110 0.000300 NO Maximum Displacement 0.056027 0.001800 NO RMS Displacement 0.030990 0.001200 NO Predicted change in Energy=-3.126336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.267892 -0.141405 0.106157 2 7 0 0.348471 -0.006189 1.052971 3 7 0 1.156326 0.177615 1.998321 4 7 0 0.508820 0.045261 3.234030 5 7 0 1.338840 0.106708 4.173909 6 7 0 1.987232 0.188527 5.105634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.137824 0.000000 3 N 2.389656 1.257021 0.000000 4 N 3.228268 2.187551 1.401342 0.000000 5 N 4.380611 3.276253 2.184382 1.255421 0.000000 6 N 5.494470 4.375789 3.216507 2.389378 1.138076 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.745323 0.142016 -0.043985 2 7 0 1.634423 -0.100802 -0.004172 3 7 0 0.453370 -0.527764 0.049847 4 7 0 -0.457182 0.537434 0.052572 5 7 0 -1.635085 0.108867 -0.017828 6 7 0 -2.740849 -0.159752 -0.036433 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0483742 1.7336818 1.6830522 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3568954331 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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= 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) = -328.323339085 A.U. after 15 cycles Convg = 0.8696D-09 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002224110 -0.000059785 -0.006159446 2 7 0.007717986 0.001217886 0.017022636 3 7 0.005393886 0.000713466 -0.026309779 4 7 -0.006361860 -0.003266214 0.025624203 5 7 -0.006153433 0.002757391 -0.016575692 6 7 0.001627531 -0.001362744 0.006398078 ------------------------------------------------------------------- Cartesian Forces: Max 0.026309779 RMS 0.011027544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018828619 RMS 0.007825875 Search for a local minimum. Step number 5 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.11D+00 RLast= 1.11D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.37083 R2 -0.02585 1.12719 R3 0.08751 0.05629 0.49580 R4 -0.01676 -0.02267 0.05160 1.13096 R5 0.09377 -0.02783 0.09164 -0.01858 1.37024 A1 0.02110 0.00275 -0.05610 0.00279 0.02140 A2 -0.03798 0.05362 0.08404 0.05305 -0.03882 A3 -0.03088 0.05291 0.08468 0.05281 -0.03166 A4 0.01933 0.00115 -0.05173 0.00125 0.01953 D1 -0.00147 -0.00182 0.00221 -0.00179 -0.00152 D2 -0.00032 -0.00271 0.00003 -0.00260 -0.00037 D3 0.00599 0.00458 -0.00840 0.00455 0.00619 A1 A2 A3 A4 D1 A1 0.23784 A2 0.03434 0.29813 A3 0.03467 0.04638 0.29507 A4 -0.01180 0.03431 0.03461 0.23848 D1 -0.00056 -0.00003 -0.00007 -0.00063 0.04197 D2 -0.00224 0.00207 0.00206 -0.00235 0.00008 D3 0.00081 -0.00024 -0.00003 0.00102 -0.00001 D2 D3 D2 0.03251 D3 -0.00021 0.04194 Eigenvalues --- 0.03233 0.04158 0.04196 0.14009 0.24994 Eigenvalues --- 0.25017 0.34279 0.53435 1.13071 1.15178 Eigenvalues --- 1.27679 1.48846 RFO step: Lambda=-1.14509812D-03. Quartic linear search produced a step of 0.17142. Iteration 1 RMS(Cart)= 0.01771682 RMS(Int)= 0.00018980 Iteration 2 RMS(Cart)= 0.00026680 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15018 0.00634 -0.00419 0.00428 0.00009 2.15027 R2 2.37542 -0.01187 -0.00046 -0.01107 -0.01152 2.36390 R3 2.64815 0.01883 0.01377 0.03417 0.04793 2.69609 R4 2.37240 -0.01054 -0.00042 -0.00973 -0.01015 2.36225 R5 2.15065 0.00607 -0.00433 0.00399 -0.00034 2.15032 A1 3.00975 -0.00347 0.00682 -0.00378 0.00304 3.01279 A2 1.93093 -0.00354 0.00406 -0.02287 -0.01881 1.91213 A3 1.92843 -0.00299 0.00328 -0.02038 -0.01710 1.91132 A4 3.02410 -0.00415 0.00619 -0.00694 -0.00075 3.02336 D1 3.09773 -0.00010 -0.00146 -0.00525 -0.00671 3.09103 D2 3.03576 0.00054 0.00185 0.01666 0.01850 3.05426 D3 2.82184 0.00056 0.00441 0.02308 0.02749 2.84932 Item Value Threshold Converged? Maximum Force 0.018829 0.000450 NO RMS Force 0.007826 0.000300 NO Maximum Displacement 0.027672 0.001800 NO RMS Displacement 0.017876 0.001200 NO Predicted change in Energy=-6.329193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.273312 -0.133302 0.116922 2 7 0 0.356425 -0.004506 1.055856 3 7 0 1.170970 0.170906 1.988893 4 7 0 0.500269 0.033281 3.240578 5 7 0 1.332386 0.107360 4.170480 6 7 0 1.985057 0.196779 5.098293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.137873 0.000000 3 N 2.383855 1.250923 0.000000 4 N 3.222329 2.189778 1.426708 0.000000 5 N 4.366637 3.265868 2.188474 1.250050 0.000000 6 N 5.479347 4.362826 3.214308 2.383785 1.137898 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.736784 0.150818 -0.034727 2 7 0 1.628831 -0.106575 -0.004011 3 7 0 0.457445 -0.543315 0.039852 4 7 0 -0.459851 0.549413 0.043063 5 7 0 -1.629646 0.112697 -0.015955 6 7 0 -2.733563 -0.163038 -0.028221 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3768004 1.7437064 1.6894487 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3324601304 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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= 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) = -328.324231380 A.U. after 15 cycles Convg = 0.6904D-09 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002337794 -0.000306838 -0.005767576 2 7 0.004056630 0.000732696 0.009675182 3 7 0.002492907 0.000208338 -0.011429265 4 7 -0.003133233 -0.002195310 0.011336499 5 7 -0.003239993 0.002906369 -0.010082875 6 7 0.002161484 -0.001345255 0.006268035 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429265 RMS 0.005753474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008640251 RMS 0.004070336 Search for a local minimum. Step number 6 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.41D+00 RLast= 6.58D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.38168 R2 0.02354 1.09624 R3 -0.01271 0.12836 0.34900 R4 0.02775 -0.04847 0.11294 1.10957 R5 0.10775 0.02286 -0.01084 0.02721 1.38757 A1 0.02554 -0.01937 -0.01187 -0.01685 0.02495 A2 -0.03404 0.05722 0.08975 0.05661 -0.03425 A3 -0.02934 0.05653 0.08963 0.05627 -0.02960 A4 0.02625 -0.02452 -0.00038 -0.02149 0.02554 D1 -0.00094 -0.00225 0.00315 -0.00216 -0.00098 D2 -0.00192 0.00117 -0.00737 0.00083 -0.00187 D3 0.00545 0.00953 -0.01834 0.00901 0.00581 A1 A2 A3 A4 D1 A1 0.23287 A2 0.03256 0.30337 A3 0.03380 0.05079 0.29867 A4 -0.01813 0.03215 0.03344 0.23050 D1 -0.00079 -0.00014 -0.00019 -0.00091 0.04196 D2 -0.00114 0.00264 0.00248 -0.00100 0.00012 D3 0.00170 0.00093 0.00101 0.00221 0.00007 D2 D3 D2 0.03230 D3 -0.00042 0.04163 Eigenvalues --- 0.03171 0.03977 0.04197 0.15882 0.24559 Eigenvalues --- 0.25024 0.26222 0.42704 1.11722 1.15178 Eigenvalues --- 1.27684 1.50215 RFO step: Lambda=-2.03815108D-04. Quartic linear search produced a step of 0.75401. Iteration 1 RMS(Cart)= 0.02160214 RMS(Int)= 0.00164433 Iteration 2 RMS(Cart)= 0.00038624 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 4 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 2.15027 0.00609 0.00007 0.00484 0.00491 2.15518 R2 2.36390 -0.00409 -0.00869 -0.00074 -0.00942 2.35448 R3 2.69609 0.00864 0.03614 0.00182 0.03796 2.73405 R4 2.36225 -0.00346 -0.00765 -0.00054 -0.00819 2.35406 R5 2.15032 0.00624 -0.00025 0.00516 0.00491 2.15523 A1 3.01279 -0.00285 0.00229 -0.01501 -0.01272 3.00007 A2 1.91213 -0.00020 -0.01418 0.00942 -0.00476 1.90737 A3 1.91132 -0.00016 -0.01289 0.00823 -0.00467 1.90666 A4 3.02336 -0.00327 -0.00056 -0.01643 -0.01699 3.00637 D1 3.09103 -0.00003 -0.00506 -0.00205 -0.00711 3.08392 D2 3.05426 0.00043 0.01395 0.01694 0.03089 3.08515 D3 2.84932 0.00054 0.02073 0.02208 0.04280 2.89213 Item Value Threshold Converged? Maximum Force 0.008640 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.033533 0.001800 NO RMS Displacement 0.021374 0.001200 NO Predicted change in Energy=-2.666789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.277427 -0.116383 0.112444 2 7 0 0.353729 -0.004850 1.055776 3 7 0 1.176756 0.154171 1.977566 4 7 0 0.501950 0.015536 3.249822 5 7 0 1.336731 0.109258 4.169695 6 7 0 1.980057 0.212786 5.105721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140470 0.000000 3 N 2.380447 1.245937 0.000000 4 N 3.235424 2.199141 1.446796 0.000000 5 N 4.372380 3.267385 2.198418 1.245716 0.000000 6 N 5.489754 4.369710 3.230183 2.380771 1.140496 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.741479 0.152323 -0.017403 2 7 0 1.629980 -0.102742 -0.003888 3 7 0 0.467187 -0.549503 0.022104 4 7 0 -0.468644 0.553869 0.025525 5 7 0 -1.630663 0.106777 -0.014852 6 7 0 -2.739339 -0.160725 -0.011486 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9555039 1.7371883 1.6822944 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9547296829 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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= 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) = -328.324547047 A.U. after 15 cycles Convg = 0.5768D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000067229 -0.000124158 -0.000792126 2 7 -0.001400103 0.000048562 0.000186864 3 7 0.001659739 -0.000069463 0.000503230 4 7 -0.001780088 -0.001653110 -0.000285076 5 7 0.001598903 0.003621033 -0.000695514 6 7 -0.000145681 -0.001822864 0.001082622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621033 RMS 0.001339750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001394907 RMS 0.000786161 Search for a local minimum. Step number 7 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 1.18D+00 RLast= 7.05D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.32083 R2 0.01302 1.12705 R3 0.00779 0.10004 0.33945 R4 0.01505 -0.01936 0.08513 1.13694 R5 0.04438 0.01231 0.01063 0.01436 1.32162 A1 0.04723 -0.02124 -0.00485 -0.01739 0.04740 A2 -0.03698 0.05075 0.10243 0.05085 -0.03785 A3 -0.03262 0.05000 0.10192 0.05048 -0.03361 A4 0.04950 -0.02654 0.00858 -0.02201 0.04958 D1 -0.00115 -0.00230 0.00384 -0.00218 -0.00121 D2 -0.00541 0.00319 -0.01276 0.00249 -0.00544 D3 -0.00049 0.01746 -0.03403 0.01597 -0.00011 A1 A2 A3 A4 D1 A1 0.22388 A2 0.03253 0.30427 A3 0.03394 0.05226 0.30081 A4 -0.02814 0.03185 0.03334 0.21931 D1 -0.00088 -0.00024 -0.00028 -0.00103 0.04195 D2 0.00064 0.00301 0.00283 0.00108 0.00019 D3 0.00465 0.00085 0.00075 0.00576 0.00021 D2 D3 D2 0.03187 D3 -0.00111 0.04105 Eigenvalues --- 0.02882 0.03659 0.04198 0.13777 0.23282 Eigenvalues --- 0.25028 0.25366 0.46560 1.14986 1.15563 Eigenvalues --- 1.27685 1.37918 RFO step: Lambda=-2.30511078D-05. Quartic linear search produced a step of 0.10656. Iteration 1 RMS(Cart)= 0.00543800 RMS(Int)= 0.00027420 Iteration 2 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15518 0.00063 0.00052 0.00036 0.00088 2.15606 R2 2.35448 0.00134 -0.00100 0.00139 0.00039 2.35487 R3 2.73405 0.00023 0.00405 -0.00104 0.00300 2.73705 R4 2.35406 0.00139 -0.00087 0.00142 0.00055 2.35461 R5 2.15523 0.00064 0.00052 0.00036 0.00088 2.15611 A1 3.00007 -0.00101 -0.00136 -0.00449 -0.00584 2.99423 A2 1.90737 -0.00031 -0.00051 -0.00017 -0.00068 1.90669 A3 1.90666 -0.00029 -0.00050 -0.00007 -0.00056 1.90609 A4 3.00637 -0.00113 -0.00181 -0.00486 -0.00667 2.99970 D1 3.08392 0.00005 -0.00076 0.00130 0.00054 3.08446 D2 3.08515 0.00013 0.00329 0.00398 0.00728 3.09243 D3 2.89213 0.00057 0.00456 0.01380 0.01837 2.91049 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.007448 0.001800 NO RMS Displacement 0.005403 0.001200 NO Predicted change in Energy=-1.381612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.277647 -0.112492 0.110015 2 7 0 0.351113 -0.005275 1.056010 3 7 0 1.177059 0.150230 1.976066 4 7 0 0.503462 0.011723 3.250783 5 7 0 1.339677 0.110326 4.169234 6 7 0 1.978133 0.216005 5.108915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140938 0.000000 3 N 2.380617 1.246143 0.000000 4 N 3.238824 2.200120 1.448385 0.000000 5 N 4.375230 3.268453 2.199550 1.246005 0.000000 6 N 5.494129 4.372894 3.234314 2.380975 1.140963 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.743616 0.151236 -0.013582 2 7 0 1.630733 -0.100036 -0.003835 3 7 0 0.468720 -0.549607 0.018181 4 7 0 -0.469947 0.553439 0.021488 5 7 0 -1.631355 0.103575 -0.014336 6 7 0 -2.741767 -0.158608 -0.007917 --------------------------------------------------------------------- Rotational constants (GHZ): 53.2006239 1.7345293 1.6799600 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.8619414784 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324568908 A.U. after 13 cycles Convg = 0.3540D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000400070 -0.000126003 0.000233078 2 7 -0.001413418 0.000135056 -0.000961516 3 7 0.000976051 -0.000218093 0.001142019 4 7 -0.001006540 -0.001483357 -0.000895595 5 7 0.001486063 0.003540995 0.000471194 6 7 -0.000442226 -0.001848599 0.000010820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540995 RMS 0.001248840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001208272 RMS 0.000583853 Search for a local minimum. Step number 8 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 1.58D+00 RLast= 2.19D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.40402 R2 -0.02802 1.08496 R3 0.07732 0.08326 0.36571 R4 -0.01926 -0.06504 0.07247 1.08817 R5 0.12879 -0.02933 0.08178 -0.02045 1.40730 A1 0.01279 0.02336 -0.03076 0.02499 0.01235 A2 -0.03492 0.06191 0.09759 0.06208 -0.03565 A3 -0.02910 0.05997 0.09830 0.06068 -0.02997 A4 0.01632 0.02266 -0.01637 0.02513 0.01581 D1 -0.00287 -0.00412 0.00152 -0.00420 -0.00295 D2 -0.00520 -0.00296 -0.00957 -0.00363 -0.00525 D3 -0.01914 -0.00381 -0.04243 -0.00694 -0.01908 A1 A2 A3 A4 D1 A1 0.22239 A2 0.02689 0.30084 A3 0.02777 0.04886 0.29752 A4 -0.03283 0.02518 0.02619 0.21098 D1 0.00140 0.00040 0.00034 0.00145 0.04190 D2 0.00286 0.00385 0.00364 0.00380 -0.00011 D3 0.02607 0.00657 0.00601 0.02943 -0.00067 D2 D3 D2 0.03134 D3 -0.00409 0.03046 Eigenvalues --- 0.01434 0.03322 0.04182 0.12993 0.24606 Eigenvalues --- 0.25030 0.27248 0.44773 1.06899 1.15155 Eigenvalues --- 1.27687 1.55230 RFO step: Lambda=-1.59247635D-05. Quartic linear search produced a step of 1.17890. Iteration 1 RMS(Cart)= 0.00715456 RMS(Int)= 0.00077170 Iteration 2 RMS(Cart)= 0.00017847 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15606 -0.00040 0.00104 -0.00074 0.00030 2.15636 R2 2.35487 0.00121 0.00046 0.00127 0.00173 2.35660 R3 2.73705 -0.00040 0.00354 -0.00078 0.00276 2.73981 R4 2.35461 0.00119 0.00064 0.00124 0.00188 2.35649 R5 2.15611 -0.00041 0.00104 -0.00076 0.00028 2.15639 A1 2.99423 -0.00035 -0.00689 -0.00062 -0.00751 2.98672 A2 1.90669 -0.00019 -0.00080 -0.00077 -0.00157 1.90512 A3 1.90609 -0.00019 -0.00066 -0.00077 -0.00144 1.90466 A4 2.99970 -0.00045 -0.00786 -0.00119 -0.00905 2.99065 D1 3.08446 0.00006 0.00064 0.00248 0.00312 3.08758 D2 3.09243 0.00007 0.00858 0.00239 0.01096 3.10339 D3 2.91049 0.00056 0.02165 0.01892 0.04057 2.95106 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.010142 0.001800 NO RMS Displacement 0.007055 0.001200 NO Predicted change in Energy=-1.709105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.277957 -0.107585 0.107375 2 7 0 0.347528 -0.005732 1.056322 3 7 0 1.177815 0.145118 1.974487 4 7 0 0.505425 0.006356 3.251470 5 7 0 1.343774 0.112948 4.168433 6 7 0 1.975210 0.219412 5.112936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.141098 0.000000 3 N 2.381016 1.247061 0.000000 4 N 3.242222 2.200853 1.449845 0.000000 5 N 4.378451 3.269836 2.200449 1.247001 0.000000 6 N 5.499030 4.376775 3.239015 2.381327 1.141110 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.745933 0.149939 -0.008752 2 7 0 1.631762 -0.096434 -0.003639 3 7 0 0.470214 -0.549964 0.013033 4 7 0 -0.471072 0.552770 0.015828 5 7 0 -1.632219 0.098956 -0.012499 6 7 0 -2.744618 -0.155266 -0.003971 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5168031 1.7314980 1.6773387 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7564845899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324591709 A.U. after 13 cycles Convg = 0.4664D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000309149 -0.000211281 0.000779120 2 7 -0.000451335 0.000408432 -0.001258648 3 7 -0.000324617 -0.000456242 0.001206615 4 7 0.000395522 -0.001095678 -0.001002358 5 7 0.000341066 0.002979310 0.000889119 6 7 -0.000269785 -0.001624542 -0.000613848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979310 RMS 0.001046289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000881525 RMS 0.000506383 Search for a local minimum. Step number 9 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Trust test= 1.33D+00 RLast= 4.40D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.40944 R2 0.02543 1.05023 R3 0.04276 0.14047 0.34187 R4 0.03281 -0.09553 0.12696 1.06174 R5 0.13491 0.02493 0.04669 0.03241 1.41416 A1 -0.01427 0.00124 -0.04533 0.00140 -0.01531 A2 -0.06091 0.06206 0.08130 0.06043 -0.06207 A3 -0.05578 0.06061 0.08065 0.05945 -0.05711 A4 -0.00985 0.00323 -0.03146 0.00428 -0.01093 D1 -0.00294 -0.00745 0.00192 -0.00753 -0.00303 D2 -0.00406 -0.00214 -0.00771 -0.00272 -0.00412 D3 -0.01499 -0.02438 -0.03141 -0.02700 -0.01499 A1 A2 A3 A4 D1 A1 0.25602 A2 0.04514 0.30668 A3 0.04630 0.05443 0.30285 A4 -0.00085 0.04255 0.04384 0.24114 D1 0.00325 0.00133 0.00130 0.00341 0.04184 D2 0.00098 0.00328 0.00305 0.00212 -0.00030 D3 0.03250 0.01272 0.01228 0.03694 -0.00147 D2 D3 D2 0.03142 D3 -0.00505 0.02279 Eigenvalues --- 0.00829 0.03263 0.04171 0.13558 0.24805 Eigenvalues --- 0.25033 0.33035 0.39407 1.04321 1.15156 Eigenvalues --- 1.27688 1.56751 RFO step: Lambda=-1.26404606D-05. Quartic linear search produced a step of 0.49503. Iteration 1 RMS(Cart)= 0.00349984 RMS(Int)= 0.00032008 Iteration 2 RMS(Cart)= 0.00008644 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15636 -0.00080 0.00015 -0.00042 -0.00027 2.15609 R2 2.35660 0.00042 0.00086 0.00082 0.00168 2.35828 R3 2.73981 -0.00088 0.00137 -0.00207 -0.00070 2.73911 R4 2.35649 0.00037 0.00093 0.00076 0.00170 2.35819 R5 2.15639 -0.00081 0.00014 -0.00042 -0.00028 2.15610 A1 2.98672 0.00049 -0.00372 0.00083 -0.00289 2.98383 A2 1.90512 0.00013 -0.00078 0.00006 -0.00072 1.90440 A3 1.90466 0.00013 -0.00071 0.00012 -0.00059 1.90406 A4 2.99065 0.00040 -0.00448 0.00033 -0.00415 2.98650 D1 3.08758 0.00008 0.00154 0.00293 0.00447 3.09205 D2 3.10339 0.00000 0.00543 0.00111 0.00654 3.10994 D3 2.95106 0.00050 0.02008 0.01751 0.03760 2.98866 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-9.293350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.278272 -0.105663 0.106448 2 7 0 0.345801 -0.005786 1.056359 3 7 0 1.178219 0.142831 1.974164 4 7 0 0.506678 0.003618 3.251124 5 7 0 1.345786 0.115520 4.167981 6 7 0 1.973583 0.219997 5.114948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140953 0.000000 3 N 2.381487 1.247947 0.000000 4 N 3.243004 2.200673 1.449473 0.000000 5 N 4.379788 3.270608 2.200377 1.247899 0.000000 6 N 5.501089 4.378675 3.240846 2.381695 1.140960 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.746818 0.149539 -0.006823 2 7 0 1.632350 -0.094845 -0.003385 3 7 0 0.470477 -0.550066 0.010714 4 7 0 -0.471060 0.551967 0.012898 5 7 0 -1.632648 0.096526 -0.010331 6 7 0 -2.745937 -0.153121 -0.003072 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7209732 1.7302170 1.6763008 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7202454319 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324605666 A.U. after 12 cycles Convg = 0.4731D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053588 -0.000265994 0.000640925 2 7 0.000523986 0.000597466 -0.000629087 3 7 -0.001079503 -0.000557708 0.000480614 4 7 0.001176574 -0.000773801 -0.000359742 5 7 -0.000707831 0.002290657 0.000405260 6 7 0.000033185 -0.001290620 -0.000537971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290657 RMS 0.000856353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000788733 RMS 0.000498180 Search for a local minimum. Step number 10 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Trust test= 1.50D+00 RLast= 3.88D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.33154 R2 0.04735 1.15529 R3 0.00647 0.14911 0.31482 R4 0.04961 0.00876 0.13337 1.16498 R5 0.05564 0.04767 0.00977 0.04991 1.33353 A1 0.02037 -0.07530 -0.01883 -0.07152 0.01969 A2 -0.05654 0.02144 0.09266 0.02111 -0.05787 A3 -0.05287 0.01852 0.09230 0.01865 -0.05447 A4 0.02265 -0.06992 -0.00925 -0.06549 0.02194 D1 -0.00008 -0.01203 0.00531 -0.01184 -0.00015 D2 -0.00607 0.00061 -0.00803 -0.00011 -0.00620 D3 0.00218 -0.03707 -0.01028 -0.03829 0.00233 A1 A2 A3 A4 D1 A1 0.27592 A2 0.06376 0.32181 A3 0.06620 0.07018 0.31927 A4 0.01962 0.06061 0.06315 0.26197 D1 0.00326 0.00191 0.00192 0.00364 0.04164 D2 0.00036 0.00300 0.00272 0.00153 -0.00034 D3 0.02377 0.01216 0.01184 0.02981 -0.00307 D2 D3 D2 0.03140 D3 -0.00508 0.01234 Eigenvalues --- 0.00445 0.03190 0.04156 0.13841 0.24488 Eigenvalues --- 0.25037 0.26246 0.51808 1.15152 1.20561 Eigenvalues --- 1.27689 1.43838 RFO step: Lambda=-1.08203932D-05. Quartic linear search produced a step of 1.02932. Iteration 1 RMS(Cart)= 0.00354088 RMS(Int)= 0.00030729 Iteration 2 RMS(Cart)= 0.00012509 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15609 -0.00054 -0.00028 -0.00023 -0.00051 2.15558 R2 2.35828 -0.00043 0.00172 -0.00024 0.00148 2.35976 R3 2.73911 -0.00069 -0.00072 -0.00084 -0.00157 2.73754 R4 2.35819 -0.00046 0.00175 -0.00025 0.00150 2.35969 R5 2.15610 -0.00055 -0.00029 -0.00022 -0.00052 2.15559 A1 2.98383 0.00079 -0.00298 0.00213 -0.00084 2.98298 A2 1.90440 0.00031 -0.00074 0.00032 -0.00042 1.90397 A3 1.90406 0.00032 -0.00061 0.00038 -0.00023 1.90383 A4 2.98650 0.00071 -0.00427 0.00165 -0.00262 2.98389 D1 3.09205 0.00008 0.00460 0.00282 0.00742 3.09947 D2 3.10994 -0.00001 0.00673 0.00133 0.00806 3.11800 D3 2.98866 0.00041 0.03870 0.01593 0.05462 3.04328 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.007152 0.001800 NO RMS Displacement 0.003494 0.001200 NO Predicted change in Energy=-1.059062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.278993 -0.104154 0.106321 2 7 0 0.344849 -0.005501 1.056190 3 7 0 1.178817 0.140637 1.974052 4 7 0 0.508039 0.000564 3.250379 5 7 0 1.346954 0.119305 4.167633 6 7 0 1.972131 0.219666 5.116447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140685 0.000000 3 N 2.381922 1.248731 0.000000 4 N 3.242760 2.200258 1.448645 0.000000 5 N 4.380399 3.271218 2.200118 1.248692 0.000000 6 N 5.502162 4.380004 3.241950 2.381970 1.140687 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 2.747126 0.149815 -0.005211 2 7 0 1.632833 -0.094130 -0.002943 3 7 0 0.470458 -0.550294 0.008434 4 7 0 -0.470689 0.550984 0.009654 5 7 0 -1.632926 0.094733 -0.006815 6 7 0 -2.746801 -0.151108 -0.003119 --------------------------------------------------------------------- Rotational constants (GHZ): 53.8845425 1.7295244 1.6757784 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7082327353 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324620439 A.U. after 13 cycles Convg = 0.3273D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000268514 -0.000308646 0.000213585 2 7 0.001439647 0.000741788 0.000334961 3 7 -0.001591529 -0.000582576 -0.000405278 4 7 0.001694204 -0.000361705 0.000415423 5 7 -0.001669863 0.001270684 -0.000376679 6 7 0.000396055 -0.000759545 -0.000182012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694204 RMS 0.000896605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001236120 RMS 0.000646620 Search for a local minimum. Step number 11 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Trust test= 1.39D+00 RLast= 5.58D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.33895 R2 -0.04426 1.30193 R3 0.01298 0.10583 0.30466 R4 -0.03929 0.14711 0.09101 1.29539 R5 0.06282 -0.04546 0.01664 -0.04049 1.34048 A1 0.07054 -0.09600 0.00698 -0.08909 0.07095 A2 -0.01672 0.01241 0.09822 0.01384 -0.01673 A3 -0.01169 0.00711 0.09859 0.00917 -0.01198 A4 0.07146 -0.09533 0.01471 -0.08781 0.07182 D1 0.00392 -0.01334 0.00756 -0.01291 0.00393 D2 -0.00652 -0.00123 -0.00821 -0.00193 -0.00667 D3 0.01063 -0.02638 -0.00064 -0.02724 0.01089 A1 A2 A3 A4 D1 A1 0.25052 A2 0.04514 0.30324 A3 0.04784 0.05160 0.30077 A4 -0.00161 0.04446 0.04725 0.24500 D1 0.00103 0.00060 0.00064 0.00173 0.04141 D2 0.00174 0.00382 0.00357 0.00285 -0.00025 D3 0.00929 0.00446 0.00407 0.01604 -0.00443 D2 D3 D2 0.03132 D3 -0.00489 0.00666 Eigenvalues --- 0.00317 0.03150 0.04148 0.14264 0.20922 Eigenvalues --- 0.25021 0.25041 0.49440 1.15156 1.27690 Eigenvalues --- 1.34646 1.56240 RFO step: Lambda=-9.53718474D-06. Quartic linear search produced a step of 0.70920. Iteration 1 RMS(Cart)= 0.00269196 RMS(Int)= 0.00006382 Iteration 2 RMS(Cart)= 0.00008672 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15558 0.00000 -0.00036 -0.00007 -0.00043 2.15515 R2 2.35976 -0.00124 0.00105 -0.00070 0.00035 2.36011 R3 2.73754 -0.00034 -0.00111 -0.00058 -0.00169 2.73585 R4 2.35969 -0.00122 0.00106 -0.00069 0.00037 2.36006 R5 2.15559 0.00000 -0.00037 -0.00006 -0.00043 2.15516 A1 2.98298 0.00086 -0.00060 0.00244 0.00184 2.98483 A2 1.90397 0.00043 -0.00030 0.00089 0.00059 1.90456 A3 1.90383 0.00044 -0.00016 0.00091 0.00074 1.90457 A4 2.98389 0.00084 -0.00186 0.00235 0.00050 2.98438 D1 3.09947 0.00008 0.00526 0.00244 0.00770 3.10717 D2 3.11800 0.00000 0.00572 0.00106 0.00678 3.12477 D3 3.04328 0.00027 0.03874 0.00993 0.04867 3.09195 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.006205 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-8.033515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.279862 -0.103334 0.106870 2 7 0 0.345148 -0.004942 1.055725 3 7 0 1.179180 0.139026 1.974124 4 7 0 0.509100 -0.001838 3.249712 5 7 0 1.346599 0.122588 4.167774 6 7 0 1.971631 0.219017 5.116818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140458 0.000000 3 N 2.382054 1.248917 0.000000 4 N 3.241947 2.200107 1.447749 0.000000 5 N 4.380338 3.271699 2.200091 1.248889 0.000000 6 N 5.502064 4.380420 3.242052 2.381986 1.140459 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 -2.746889 -0.150615 -0.004238 2 7 0 -1.633129 0.094700 -0.002457 3 7 0 -0.470329 0.550337 0.006768 4 7 0 0.470320 -0.550188 0.007109 5 7 0 1.633090 -0.094583 -0.003515 6 7 0 2.746937 0.150349 -0.003667 --------------------------------------------------------------------- Rotational constants (GHZ): 53.9528766 1.7294934 1.6757981 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7225045328 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324631936 A.U. after 16 cycles Convg = 0.5126D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000459014 -0.000310948 -0.000258525 2 7 0.001713943 0.000743427 0.001147430 3 7 -0.001451065 -0.000486944 -0.000917203 4 7 0.001534356 -0.000077196 0.000857779 5 7 -0.001925604 0.000420256 -0.001076317 6 7 0.000587384 -0.000288596 0.000246836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925604 RMS 0.000971634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001541655 RMS 0.000714487 Search for a local minimum. Step number 12 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 Trust test= 1.43D+00 RLast= 4.98D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.43012 R2 -0.13972 1.28432 R3 0.02755 0.09003 0.30075 R4 -0.12853 0.12567 0.07587 1.27049 R5 0.15570 -0.14283 0.03191 -0.13150 1.43510 A1 0.06862 -0.02157 0.00945 -0.01632 0.06904 A2 -0.02206 0.06150 0.09621 0.06143 -0.02178 A3 -0.01558 0.05626 0.09611 0.05689 -0.01558 A4 0.07626 -0.03112 0.01978 -0.02477 0.07672 D1 0.00589 -0.00971 0.00856 -0.00926 0.00595 D2 -0.00347 -0.00537 -0.00698 -0.00583 -0.00357 D3 0.00340 -0.00149 0.00076 -0.00305 0.00352 A1 A2 A3 A4 D1 A1 0.20608 A2 0.02118 0.29152 A3 0.02304 0.03893 0.28724 A4 -0.04521 0.02042 0.02238 0.20329 D1 -0.00259 -0.00133 -0.00134 -0.00168 0.04112 D2 0.00193 0.00370 0.00349 0.00334 -0.00018 D3 -0.00118 0.00012 -0.00039 0.00448 -0.00565 D2 D3 D2 0.03141 D3 -0.00528 0.00466 Eigenvalues --- 0.00270 0.03162 0.04132 0.12916 0.18297 Eigenvalues --- 0.25035 0.25047 0.42938 1.15156 1.23652 Eigenvalues --- 1.27691 1.80314 RFO step: Lambda=-7.20963793D-06. Quartic linear search produced a step of 0.84098. Iteration 1 RMS(Cart)= 0.00277585 RMS(Int)= 0.00007502 Iteration 2 RMS(Cart)= 0.00010999 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15515 0.00049 -0.00036 0.00014 -0.00022 2.15493 R2 2.36011 -0.00154 0.00029 -0.00121 -0.00092 2.35919 R3 2.73585 -0.00007 -0.00142 0.00071 -0.00072 2.73513 R4 2.36006 -0.00149 0.00031 -0.00118 -0.00087 2.35919 R5 2.15516 0.00050 -0.00036 0.00014 -0.00022 2.15493 A1 2.98483 0.00062 0.00155 0.00226 0.00381 2.98863 A2 1.90456 0.00026 0.00050 0.00029 0.00079 1.90535 A3 1.90457 0.00027 0.00062 0.00023 0.00085 1.90543 A4 2.98438 0.00069 0.00042 0.00268 0.00310 2.98748 D1 3.10717 0.00007 0.00648 0.00118 0.00765 3.11482 D2 3.12477 0.00003 0.00570 0.00078 0.00647 3.13125 D3 3.09195 0.00012 0.04093 0.00001 0.04094 3.13289 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.004745 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-6.619664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.280880 -0.102408 0.108227 2 7 0 0.346639 -0.004131 1.055294 3 7 0 1.179766 0.137305 1.974248 4 7 0 0.509584 -0.004316 3.249269 5 7 0 1.344805 0.125099 4.168088 6 7 0 1.971881 0.218967 5.115897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140339 0.000000 3 N 2.381802 1.248431 0.000000 4 N 3.240463 2.200018 1.447370 0.000000 5 N 4.379165 3.271471 2.200073 1.248427 0.000000 6 N 5.500452 4.379462 3.240999 2.381694 1.140341 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 -2.745947 -0.151852 -0.003123 2 7 0 -1.632953 0.096379 -0.001930 3 7 0 -0.470082 0.550540 0.004966 4 7 0 0.469953 -0.550011 0.004585 5 7 0 1.632860 -0.095930 -0.000721 6 7 0 2.746169 0.150874 -0.003776 --------------------------------------------------------------------- Rotational constants (GHZ): 53.8669817 1.7304366 1.6765893 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7618063809 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324640825 A.U. after 13 cycles Convg = 0.2480D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000472312 -0.000277522 -0.000613739 2 7 0.001287768 0.000609652 0.001416032 3 7 -0.000841611 -0.000313872 -0.000815846 4 7 0.000899182 0.000083269 0.000741956 5 7 -0.001440735 -0.000169787 -0.001313092 6 7 0.000567708 0.000068260 0.000584688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440735 RMS 0.000818125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172466 RMS 0.000583165 Search for a local minimum. Step number 13 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 Trust test= 1.34D+00 RLast= 4.25D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.47171 R2 -0.08573 1.10420 R3 0.01148 0.10563 0.30396 R4 -0.07509 -0.04822 0.09037 1.10265 R5 0.19829 -0.08799 0.01551 -0.07721 1.47873 A1 0.02000 0.04519 0.00766 0.04758 0.01962 A2 -0.04393 0.08621 0.09701 0.08494 -0.04379 A3 -0.03800 0.08248 0.09605 0.08186 -0.03814 A4 0.03267 0.04116 0.01855 0.04458 0.03236 D1 0.00513 -0.00344 0.00852 -0.00317 0.00520 D2 -0.00110 -0.00372 -0.00682 -0.00413 -0.00117 D3 -0.00498 0.00615 0.00148 0.00438 -0.00493 A1 A2 A3 A4 D1 A1 0.19698 A2 0.02078 0.29459 A3 0.02226 0.04157 0.28948 A4 -0.06068 0.01685 0.01835 0.18237 D1 -0.00567 -0.00257 -0.00264 -0.00484 0.04083 D2 -0.00051 0.00238 0.00215 0.00123 -0.00021 D3 -0.00075 0.00078 0.00028 0.00331 -0.00633 D2 D3 D2 0.03155 D3 -0.00581 0.00497 Eigenvalues --- 0.00264 0.03210 0.04086 0.11291 0.18129 Eigenvalues --- 0.25045 0.25169 0.38605 1.08972 1.15158 Eigenvalues --- 1.27691 1.72583 RFO step: Lambda=-3.24250164D-06. Quartic linear search produced a step of 0.53619. Iteration 1 RMS(Cart)= 0.00190662 RMS(Int)= 0.00003232 Iteration 2 RMS(Cart)= 0.00004658 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 2.15493 0.00079 -0.00012 0.00042 0.00030 2.15523 R2 2.35919 -0.00117 -0.00049 -0.00094 -0.00143 2.35776 R3 2.73513 0.00000 -0.00038 0.00062 0.00024 2.73537 R4 2.35919 -0.00113 -0.00047 -0.00093 -0.00140 2.35779 R5 2.15493 0.00080 -0.00012 0.00042 0.00030 2.15523 A1 2.98863 0.00020 0.00204 0.00053 0.00257 2.99120 A2 1.90535 0.00003 0.00042 0.00008 0.00050 1.90586 A3 1.90543 0.00004 0.00046 0.00002 0.00048 1.90591 A4 2.98748 0.00032 0.00166 0.00125 0.00291 2.99039 D1 3.11482 0.00006 0.00410 -0.00013 0.00398 3.11880 D2 3.13125 0.00004 0.00347 -0.00016 0.00331 3.13456 D3 3.13289 0.00001 0.02195 -0.00930 0.01266 -3.13764 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.003060 0.001800 NO RMS Displacement 0.001950 0.001200 NO Predicted change in Energy=-2.836650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.281407 -0.101577 0.109196 2 7 0 0.347944 -0.003580 1.055267 3 7 0 1.180133 0.136071 1.974312 4 7 0 0.509559 -0.005798 3.249243 5 7 0 1.343186 0.125691 4.168211 6 7 0 1.972380 0.219710 5.114794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140499 0.000000 3 N 2.381436 1.247672 0.000000 4 N 3.239552 2.199921 1.447496 0.000000 5 N 4.377963 3.270725 2.199974 1.247689 0.000000 6 N 5.498981 4.378174 3.239950 2.381382 1.140501 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 -2.745192 -0.152550 -0.002199 2 7 0 -1.632482 0.097675 -0.001617 3 7 0 -0.469951 0.550642 0.003694 4 7 0 0.469847 -0.550276 0.003124 5 7 0 1.632422 -0.097355 0.000148 6 7 0 2.745356 0.151863 -0.003150 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7538634 1.7314185 1.6773959 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7942344899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324644379 A.U. after 12 cycles Convg = 0.3546D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000213193 -0.000213909 -0.000430746 2 7 0.000436676 0.000423638 0.000793218 3 7 -0.000223436 -0.000177784 -0.000289793 4 7 0.000269921 0.000062025 0.000256230 5 7 -0.000536555 -0.000214876 -0.000734505 6 7 0.000266587 0.000120906 0.000405598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793218 RMS 0.000387852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000493645 RMS 0.000271866 Search for a local minimum. Step number 14 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.25D+00 RLast= 1.44D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.38786 R2 0.03546 0.98106 R3 0.00586 0.09839 0.31093 R4 0.04143 -0.16750 0.08310 0.98709 R5 0.11358 0.03418 0.00968 0.04027 1.39320 A1 0.00439 0.04116 0.01384 0.04444 0.00421 A2 -0.03683 0.07497 0.10044 0.07460 -0.03616 A3 -0.03236 0.07186 0.09949 0.07210 -0.03202 A4 0.00667 0.05504 0.02475 0.05874 0.00644 D1 -0.00031 0.00731 0.00838 0.00720 -0.00031 D2 -0.00454 0.00382 -0.00740 0.00312 -0.00466 D3 -0.00198 0.00124 0.00204 -0.00014 -0.00176 A1 A2 A3 A4 D1 A1 0.20908 A2 0.02461 0.29676 A3 0.02650 0.04379 0.29177 A4 -0.05261 0.02012 0.02188 0.18493 D1 -0.00853 -0.00321 -0.00338 -0.00846 0.04036 D2 -0.00263 0.00191 0.00161 -0.00128 -0.00044 D3 0.00084 0.00085 0.00040 0.00512 -0.00666 D2 D3 D2 0.03143 D3 -0.00589 0.00498 Eigenvalues --- 0.00249 0.03198 0.03892 0.12638 0.18151 Eigenvalues --- 0.25047 0.25229 0.37566 0.91572 1.15163 Eigenvalues --- 1.27693 1.51546 RFO step: Lambda=-6.66207056D-07. Quartic linear search produced a step of 0.32453. Iteration 1 RMS(Cart)= 0.00079394 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000153 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 2.15523 0.00049 0.00010 0.00027 0.00037 2.15560 R2 2.35776 -0.00044 -0.00047 -0.00021 -0.00067 2.35709 R3 2.73537 -0.00006 0.00008 -0.00006 0.00001 2.73538 R4 2.35779 -0.00043 -0.00045 -0.00022 -0.00067 2.35712 R5 2.15523 0.00049 0.00010 0.00027 0.00037 2.15560 A1 2.99120 -0.00006 0.00083 -0.00067 0.00017 2.99137 A2 1.90586 -0.00005 0.00016 0.00001 0.00018 1.90603 A3 1.90591 -0.00005 0.00016 -0.00001 0.00015 1.90606 A4 2.99039 0.00002 0.00095 -0.00029 0.00065 2.99104 D1 3.11880 0.00006 0.00129 0.00026 0.00155 3.12035 D2 3.13456 0.00004 0.00108 0.00006 0.00113 3.13569 D3 -3.13764 -0.00003 0.00411 -0.00619 -0.00209 -3.13973 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-5.602467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.281419 -0.101002 0.109263 2 7 0 0.348150 -0.003405 1.055465 3 7 0 1.180138 0.135368 1.974344 4 7 0 0.509609 -0.006411 3.249315 5 7 0 1.342822 0.125522 4.168115 6 7 0 1.972496 0.220445 5.114521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140694 0.000000 3 N 2.381291 1.247317 0.000000 4 N 3.239537 2.199785 1.447503 0.000000 5 N 4.377642 3.270257 2.199817 1.247335 0.000000 6 N 5.498734 4.377732 3.239720 2.381280 1.140695 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 -2.745106 -0.152493 -0.001630 2 7 0 -1.632215 0.097818 -0.001478 3 7 0 -0.469956 0.550515 0.003005 4 7 0 0.469904 -0.550361 0.002510 5 7 0 1.632193 -0.097679 0.000043 6 7 0 2.745180 0.152200 -0.002450 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7447643 1.7316696 1.6776204 Standard basis: 6-31G(d) (6D, 7F) There are 90 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. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.8039014935 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 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) (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-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) = -328.324645068 A.U. after 11 cycles Convg = 0.6514D-09 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009925 -0.000168814 -0.000096432 2 7 -0.000031023 0.000323862 0.000169792 3 7 0.000008577 -0.000129639 -0.000020819 4 7 0.000031657 0.000011697 0.000015785 5 7 -0.000043078 -0.000095116 -0.000150544 6 7 0.000023942 0.000058009 0.000082218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323862 RMS 0.000114392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088929 RMS 0.000055529 Search for a local minimum. Step number 15 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.23D+00 RLast= 3.12D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.34862 R2 0.05010 0.98021 R3 0.02706 0.07749 0.30824 R4 0.06006 -0.17359 0.06266 0.97613 R5 0.07534 0.04758 0.03088 0.05774 1.35599 A1 0.04045 0.01187 0.01203 0.01669 0.04072 A2 -0.02024 0.06900 0.09645 0.06864 -0.01923 A3 -0.01526 0.06467 0.09594 0.06502 -0.01458 A4 0.03080 0.03638 0.02475 0.04187 0.03113 D1 -0.02287 0.03047 0.01048 0.02970 -0.02299 D2 -0.01596 0.01478 -0.00641 0.01384 -0.01613 D3 0.00650 -0.00520 0.00046 -0.00655 0.00670 A1 A2 A3 A4 D1 A1 0.20634 A2 0.01936 0.29653 A3 0.02156 0.04326 0.29099 A4 -0.05113 0.01710 0.01916 0.18816 D1 -0.00797 -0.00114 -0.00146 -0.01132 0.03831 D2 -0.00144 0.00326 0.00290 -0.00187 -0.00183 D3 -0.00054 0.00005 -0.00043 0.00535 -0.00575 D2 D3 D2 0.03053 D3 -0.00525 0.00455 Eigenvalues --- 0.00246 0.02842 0.03440 0.13423 0.18391 Eigenvalues --- 0.24963 0.25052 0.39501 0.86263 1.15172 Eigenvalues --- 1.27693 1.45475 RFO step: Lambda=-1.41130520D-07. Quartic linear search produced a step of 0.29395. Iteration 1 RMS(Cart)= 0.00060881 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15560 0.00009 0.00011 0.00003 0.00014 2.15573 R2 2.35709 -0.00006 -0.00020 0.00003 -0.00017 2.35692 R3 2.73538 -0.00005 0.00000 -0.00017 -0.00017 2.73521 R4 2.35712 -0.00007 -0.00020 0.00002 -0.00018 2.35694 R5 2.15560 0.00009 0.00011 0.00003 0.00013 2.15573 A1 2.99137 -0.00007 0.00005 -0.00038 -0.00033 2.99104 A2 1.90603 -0.00002 0.00005 0.00003 0.00009 1.90612 A3 1.90606 -0.00003 0.00004 0.00003 0.00007 1.90613 A4 2.99104 -0.00004 0.00019 -0.00030 -0.00011 2.99093 D1 3.12035 0.00005 0.00046 0.00121 0.00167 3.12202 D2 3.13569 0.00003 0.00033 0.00066 0.00100 3.13669 D3 -3.13973 -0.00002 -0.00061 -0.00063 -0.00125 -3.14097 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.090856D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1407 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.2473 -DE/DX = -0.0001 ! ! R3 R(3,4) 1.4475 -DE/DX = 0.0 ! ! R4 R(4,5) 1.2473 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.1407 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 171.393 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 109.2077 -DE/DX = 0.0 ! ! A3 A(3,4,5) 109.209 -DE/DX = 0.0 ! ! A4 A(4,5,6) 171.3741 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 178.7832 -DE/DX = 0.0001 ! ! D2 D(2,3,4,5) 179.662 -DE/DX = 0.0 ! ! D3 D(3,4,5,6) -179.893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.281419 -0.101002 0.109263 2 7 0 0.348150 -0.003405 1.055465 3 7 0 1.180138 0.135368 1.974344 4 7 0 0.509609 -0.006411 3.249315 5 7 0 1.342822 0.125522 4.168115 6 7 0 1.972496 0.220445 5.114521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.140694 0.000000 3 N 2.381291 1.247317 0.000000 4 N 3.239537 2.199785 1.447503 0.000000 5 N 4.377642 3.270257 2.199817 1.247335 0.000000 6 N 5.498734 4.377732 3.239720 2.381280 1.140695 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 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 7 0 -2.745106 -0.152493 -0.001630 2 7 0 -1.632215 0.097818 -0.001478 3 7 0 -0.469956 0.550515 0.003005 4 7 0 0.469904 -0.550361 0.002510 5 7 0 1.632193 -0.097679 0.000043 6 7 0 2.745180 0.152200 -0.002450 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7447643 1.7316696 1.6776204 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.53963 -14.53963 -14.44744 -14.44743 -14.44535 Alpha occ. eigenvalues -- -14.44522 -1.18554 -1.16364 -1.05220 -0.96930 Alpha occ. eigenvalues -- -0.69015 -0.56233 -0.55189 -0.52278 -0.51672 Alpha occ. eigenvalues -- -0.48685 -0.47176 -0.42606 -0.35629 -0.32528 Alpha occ. eigenvalues -- -0.24782 Alpha virt. eigenvalues -- -0.09169 -0.05578 -0.03024 0.00974 0.13520 Alpha virt. eigenvalues -- 0.19221 0.21246 0.43918 0.44820 0.48274 Alpha virt. eigenvalues -- 0.54307 0.56715 0.57304 0.60061 0.60316 Alpha virt. eigenvalues -- 0.67082 0.67844 0.68679 0.69328 0.70907 Alpha virt. eigenvalues -- 0.73985 0.75257 0.77339 0.83890 0.88210 Alpha virt. eigenvalues -- 0.89355 0.92565 1.04051 1.08292 1.20783 Alpha virt. eigenvalues -- 1.25716 1.27346 1.33889 1.39780 1.41752 Alpha virt. eigenvalues -- 1.42431 1.43630 1.47535 1.51533 1.53565 Alpha virt. eigenvalues -- 1.60528 1.66642 1.82841 1.84967 1.89760 Alpha virt. eigenvalues -- 1.92190 1.93731 1.98912 2.07249 2.07997 Alpha virt. eigenvalues -- 2.10196 2.30606 2.31917 2.37031 2.59005 Alpha virt. eigenvalues -- 2.59637 2.65015 2.80417 2.87797 2.89405 Alpha virt. eigenvalues -- 2.95635 3.10884 3.11257 3.46489 3.47813 Alpha virt. eigenvalues -- 3.51184 3.75130 4.10886 4.14410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.743003 0.575449 -0.102028 0.002990 -0.000284 -0.000002 2 N 0.575449 5.766966 0.260903 -0.050206 -0.002096 -0.000284 3 N -0.102028 0.260903 7.056994 0.061484 -0.050194 0.002993 4 N 0.002990 -0.050206 0.061484 7.057038 0.260848 -0.102024 5 N -0.000284 -0.002096 -0.050194 0.260848 5.767024 0.575460 6 N -0.000002 -0.000284 0.002993 -0.102024 0.575460 6.742958 Mulliken atomic charges: 1 1 N -0.219127 2 N 0.449267 3 N -0.230152 4 N -0.230130 5 N 0.449241 6 N -0.219100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219127 2 N 0.449267 3 N -0.230152 4 N -0.230130 5 N 0.449241 6 N -0.219100 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 613.2323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= -0.0037 Tot= 0.0037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1997 YY= -32.5847 ZZ= -31.7152 XY= -1.2706 XZ= 0.0051 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3665 YY= 1.2485 ZZ= 2.1180 XY= -1.2706 XZ= 0.0051 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0006 ZZZ= -0.0068 XYY= 0.0007 XXY= 0.0035 XXZ= 0.0391 XZZ= 0.0001 YZZ= 0.0001 YYZ= -0.0088 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.7040 YYYY= -50.5086 ZZZZ= -26.1181 XXXY= -18.2609 XXXZ= 0.0117 YYYX= -0.3915 YYYZ= 0.0001 ZZZX= 0.0066 ZZZY= -0.0003 XXYY= -117.6047 XXZZ= -120.8189 YYZZ= -12.8508 XXYZ= 0.0033 YYXZ= 0.0016 ZZXY= -0.4227 N-N= 1.908039014935D+02 E-N=-1.146830637084D+03 KE= 3.252985869574D+02 Final structure in terms of initial Z-matrix: N N,1,B1 N,2,B2,1,A1 N,2,B3,1,A2,3,D1,0 N,2,B4,1,A3,3,D2,0 N,2,B5,1,A4,3,D3,0 Variables: B1=1.14069359 B2=1.24731692 B3=2.19978503 B4=3.27025698 B5=4.37773247 A1=171.39297892 A2=150.18692872 A3=163.89676796 A4=168.03572393 D1=178.47908302 D2=178.60508078 D3=178.77218228 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 2|| 0,1|N,-0.2814187208,-0.1010021313,0.109262625|N,0.3481500788,-0.003404 844,1.0554654419|N,1.1801383814,0.1353676238,1.9743436518|N,0.50960853 48,-0.0064109448,3.2493150976|N,1.3428219283,0.125521502,4.1681148997| N,1.9724956293,0.2204454542,5.1145212603||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-328.3246451|RMSD=6.514e-010|RMSF=1.144e-004|Thermal=0.|Dipo le=0.0003487,-0.0013969,-0.0000258|PG=C01 [X(N6)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 41 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 07 20:48:43 2009.