Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83670/Gau-17405.inp" -scrdir="/home/scan-user-1/run/83670/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771541.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=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; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ (NH)8 Tight Optimisation 6311G ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.28367 0.82893 -0.49809 N 0.82891 2.28367 -0.49802 N -1.0287 2.20092 0.49815 N 2.20095 1.02868 0.49814 N -2.20096 -1.02871 0.49803 N 2.28368 -0.8289 -0.49808 N -0.8289 -2.28364 -0.49817 N 1.02869 -2.20095 0.49804 H -1.27482 2.72747 1.31188 H 1.02723 2.83005 -1.31174 H -2.83002 1.02727 -1.31182 H 2.72752 1.27478 1.31186 H -2.72756 -1.27486 1.31172 H 2.83005 -1.0272 -1.31181 H 1.27479 -2.72755 1.31175 H -1.0272 -2.82997 -1.31193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1095 estimate D2E/DX2 ! ! R2 R(1,5) 2.1095 estimate D2E/DX2 ! ! R3 R(1,11) 1.0 estimate D2E/DX2 ! ! R4 R(2,3) 2.1095 estimate D2E/DX2 ! ! R5 R(2,4) 2.1095 estimate D2E/DX2 ! ! R6 R(2,10) 1.0 estimate D2E/DX2 ! ! R7 R(3,9) 1.0 estimate D2E/DX2 ! ! R8 R(4,6) 2.1095 estimate D2E/DX2 ! ! R9 R(4,12) 1.0 estimate D2E/DX2 ! ! R10 R(5,7) 2.1095 estimate D2E/DX2 ! ! R11 R(5,13) 1.0 estimate D2E/DX2 ! ! R12 R(6,8) 2.1095 estimate D2E/DX2 ! ! R13 R(6,14) 1.0 estimate D2E/DX2 ! ! R14 R(7,8) 2.1095 estimate D2E/DX2 ! ! R15 R(7,16) 1.0 estimate D2E/DX2 ! ! R16 R(8,15) 1.0 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.0514 estimate D2E/DX2 ! ! A2 A(3,1,11) 125.4743 estimate D2E/DX2 ! ! A3 A(5,1,11) 125.4743 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.0516 estimate D2E/DX2 ! ! A5 A(3,2,10) 125.4742 estimate D2E/DX2 ! ! A6 A(4,2,10) 125.4742 estimate D2E/DX2 ! ! A7 A(1,3,2) 109.0495 estimate D2E/DX2 ! ! A8 A(1,3,9) 125.4753 estimate D2E/DX2 ! ! A9 A(2,3,9) 125.4753 estimate D2E/DX2 ! ! A10 A(2,4,6) 109.0495 estimate D2E/DX2 ! ! A11 A(2,4,12) 125.4753 estimate D2E/DX2 ! ! A12 A(6,4,12) 125.4753 estimate D2E/DX2 ! ! A13 A(1,5,7) 109.0495 estimate D2E/DX2 ! ! A14 A(1,5,13) 125.4753 estimate D2E/DX2 ! ! A15 A(7,5,13) 125.4753 estimate D2E/DX2 ! ! A16 A(4,6,8) 109.0514 estimate D2E/DX2 ! ! A17 A(4,6,14) 125.4743 estimate D2E/DX2 ! ! A18 A(8,6,14) 125.4743 estimate D2E/DX2 ! ! A19 A(5,7,8) 109.0516 estimate D2E/DX2 ! ! A20 A(5,7,16) 125.4742 estimate D2E/DX2 ! ! A21 A(8,7,16) 125.4742 estimate D2E/DX2 ! ! A22 A(6,8,7) 109.0495 estimate D2E/DX2 ! ! A23 A(6,8,15) 125.4752 estimate D2E/DX2 ! ! A24 A(7,8,15) 125.4752 estimate D2E/DX2 ! ! D1 D(5,1,3,2) 97.4904 estimate D2E/DX2 ! ! D2 D(5,1,3,9) -82.5096 estimate D2E/DX2 ! ! D3 D(11,1,3,2) -82.5096 estimate D2E/DX2 ! ! D4 D(11,1,3,9) 97.4904 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -97.4899 estimate D2E/DX2 ! ! D6 D(3,1,5,13) 82.5101 estimate D2E/DX2 ! ! D7 D(11,1,5,7) 82.5101 estimate D2E/DX2 ! ! D8 D(11,1,5,13) -97.4899 estimate D2E/DX2 ! ! D9 D(4,2,3,1) -97.4916 estimate D2E/DX2 ! ! D10 D(4,2,3,9) 82.5084 estimate D2E/DX2 ! ! D11 D(10,2,3,1) 82.5084 estimate D2E/DX2 ! ! D12 D(10,2,3,9) -97.4916 estimate D2E/DX2 ! ! D13 D(3,2,4,6) 97.4903 estimate D2E/DX2 ! ! D14 D(3,2,4,12) -82.5097 estimate D2E/DX2 ! ! D15 D(10,2,4,6) -82.5097 estimate D2E/DX2 ! ! D16 D(10,2,4,12) 97.4903 estimate D2E/DX2 ! ! D17 D(2,4,6,8) -97.4899 estimate D2E/DX2 ! ! D18 D(2,4,6,14) 82.5101 estimate D2E/DX2 ! ! D19 D(12,4,6,8) 82.5101 estimate D2E/DX2 ! ! D20 D(12,4,6,14) -97.4899 estimate D2E/DX2 ! ! D21 D(1,5,7,8) 97.4903 estimate D2E/DX2 ! ! D22 D(1,5,7,16) -82.5097 estimate D2E/DX2 ! ! D23 D(13,5,7,8) -82.5097 estimate D2E/DX2 ! ! D24 D(13,5,7,16) 97.4903 estimate D2E/DX2 ! ! D25 D(4,6,8,7) 97.4904 estimate D2E/DX2 ! ! D26 D(4,6,8,15) -82.5096 estimate D2E/DX2 ! ! D27 D(14,6,8,7) -82.5096 estimate D2E/DX2 ! ! D28 D(14,6,8,15) 97.4904 estimate D2E/DX2 ! ! D29 D(5,7,8,6) -97.4916 estimate D2E/DX2 ! ! D30 D(5,7,8,15) 82.5084 estimate D2E/DX2 ! ! D31 D(16,7,8,6) 82.5084 estimate D2E/DX2 ! ! D32 D(16,7,8,15) -97.4916 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.283667 0.828928 -0.498088 2 7 0 0.828913 2.283670 -0.498016 3 7 0 -1.028698 2.200920 0.498148 4 7 0 2.200946 1.028682 0.498139 5 7 0 -2.200958 -1.028712 0.498026 6 7 0 2.283679 -0.828899 -0.498082 7 7 0 -0.828902 -2.283641 -0.498170 8 7 0 1.028686 -2.200949 0.498043 9 1 0 -1.274820 2.727475 1.311882 10 1 0 1.027229 2.830045 -1.311739 11 1 0 -2.830016 1.027272 -1.311821 12 1 0 2.727525 1.274785 1.311864 13 1 0 -2.727556 -1.274862 1.311724 14 1 0 2.830048 -1.027195 -1.311814 15 1 0 1.274789 -2.727552 1.311752 16 1 0 -1.027199 -2.829969 -1.311929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 3.435757 0.000000 3 N 2.109454 2.109481 0.000000 4 N 4.598274 2.109454 3.435803 0.000000 5 N 2.109481 4.598271 3.435799 4.858974 0.000000 6 N 4.858913 3.435758 4.598273 2.109481 4.598274 7 N 3.435757 4.858876 4.598245 4.598271 2.109453 8 N 4.598273 4.598244 4.858938 3.435798 3.435803 9 H 2.810382 2.810407 1.000000 3.953357 3.953357 10 H 3.953294 1.000000 2.810396 2.810370 5.346630 11 H 1.000000 3.953300 2.810371 5.346638 2.810397 12 H 5.346659 2.810381 3.953362 1.000000 5.500761 13 H 2.810408 5.346661 3.953364 5.500761 1.000000 14 H 5.500675 3.953307 5.346645 2.810397 5.346639 15 H 5.346651 5.346626 5.500712 3.953356 3.953356 16 H 3.953299 5.500628 5.346609 5.346630 2.810369 6 7 8 9 10 6 N 0.000000 7 N 3.435758 0.000000 8 N 2.109453 2.109481 0.000000 9 H 5.346652 5.346627 5.500713 0.000000 10 H 3.953300 5.500628 5.346608 3.491896 0.000000 11 H 5.500675 3.953307 5.346644 3.491868 4.257738 12 H 2.810407 5.346661 3.953363 4.257825 3.491867 13 H 5.346659 2.810380 3.953362 4.257833 6.150710 14 H 1.000000 3.953301 2.810371 6.150713 4.257753 15 H 2.810381 2.810408 1.000000 6.021447 6.150681 16 H 3.953295 1.000000 2.810397 6.150682 6.021332 11 12 13 14 15 11 H 0.000000 12 H 6.150711 0.000000 13 H 3.491892 6.021512 0.000000 14 H 6.021392 3.491892 6.150712 0.000000 15 H 6.150713 4.257832 4.257825 3.491868 0.000000 16 H 4.257753 6.150711 3.491866 4.257739 3.491897 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.276954 0.847192 0.498087 2 7 0 -0.847177 2.276958 0.498015 3 7 0 1.011037 2.209089 -0.498149 4 7 0 -2.209115 1.011021 -0.498140 5 7 0 2.209127 -1.011050 -0.498027 6 7 0 -2.276967 -0.847163 0.498081 7 7 0 0.847166 -2.276929 0.498169 8 7 0 -1.011025 -2.209117 -0.498044 9 1 0 1.252934 2.737598 -1.311884 10 1 0 -1.049863 2.821727 1.311737 11 1 0 2.821698 1.049906 1.311820 12 1 0 -2.737648 1.252898 -1.311865 13 1 0 2.737680 -1.252975 -1.311725 14 1 0 -2.821730 -1.049829 1.311812 15 1 0 -1.252902 -2.737674 -1.311754 16 1 0 1.049832 -2.821650 1.311928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362289 1.2362161 0.6882610 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 310.6036953226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 2.44D-02 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 2 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 9 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -441.569428300 A.U. after 42 cycles NFock= 42 Conv=0.55D-09 -V/T= 2.0062 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.36921 -14.36921 -14.36921 -14.36920 -14.36920 Alpha occ. eigenvalues -- -14.36919 -14.36919 -14.36918 -0.81587 -0.80490 Alpha occ. eigenvalues -- -0.80490 -0.77916 -0.77916 -0.75488 -0.75488 Alpha occ. eigenvalues -- -0.74531 -0.43488 -0.42510 -0.42510 -0.40101 Alpha occ. eigenvalues -- -0.40101 -0.35799 -0.35799 -0.29369 -0.27362 Alpha occ. eigenvalues -- -0.24487 -0.23807 -0.23807 -0.22682 -0.22682 Alpha occ. eigenvalues -- -0.21472 -0.21472 Alpha virt. eigenvalues -- -0.18488 -0.16960 -0.16960 -0.10070 -0.10070 Alpha virt. eigenvalues -- -0.06558 -0.06558 -0.05210 0.05615 0.07912 Alpha virt. eigenvalues -- 0.07912 0.09462 0.10398 0.10398 0.10422 Alpha virt. eigenvalues -- 0.10422 0.37309 0.38178 0.39682 0.39682 Alpha virt. eigenvalues -- 0.40022 0.40022 0.42363 0.42363 0.54429 Alpha virt. eigenvalues -- 0.62174 0.62174 0.63059 0.63059 0.63774 Alpha virt. eigenvalues -- 0.63779 0.63779 0.67617 0.67617 0.69785 Alpha virt. eigenvalues -- 0.70968 0.70968 0.75383 0.75383 0.75483 Alpha virt. eigenvalues -- 0.79008 0.79414 0.79691 0.79691 0.83218 Alpha virt. eigenvalues -- 0.83218 0.84370 0.84370 0.85419 0.85419 Alpha virt. eigenvalues -- 0.86365 0.93690 0.93690 1.03669 1.03669 Alpha virt. eigenvalues -- 1.07861 1.22507 1.31479 1.31479 1.31560 Alpha virt. eigenvalues -- 1.31560 1.31854 1.31854 1.33560 1.36482 Alpha virt. eigenvalues -- 1.36896 1.36896 1.52641 1.52642 1.64566 Alpha virt. eigenvalues -- 1.67609 1.67609 1.81152 1.83657 1.83657 Alpha virt. eigenvalues -- 1.84536 1.84536 1.84631 1.85623 1.85623 Alpha virt. eigenvalues -- 1.91789 1.91789 1.93325 1.96373 2.00277 Alpha virt. eigenvalues -- 2.00277 2.03183 2.03183 2.03703 2.03703 Alpha virt. eigenvalues -- 2.05534 2.07881 2.07882 2.21935 2.21935 Alpha virt. eigenvalues -- 2.28260 2.30425 2.31592 2.36167 2.36167 Alpha virt. eigenvalues -- 2.37088 2.37088 2.37461 2.37461 2.37724 Alpha virt. eigenvalues -- 2.39057 2.39057 2.39459 2.39484 2.39485 Alpha virt. eigenvalues -- 2.40125 2.40309 2.40309 2.41164 2.41165 Alpha virt. eigenvalues -- 2.44867 2.44869 2.48526 2.48526 2.50435 Alpha virt. eigenvalues -- 2.98908 2.99864 2.99864 3.01428 3.01565 Alpha virt. eigenvalues -- 3.01566 3.02910 3.02910 3.62434 3.64101 Alpha virt. eigenvalues -- 3.64101 3.64336 3.65892 3.65893 3.66250 Alpha virt. eigenvalues -- 3.66250 3.71235 3.71235 3.73817 3.74722 Alpha virt. eigenvalues -- 3.74723 3.77117 3.79183 3.79183 4.26044 Alpha virt. eigenvalues -- 4.30820 4.30820 4.35823 4.38979 4.38980 Alpha virt. eigenvalues -- 4.40206 4.40206 35.30345 35.31349 35.31349 Alpha virt. eigenvalues -- 35.33990 35.33990 35.36923 35.36923 35.38122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.701807 -0.010123 0.135387 0.000345 0.135376 -0.000163 2 N -0.010123 6.701805 0.135376 0.135387 0.000345 -0.010123 3 N 0.135387 0.135376 6.701804 -0.010123 -0.010123 0.000345 4 N 0.000345 0.135387 -0.010123 6.701806 -0.000163 0.135376 5 N 0.135376 0.000345 -0.010123 -0.000163 6.701806 0.000345 6 N -0.000163 -0.010123 0.000345 0.135376 0.000345 6.701807 7 N -0.010123 -0.000163 0.000345 0.000345 0.135387 -0.010123 8 N 0.000345 0.000345 -0.000163 -0.010123 -0.010123 0.135387 9 H -0.001394 -0.001394 0.261256 0.001141 0.001141 0.000001 10 H 0.001141 0.261256 -0.001394 -0.001394 0.000001 0.001141 11 H 0.261256 0.001141 -0.001394 0.000001 -0.001394 0.000005 12 H 0.000001 -0.001394 0.001141 0.261256 0.000005 -0.001394 13 H -0.001394 0.000001 0.001141 0.000005 0.261256 0.000001 14 H 0.000005 0.001141 0.000001 -0.001394 0.000001 0.261256 15 H 0.000001 0.000001 0.000005 0.001141 0.001141 -0.001394 16 H 0.001141 0.000005 0.000001 0.000001 -0.001394 0.001141 7 8 9 10 11 12 1 N -0.010123 0.000345 -0.001394 0.001141 0.261256 0.000001 2 N -0.000163 0.000345 -0.001394 0.261256 0.001141 -0.001394 3 N 0.000345 -0.000163 0.261256 -0.001394 -0.001394 0.001141 4 N 0.000345 -0.010123 0.001141 -0.001394 0.000001 0.261256 5 N 0.135387 -0.010123 0.001141 0.000001 -0.001394 0.000005 6 N -0.010123 0.135387 0.000001 0.001141 0.000005 -0.001394 7 N 6.701805 0.135376 0.000001 0.000005 0.001141 0.000001 8 N 0.135376 6.701804 0.000005 0.000001 0.000001 0.001141 9 H 0.000001 0.000005 0.527796 -0.001158 -0.001158 0.000079 10 H 0.000005 0.000001 -0.001158 0.527795 0.000079 -0.001158 11 H 0.001141 0.000001 -0.001158 0.000079 0.527795 -0.000004 12 H 0.000001 0.001141 0.000079 -0.001158 -0.000004 0.527796 13 H -0.001394 0.001141 0.000079 -0.000004 -0.001158 0.000007 14 H 0.001141 -0.001394 -0.000004 0.000079 0.000007 -0.001158 15 H -0.001394 0.261256 0.000007 -0.000004 -0.000004 0.000079 16 H 0.261256 -0.001394 -0.000004 0.000007 0.000079 -0.000004 13 14 15 16 1 N -0.001394 0.000005 0.000001 0.001141 2 N 0.000001 0.001141 0.000001 0.000005 3 N 0.001141 0.000001 0.000005 0.000001 4 N 0.000005 -0.001394 0.001141 0.000001 5 N 0.261256 0.000001 0.001141 -0.001394 6 N 0.000001 0.261256 -0.001394 0.001141 7 N -0.001394 0.001141 -0.001394 0.261256 8 N 0.001141 -0.001394 0.261256 -0.001394 9 H 0.000079 -0.000004 0.000007 -0.000004 10 H -0.000004 0.000079 -0.000004 0.000007 11 H -0.001158 0.000007 -0.000004 0.000079 12 H 0.000007 -0.001158 0.000079 -0.000004 13 H 0.527796 -0.000004 0.000079 -0.001158 14 H -0.000004 0.527795 -0.001158 0.000079 15 H 0.000079 -0.001158 0.527796 -0.001158 16 H -0.001158 0.000079 -0.001158 0.527795 Mulliken charges: 1 1 N -0.213608 2 N -0.213605 3 N -0.213606 4 N -0.213608 5 N -0.213608 6 N -0.213608 7 N -0.213605 8 N -0.213606 9 H 0.213607 10 H 0.213607 11 H 0.213607 12 H 0.213607 13 H 0.213607 14 H 0.213607 15 H 0.213607 16 H 0.213607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 2 N 0.000002 3 N 0.000001 4 N -0.000002 5 N -0.000002 6 N -0.000001 7 N 0.000002 8 N 0.000001 Electronic spatial extent (au): = 1617.7909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7784 YY= -35.7785 ZZ= -35.6712 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0357 YY= -0.0358 ZZ= 0.0715 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0011 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0011 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.9489 YYYY= -862.9442 ZZZZ= -126.5253 XXXY= -0.0037 XXXZ= -0.0067 YYYX= 0.0034 YYYZ= 0.0159 ZZZX= -0.0023 ZZZY= 0.0056 XXYY= -287.6493 XXZZ= -105.9139 YYZZ= -105.9110 XXYZ= 0.0053 YYXZ= -0.0022 ZZXY= 0.0002 N-N= 3.106036953226D+02 E-N=-1.657615171999D+03 KE= 4.388310158878D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.052354826 -0.019004104 0.098983066 2 7 -0.019000450 -0.052357771 0.098982567 3 7 0.023579040 -0.050453987 -0.098986085 4 7 -0.050457005 -0.023576741 -0.098984469 5 7 0.050459409 0.023582410 -0.098981938 6 7 -0.052357174 0.018998289 0.098983019 7 7 0.018997936 0.052352034 0.098986112 8 7 -0.023576575 0.050459870 -0.098983619 9 1 -0.006282733 0.013440532 0.024106787 10 1 0.005062930 0.013946955 -0.024105634 11 1 -0.013946312 0.005063981 -0.024105738 12 1 0.013441324 0.006282309 0.024106371 13 1 -0.013441860 -0.006283765 0.024105684 14 1 0.013946846 -0.005062543 -0.024105694 15 1 0.006282201 -0.013441952 0.024106149 16 1 -0.005062401 -0.013945518 -0.024106576 ------------------------------------------------------------------- Cartesian Forces: Max 0.098986112 RMS 0.047786083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064739566 RMS 0.023821805 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.04111 0.04111 0.06688 0.07100 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.08124 0.08124 Eigenvalues --- 0.09444 0.09444 0.09507 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.47688 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.59345073D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.04981160 RMS(Int)= 0.00016591 Iteration 2 RMS(Cart)= 0.00027913 RMS(Int)= 0.00002279 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98629 -0.06474 0.00000 -0.10427 -0.10427 3.88202 R2 3.98634 -0.06473 0.00000 -0.10426 -0.10426 3.88208 R3 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R4 3.98634 -0.06473 0.00000 -0.10426 -0.10426 3.88208 R5 3.98629 -0.06474 0.00000 -0.10427 -0.10427 3.88202 R6 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R7 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R8 3.98634 -0.06473 0.00000 -0.10426 -0.10426 3.88208 R9 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R10 3.98629 -0.06474 0.00000 -0.10427 -0.10427 3.88202 R11 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R12 3.98629 -0.06474 0.00000 -0.10427 -0.10427 3.88202 R13 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R14 3.98634 -0.06473 0.00000 -0.10426 -0.10426 3.88208 R15 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 R16 1.88973 0.02824 0.00000 0.01647 0.01647 1.90619 A1 1.90331 0.00578 0.00000 0.00843 0.00838 1.91168 A2 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18574 A3 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18574 A4 1.90331 0.00578 0.00000 0.00843 0.00838 1.91169 A5 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18574 A6 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18573 A7 1.90327 0.00577 0.00000 0.00842 0.00837 1.91164 A8 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A9 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A10 1.90327 0.00577 0.00000 0.00842 0.00837 1.91164 A11 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A12 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A13 1.90327 0.00577 0.00000 0.00842 0.00837 1.91164 A14 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A15 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A16 1.90331 0.00578 0.00000 0.00843 0.00838 1.91168 A17 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18574 A18 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18574 A19 1.90331 0.00578 0.00000 0.00843 0.00838 1.91169 A20 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18573 A21 2.18994 -0.00289 0.00000 -0.00421 -0.00420 2.18574 A22 1.90327 0.00577 0.00000 0.00842 0.00837 1.91164 A23 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 A24 2.18996 -0.00289 0.00000 -0.00421 -0.00420 2.18576 D1 1.70153 -0.00711 0.00000 -0.01037 -0.01041 1.69112 D2 -1.44006 -0.00187 0.00000 -0.00231 -0.00233 -1.44239 D3 -1.44006 -0.00187 0.00000 -0.00232 -0.00233 -1.44239 D4 1.70153 0.00336 0.00000 0.00574 0.00575 1.70728 D5 -1.70152 0.00711 0.00000 0.01037 0.01040 -1.69111 D6 1.44007 0.00187 0.00000 0.00231 0.00233 1.44240 D7 1.44007 0.00187 0.00000 0.00232 0.00233 1.44240 D8 -1.70152 -0.00336 0.00000 -0.00574 -0.00575 -1.70727 D9 -1.70155 0.00711 0.00000 0.01037 0.01041 -1.69114 D10 1.44004 0.00187 0.00000 0.00231 0.00233 1.44237 D11 1.44004 0.00187 0.00000 0.00232 0.00233 1.44237 D12 -1.70155 -0.00336 0.00000 -0.00574 -0.00575 -1.70730 D13 1.70153 -0.00711 0.00000 -0.01037 -0.01041 1.69112 D14 -1.44007 -0.00187 0.00000 -0.00232 -0.00233 -1.44239 D15 -1.44007 -0.00187 0.00000 -0.00232 -0.00233 -1.44239 D16 1.70153 0.00336 0.00000 0.00574 0.00575 1.70728 D17 -1.70152 0.00711 0.00000 0.01037 0.01040 -1.69111 D18 1.44007 0.00187 0.00000 0.00232 0.00233 1.44240 D19 1.44007 0.00187 0.00000 0.00231 0.00233 1.44240 D20 -1.70152 -0.00336 0.00000 -0.00574 -0.00575 -1.70727 D21 1.70153 -0.00711 0.00000 -0.01037 -0.01041 1.69112 D22 -1.44007 -0.00187 0.00000 -0.00232 -0.00233 -1.44239 D23 -1.44007 -0.00187 0.00000 -0.00232 -0.00233 -1.44239 D24 1.70153 0.00336 0.00000 0.00574 0.00575 1.70728 D25 1.70153 -0.00711 0.00000 -0.01037 -0.01041 1.69112 D26 -1.44006 -0.00187 0.00000 -0.00231 -0.00233 -1.44239 D27 -1.44006 -0.00187 0.00000 -0.00232 -0.00233 -1.44239 D28 1.70153 0.00336 0.00000 0.00574 0.00575 1.70728 D29 -1.70155 0.00711 0.00000 0.01037 0.01041 -1.69114 D30 1.44004 0.00187 0.00000 0.00231 0.00233 1.44237 D31 1.44004 0.00187 0.00000 0.00232 0.00233 1.44237 D32 -1.70155 -0.00336 0.00000 -0.00574 -0.00575 -1.70730 Item Value Threshold Converged? Maximum Force 0.064740 0.000015 NO RMS Force 0.023822 0.000010 NO Maximum Displacement 0.100377 0.000060 NO RMS Displacement 0.050009 0.000040 NO Predicted change in Energy=-5.541660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.230550 0.809648 -0.479999 2 7 0 0.809634 2.230553 -0.479928 3 7 0 -1.004774 2.149731 0.480058 4 7 0 2.149756 1.004759 0.480050 5 7 0 -2.149768 -1.004788 0.479940 6 7 0 2.230562 -0.809620 -0.479993 7 7 0 -0.809624 -2.230525 -0.480079 8 7 0 1.004763 -2.149759 0.479956 9 1 0 -1.252966 2.680713 1.301011 10 1 0 1.009618 2.781518 -1.300871 11 1 0 -2.781490 1.009660 -1.300953 12 1 0 2.680762 1.252931 1.300993 13 1 0 -2.680793 -1.253008 1.300856 14 1 0 2.781521 -1.009584 -1.300945 15 1 0 1.252935 -2.680789 1.300883 16 1 0 -1.009588 -2.781442 -1.301059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 3.355844 0.000000 3 N 2.054278 2.054309 0.000000 4 N 4.488524 2.054278 3.355894 0.000000 5 N 2.054309 4.488523 3.355890 4.745965 0.000000 6 N 4.745898 3.355844 4.488525 2.054309 4.488524 7 N 3.355843 4.745862 4.488495 4.488523 2.054277 8 N 4.488525 4.488495 4.745930 3.355889 3.355894 9 H 2.761983 2.762012 1.008714 3.880892 3.880892 10 H 3.880823 1.008714 2.761999 2.761969 5.243007 11 H 1.008714 3.880828 2.761970 5.243012 2.762001 12 H 5.243035 2.761982 3.880897 1.008714 5.394946 13 H 2.762012 5.243040 3.880900 5.394946 1.008714 14 H 5.394851 3.880837 5.243022 2.762000 5.243013 15 H 5.243030 5.243003 5.394898 3.880891 3.880891 16 H 3.880827 5.394805 5.242983 5.243007 2.761968 6 7 8 9 10 6 N 0.000000 7 N 3.355845 0.000000 8 N 2.054278 2.054309 0.000000 9 H 5.243030 5.243004 5.394899 0.000000 10 H 3.880827 5.394805 5.242983 3.449527 0.000000 11 H 5.394850 3.880836 5.243021 3.449495 4.184731 12 H 2.762012 5.243040 3.880899 4.184827 3.449493 13 H 5.243035 2.761981 3.880897 4.184835 6.055206 14 H 1.008714 3.880829 2.761970 6.055209 4.184746 15 H 2.761982 2.762012 1.008714 5.918213 6.055174 16 H 3.880824 1.008714 2.762000 6.055174 5.918085 11 12 13 14 15 11 H 0.000000 12 H 6.055204 0.000000 13 H 3.449523 5.918277 0.000000 14 H 5.918144 3.449523 6.055204 0.000000 15 H 6.055208 4.184834 4.184827 3.449494 0.000000 16 H 4.184745 6.055206 3.449492 4.184733 3.449528 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.220633 0.836465 0.479998 2 7 0 -0.836451 2.220636 0.479927 3 7 0 0.978799 2.161682 -0.480059 4 7 0 -2.161706 0.978784 -0.480051 5 7 0 2.161718 -0.978812 -0.479941 6 7 0 -2.220645 -0.836437 0.479992 7 7 0 0.836440 -2.220608 0.480078 8 7 0 -0.978788 -2.161709 -0.479957 9 1 0 1.220576 2.695615 -1.301012 10 1 0 -1.043059 2.769152 1.300870 11 1 0 2.769122 1.043101 1.300952 12 1 0 -2.695664 1.220540 -1.300994 13 1 0 2.695695 -1.220617 -1.300856 14 1 0 -2.769155 -1.043025 1.300944 15 1 0 -1.220544 -2.695690 -1.300884 16 1 0 1.043028 -2.769076 1.301058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953319 1.2953185 0.7205291 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 317.0612970306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 2.46D-02 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002020 Ang= -0.23 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -441.632978692 A.U. after 23 cycles NFock= 23 Conv=0.53D-09 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.049401464 -0.017932806 0.109115359 2 7 -0.017928887 -0.049404463 0.109115062 3 7 0.022250008 -0.047609792 -0.109118566 4 7 -0.047613344 -0.022247403 -0.109116846 5 7 0.047616006 0.022253640 -0.109114478 6 7 -0.049404074 0.017926403 0.109115345 7 7 0.017926096 0.049398153 0.109118411 8 7 -0.022247270 0.047616270 -0.109116206 9 1 -0.002242743 0.004797386 0.017233454 10 1 0.001807928 0.004978585 -0.017232676 11 1 -0.004978277 0.001808855 -0.017232601 12 1 0.004798093 0.002242620 0.017233188 13 1 -0.004798463 -0.002243665 0.017232948 14 1 0.004978646 -0.001807822 -0.017232596 15 1 0.002242375 -0.004798410 0.017233217 16 1 -0.001807557 -0.004977552 -0.017233015 ------------------------------------------------------------------- Cartesian Forces: Max 0.109118566 RMS 0.049989081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076061683 RMS 0.026528045 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.36D-02 DEPred=-5.54D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0597D-01 Trust test= 1.15D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14230 0.00221 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.04015 0.04015 0.06680 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.08192 0.08192 Eigenvalues --- 0.08786 0.09484 0.09484 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.30719 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-2.94678131D-01 EMin=-1.42297705D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.08599250 RMS(Int)= 0.00092553 Iteration 2 RMS(Cart)= 0.00154228 RMS(Int)= 0.00017334 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00017334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88202 -0.07606 0.00000 -0.17602 -0.17602 3.70601 R2 3.88208 -0.07606 0.00000 -0.17601 -0.17601 3.70607 R3 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R4 3.88208 -0.07606 0.00000 -0.17601 -0.17601 3.70607 R5 3.88202 -0.07606 0.00000 -0.17602 -0.17602 3.70601 R6 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R7 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R8 3.88208 -0.07606 0.00000 -0.17601 -0.17601 3.70607 R9 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R10 3.88202 -0.07606 0.00000 -0.17602 -0.17602 3.70600 R11 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R12 3.88202 -0.07606 0.00000 -0.17602 -0.17602 3.70601 R13 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R14 3.88208 -0.07606 0.00000 -0.17601 -0.17601 3.70607 R15 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 R16 1.90619 0.01710 0.00000 -0.00248 -0.00248 1.90371 A1 1.91168 0.00821 0.00000 0.02330 0.02289 1.93457 A2 2.18574 -0.00414 0.00000 -0.01175 -0.01171 2.17403 A3 2.18574 -0.00414 0.00000 -0.01175 -0.01170 2.17404 A4 1.91169 0.00821 0.00000 0.02330 0.02289 1.93457 A5 2.18574 -0.00414 0.00000 -0.01175 -0.01170 2.17403 A6 2.18573 -0.00414 0.00000 -0.01175 -0.01171 2.17403 A7 1.91164 0.00821 0.00000 0.02330 0.02289 1.93453 A8 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A9 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A10 1.91164 0.00821 0.00000 0.02330 0.02289 1.93453 A11 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A12 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A13 1.91164 0.00821 0.00000 0.02330 0.02289 1.93453 A14 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A15 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A16 1.91168 0.00821 0.00000 0.02330 0.02289 1.93457 A17 2.18574 -0.00414 0.00000 -0.01175 -0.01170 2.17404 A18 2.18574 -0.00414 0.00000 -0.01175 -0.01171 2.17403 A19 1.91169 0.00821 0.00000 0.02330 0.02289 1.93457 A20 2.18573 -0.00414 0.00000 -0.01175 -0.01171 2.17403 A21 2.18574 -0.00414 0.00000 -0.01175 -0.01170 2.17403 A22 1.91164 0.00821 0.00000 0.02330 0.02289 1.93453 A23 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 A24 2.18576 -0.00414 0.00000 -0.01175 -0.01170 2.17405 D1 1.69112 -0.01030 0.00000 -0.02924 -0.02951 1.66162 D2 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D3 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D4 1.70728 0.00638 0.00000 0.02304 0.02313 1.73041 D5 -1.69111 0.01030 0.00000 0.02924 0.02950 -1.66161 D6 1.44240 0.00196 0.00000 0.00310 0.00319 1.44559 D7 1.44240 0.00196 0.00000 0.00310 0.00319 1.44559 D8 -1.70727 -0.00638 0.00000 -0.02304 -0.02313 -1.73040 D9 -1.69114 0.01030 0.00000 0.02924 0.02951 -1.66164 D10 1.44237 0.00196 0.00000 0.00310 0.00319 1.44556 D11 1.44237 0.00196 0.00000 0.00310 0.00319 1.44556 D12 -1.70730 -0.00638 0.00000 -0.02304 -0.02313 -1.73043 D13 1.69112 -0.01030 0.00000 -0.02924 -0.02951 1.66162 D14 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D15 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D16 1.70728 0.00638 0.00000 0.02304 0.02313 1.73041 D17 -1.69111 0.01030 0.00000 0.02924 0.02950 -1.66161 D18 1.44240 0.00196 0.00000 0.00310 0.00319 1.44559 D19 1.44240 0.00196 0.00000 0.00310 0.00319 1.44559 D20 -1.70727 -0.00638 0.00000 -0.02304 -0.02313 -1.73040 D21 1.69112 -0.01030 0.00000 -0.02924 -0.02951 1.66161 D22 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D23 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D24 1.70728 0.00638 0.00000 0.02304 0.02313 1.73041 D25 1.69112 -0.01030 0.00000 -0.02924 -0.02951 1.66162 D26 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D27 -1.44239 -0.00196 0.00000 -0.00310 -0.00319 -1.44558 D28 1.70728 0.00638 0.00000 0.02304 0.02313 1.73041 D29 -1.69114 0.01030 0.00000 0.02924 0.02951 -1.66164 D30 1.44237 0.00196 0.00000 0.00310 0.00319 1.44556 D31 1.44237 0.00196 0.00000 0.00310 0.00319 1.44556 D32 -1.70730 -0.00638 0.00000 -0.02304 -0.02313 -1.73043 Item Value Threshold Converged? Maximum Force 0.076062 0.000015 NO RMS Force 0.026528 0.000010 NO Maximum Displacement 0.165659 0.000060 NO RMS Displacement 0.087033 0.000040 NO Predicted change in Energy=-1.301917D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.146487 0.779136 -0.444839 2 7 0 0.779123 2.146491 -0.444771 3 7 0 -0.966909 2.068715 0.444895 4 7 0 2.068737 0.966895 0.444888 5 7 0 -2.068748 -0.966922 0.444782 6 7 0 2.146498 -0.779110 -0.444834 7 7 0 -0.779113 -2.146465 -0.444916 8 7 0 0.966898 -2.068741 0.444797 9 1 0 -1.213480 2.596226 1.266961 10 1 0 0.977802 2.693857 -1.266826 11 1 0 -2.693827 0.977844 -1.266905 12 1 0 2.596273 1.213446 1.266944 13 1 0 -2.596303 -1.213521 1.266811 14 1 0 2.693858 -0.977770 -1.266898 15 1 0 1.213450 -2.596300 1.266837 16 1 0 -0.977773 -2.693783 -1.267007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 3.229374 0.000000 3 N 1.961134 1.961168 0.000000 4 N 4.312190 1.961134 3.229420 0.000000 5 N 1.961170 4.312193 3.229418 4.567103 0.000000 6 N 4.567040 3.229375 4.312195 1.961170 4.312190 7 N 3.229374 4.567010 4.312166 4.312194 1.961133 8 N 4.312195 4.312165 4.567072 3.229417 3.229419 9 H 2.665067 2.665099 1.007401 3.755459 3.755461 10 H 3.755397 1.007401 2.665088 2.665052 5.060866 11 H 1.007401 3.755399 2.665053 5.060867 2.665091 12 H 5.060889 2.665066 3.755464 1.007401 5.214630 13 H 2.665101 5.060898 3.755469 5.214630 1.007401 14 H 5.214541 3.755411 5.060881 2.665091 5.060867 15 H 5.060888 5.060861 5.214587 3.755460 3.755458 16 H 3.755398 5.214500 5.060841 5.060867 2.665051 6 7 8 9 10 6 N 0.000000 7 N 3.229375 0.000000 8 N 1.961134 1.961169 0.000000 9 H 5.060888 5.060861 5.214587 0.000000 10 H 3.755399 5.214500 5.060840 3.351317 0.000000 11 H 5.214541 3.755410 5.060881 3.351278 4.052846 12 H 2.665100 5.060899 3.755467 4.052936 3.351276 13 H 5.060889 2.665065 3.755464 4.052947 5.870362 14 H 1.007401 3.755400 2.665052 5.870364 4.052862 15 H 2.665066 2.665099 1.007401 5.731694 5.870327 16 H 3.755398 1.007401 2.665089 5.870328 5.731574 11 12 13 14 15 11 H 0.000000 12 H 5.870354 0.000000 13 H 3.351314 5.731754 0.000000 14 H 5.731630 3.351314 5.870354 0.000000 15 H 5.870364 4.052945 4.052936 3.351277 0.000000 16 H 4.052861 5.870362 3.351275 4.052848 3.351317 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.131950 0.818077 0.444838 2 7 0 -0.818064 2.131954 0.444770 3 7 0 0.929094 2.085972 -0.444896 4 7 0 -2.085994 0.929080 -0.444889 5 7 0 2.086004 -0.929107 -0.444783 6 7 0 -2.131961 -0.818051 0.444833 7 7 0 0.818054 -2.131928 0.444915 8 7 0 -0.929083 -2.085997 -0.444798 9 1 0 1.166022 2.617884 -1.266962 10 1 0 -1.026674 2.675613 1.266825 11 1 0 2.675582 1.026715 1.266904 12 1 0 -2.617929 1.165988 -1.266945 13 1 0 2.617961 -1.166063 -1.266812 14 1 0 -2.675614 -1.026641 1.266896 15 1 0 -1.165991 -2.617957 -1.266838 16 1 0 1.026643 -2.675539 1.267006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4026928 1.4026801 0.7770634 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 329.0514963690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 2.33D-02 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003077 Ang= -0.35 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -441.759699904 A.U. after 18 cycles NFock= 18 Conv=0.31D-09 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.054817995 -0.019899111 0.129209950 2 7 -0.019894769 -0.054821548 0.129209704 3 7 0.024689207 -0.052827211 -0.129213485 4 7 -0.052831405 -0.024685860 -0.129211500 5 7 0.052834585 0.024693216 -0.129208890 6 7 -0.054821112 0.019891538 0.129209945 7 7 0.019891432 0.054814098 0.129213421 8 7 -0.024685923 0.052834874 -0.129210847 9 1 0.000012362 -0.000027657 0.015802172 10 1 -0.000009201 -0.000027892 -0.015801730 11 1 0.000028102 -0.000008366 -0.015801459 12 1 -0.000026938 -0.000012484 0.015801875 13 1 0.000026595 0.000011538 0.015801891 14 1 -0.000027775 0.000009317 -0.015801468 15 1 -0.000012704 0.000026710 0.015802155 16 1 0.000009548 0.000028837 -0.015801733 ------------------------------------------------------------------- Cartesian Forces: Max 0.129213485 RMS 0.058232265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093664194 RMS 0.032252569 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.27D-01 DEPred=-1.30D-01 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5463D+00 Trust test= 9.73D-01 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10151 0.00225 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00232 0.00232 0.00233 0.00233 Eigenvalues --- 0.00233 0.03801 0.03801 0.06679 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.08380 0.08380 Eigenvalues --- 0.08389 0.09521 0.09521 0.15975 0.15991 Eigenvalues --- 0.15991 0.15991 0.15991 0.15991 0.15995 Eigenvalues --- 0.15995 0.22001 0.22001 0.22001 0.32000 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-3.25418134D-01 EMin=-1.01505539D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.09449960 RMS(Int)= 0.03291452 Iteration 2 RMS(Cart)= 0.05711334 RMS(Int)= 0.00037324 Iteration 3 RMS(Cart)= 0.00004958 RMS(Int)= 0.00037046 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70601 -0.09366 0.00000 -0.29705 -0.29705 3.40896 R2 3.70607 -0.09366 0.00000 -0.29703 -0.29703 3.40904 R3 1.90371 0.01288 0.00000 0.00586 0.00586 1.90957 R4 3.70607 -0.09366 0.00000 -0.29703 -0.29703 3.40904 R5 3.70601 -0.09366 0.00000 -0.29705 -0.29705 3.40896 R6 1.90371 0.01288 0.00000 0.00586 0.00586 1.90957 R7 1.90371 0.01288 0.00000 0.00585 0.00585 1.90957 R8 3.70607 -0.09366 0.00000 -0.29703 -0.29703 3.40904 R9 1.90371 0.01288 0.00000 0.00585 0.00585 1.90957 R10 3.70600 -0.09366 0.00000 -0.29705 -0.29705 3.40896 R11 1.90371 0.01288 0.00000 0.00585 0.00585 1.90957 R12 3.70601 -0.09366 0.00000 -0.29705 -0.29705 3.40896 R13 1.90371 0.01288 0.00000 0.00586 0.00586 1.90957 R14 3.70607 -0.09366 0.00000 -0.29703 -0.29703 3.40904 R15 1.90371 0.01288 0.00000 0.00586 0.00586 1.90957 R16 1.90371 0.01288 0.00000 0.00585 0.00585 1.90957 A1 1.93457 0.01004 0.00000 0.03330 0.03239 1.96696 A2 2.17403 -0.00520 0.00000 -0.01726 -0.01714 2.15689 A3 2.17404 -0.00520 0.00000 -0.01725 -0.01714 2.15690 A4 1.93457 0.01004 0.00000 0.03330 0.03239 1.96696 A5 2.17403 -0.00520 0.00000 -0.01725 -0.01714 2.15690 A6 2.17403 -0.00520 0.00000 -0.01726 -0.01714 2.15689 A7 1.93453 0.01003 0.00000 0.03328 0.03237 1.96690 A8 2.17405 -0.00520 0.00000 -0.01725 -0.01713 2.15692 A9 2.17405 -0.00519 0.00000 -0.01724 -0.01713 2.15692 A10 1.93453 0.01003 0.00000 0.03328 0.03237 1.96690 A11 2.17405 -0.00520 0.00000 -0.01725 -0.01713 2.15692 A12 2.17405 -0.00519 0.00000 -0.01724 -0.01713 2.15692 A13 1.93453 0.01003 0.00000 0.03328 0.03237 1.96690 A14 2.17405 -0.00519 0.00000 -0.01724 -0.01713 2.15692 A15 2.17405 -0.00520 0.00000 -0.01725 -0.01713 2.15692 A16 1.93457 0.01004 0.00000 0.03330 0.03239 1.96696 A17 2.17404 -0.00520 0.00000 -0.01725 -0.01714 2.15690 A18 2.17403 -0.00520 0.00000 -0.01726 -0.01714 2.15689 A19 1.93457 0.01004 0.00000 0.03330 0.03239 1.96696 A20 2.17403 -0.00520 0.00000 -0.01726 -0.01714 2.15689 A21 2.17403 -0.00520 0.00000 -0.01725 -0.01714 2.15690 A22 1.93453 0.01003 0.00000 0.03328 0.03237 1.96690 A23 2.17405 -0.00520 0.00000 -0.01725 -0.01713 2.15692 A24 2.17405 -0.00519 0.00000 -0.01724 -0.01713 2.15692 D1 1.66162 -0.01329 0.00000 -0.04409 -0.04463 1.61699 D2 -1.44558 -0.00206 0.00000 -0.00613 -0.00631 -1.45189 D3 -1.44558 -0.00207 0.00000 -0.00613 -0.00631 -1.45189 D4 1.73041 0.00916 0.00000 0.03183 0.03201 1.76242 D5 -1.66161 0.01329 0.00000 0.04409 0.04463 -1.61698 D6 1.44559 0.00206 0.00000 0.00613 0.00631 1.45189 D7 1.44559 0.00206 0.00000 0.00613 0.00631 1.45190 D8 -1.73040 -0.00916 0.00000 -0.03183 -0.03201 -1.76241 D9 -1.66164 0.01329 0.00000 0.04409 0.04463 -1.61701 D10 1.44556 0.00206 0.00000 0.00613 0.00631 1.45186 D11 1.44556 0.00206 0.00000 0.00613 0.00631 1.45187 D12 -1.73043 -0.00916 0.00000 -0.03183 -0.03201 -1.76244 D13 1.66162 -0.01329 0.00000 -0.04409 -0.04463 1.61698 D14 -1.44558 -0.00207 0.00000 -0.00613 -0.00631 -1.45189 D15 -1.44558 -0.00207 0.00000 -0.00613 -0.00631 -1.45189 D16 1.73041 0.00916 0.00000 0.03183 0.03201 1.76242 D17 -1.66161 0.01329 0.00000 0.04409 0.04463 -1.61698 D18 1.44559 0.00206 0.00000 0.00613 0.00631 1.45190 D19 1.44559 0.00206 0.00000 0.00613 0.00631 1.45189 D20 -1.73040 -0.00916 0.00000 -0.03183 -0.03201 -1.76241 D21 1.66161 -0.01329 0.00000 -0.04409 -0.04463 1.61698 D22 -1.44558 -0.00207 0.00000 -0.00613 -0.00631 -1.45189 D23 -1.44558 -0.00207 0.00000 -0.00613 -0.00631 -1.45189 D24 1.73041 0.00916 0.00000 0.03183 0.03201 1.76242 D25 1.66162 -0.01329 0.00000 -0.04409 -0.04463 1.61699 D26 -1.44558 -0.00206 0.00000 -0.00613 -0.00631 -1.45189 D27 -1.44558 -0.00207 0.00000 -0.00613 -0.00631 -1.45189 D28 1.73041 0.00916 0.00000 0.03183 0.03201 1.76242 D29 -1.66164 0.01329 0.00000 0.04409 0.04463 -1.61701 D30 1.44556 0.00206 0.00000 0.00613 0.00631 1.45186 D31 1.44556 0.00206 0.00000 0.00613 0.00631 1.45187 D32 -1.73043 -0.00916 0.00000 -0.03183 -0.03201 -1.76244 Item Value Threshold Converged? Maximum Force 0.093664 0.000015 NO RMS Force 0.032253 0.000010 NO Maximum Displacement 0.288572 0.000060 NO RMS Displacement 0.150532 0.000040 NO Predicted change in Energy=-2.709961D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.996214 0.724592 -0.391280 2 7 0 0.724580 1.996219 -0.391216 3 7 0 -0.899225 1.923900 0.391336 4 7 0 1.923918 0.899214 0.391331 5 7 0 -1.923927 -0.899238 0.391232 6 7 0 1.996224 -0.724569 -0.391275 7 7 0 -0.724572 -1.996196 -0.391351 8 7 0 0.899216 -1.923923 0.391245 9 1 0 -1.144709 2.449081 1.219003 10 1 0 0.922380 2.541153 -1.218882 11 1 0 -2.541123 0.922421 -1.218957 12 1 0 2.449124 1.144678 1.218988 13 1 0 -2.449153 -1.144751 1.218862 14 1 0 2.541152 -0.922350 -1.218950 15 1 0 1.144680 -2.449152 1.218886 16 1 0 -0.922353 -2.541081 -1.219053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 3.003291 0.000000 3 N 1.803944 1.803985 0.000000 4 N 4.001301 1.803943 3.003352 0.000000 5 N 1.803989 4.001311 3.003352 4.247393 0.000000 6 N 4.247309 3.003293 4.001312 1.803988 4.001301 7 N 3.003292 4.247284 4.001282 4.001311 1.803942 8 N 4.001312 4.001281 4.247368 3.003350 3.003351 9 H 2.508373 2.508412 1.010499 3.536043 3.536047 10 H 3.535960 1.010499 2.508396 2.508352 4.746601 11 H 1.010500 3.535960 2.508352 4.746594 2.508402 12 H 4.746627 2.508372 3.536048 1.010499 4.897586 13 H 2.508417 4.746643 3.536056 4.897586 1.010499 14 H 4.897463 3.535975 4.746615 2.508401 4.746594 15 H 4.746631 4.746603 4.897548 3.536045 3.536043 16 H 3.535960 4.897428 4.746572 4.746602 2.508350 6 7 8 9 10 6 N 0.000000 7 N 3.003292 0.000000 8 N 1.803943 1.803987 0.000000 9 H 4.746631 4.746603 4.897548 0.000000 10 H 3.535960 4.897427 4.746572 3.197596 0.000000 11 H 4.897463 3.535974 4.746615 3.197547 3.823107 12 H 2.508416 4.746643 3.536054 3.823232 3.197546 13 H 4.746626 2.508370 3.536048 3.823245 5.558391 14 H 1.010500 3.535961 2.508352 5.558393 3.823123 15 H 2.508372 2.508413 1.010499 5.406847 5.558352 16 H 3.535961 1.010499 2.508398 5.558352 5.406676 11 12 13 14 15 11 H 0.000000 12 H 5.558375 0.000000 13 H 3.197595 5.406903 0.000000 14 H 5.406727 3.197594 5.558375 0.000000 15 H 5.558393 3.823243 3.823232 3.197546 0.000000 16 H 3.823122 5.558392 3.197544 3.823108 3.197597 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.969418 0.794543 0.391281 2 7 0 -0.794531 1.969423 0.391217 3 7 0 0.830814 1.954417 -0.391336 4 7 0 -1.954435 0.830803 -0.391330 5 7 0 1.954444 -0.830826 -0.391231 6 7 0 -1.969428 -0.794521 0.391276 7 7 0 0.794522 -1.969400 0.391352 8 7 0 -0.830805 -1.954439 -0.391244 9 1 0 1.057624 2.487929 -1.219002 10 1 0 -1.011427 2.507042 1.218883 11 1 0 2.507010 1.011467 1.218957 12 1 0 -2.487971 1.057591 -1.218987 13 1 0 2.488002 -1.057662 -1.218861 14 1 0 -2.507042 -1.011396 1.218950 15 1 0 -1.057593 -2.487999 -1.218885 16 1 0 1.011397 -2.506971 1.219054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6239389 1.6239267 0.8958210 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 352.1579851281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 2.17D-02 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 0.000000 -0.008536 Ang= -0.98 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.020019191 A.U. after 15 cycles NFock= 15 Conv=0.22D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.061677594 -0.022382941 0.138222788 2 7 -0.022378663 -0.061681413 0.138222210 3 7 0.027780384 -0.059448221 -0.138227549 4 7 -0.059452628 -0.027776547 -0.138225670 5 7 0.059456075 0.027784354 -0.138222735 6 7 -0.061680956 0.022374858 0.138222789 7 7 0.022374992 0.061673487 0.138226384 8 7 -0.027776793 0.059456419 -0.138224565 9 1 0.002575735 -0.005512547 0.006886669 10 1 -0.002075064 -0.005718470 -0.006885403 11 1 0.005718411 -0.002074694 -0.006885066 12 1 -0.005512066 -0.002575767 0.006886532 13 1 0.005511926 0.002575378 0.006886828 14 1 -0.005718293 0.002075119 -0.006885103 15 1 -0.002575887 0.005512106 0.006886915 16 1 0.002075232 0.005718879 -0.006885024 ------------------------------------------------------------------- Cartesian Forces: Max 0.138227549 RMS 0.062578073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112901938 RMS 0.038311130 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.60D-01 DEPred=-2.71D-01 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 1.4270D+00 2.5876D+00 Trust test= 9.61D-01 RLast= 8.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06580 0.00229 0.00230 0.00230 0.00235 Eigenvalues --- 0.00235 0.00241 0.00241 0.00243 0.00243 Eigenvalues --- 0.00243 0.03466 0.03466 0.06665 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.07639 0.08659 Eigenvalues --- 0.08659 0.09644 0.09645 0.15898 0.15963 Eigenvalues --- 0.15963 0.15963 0.15964 0.15964 0.15979 Eigenvalues --- 0.15979 0.22005 0.22005 0.22005 0.31052 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-3.58727790D-01 EMin=-6.57985337D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10183108 RMS(Int)= 0.04998724 Iteration 2 RMS(Cart)= 0.08644386 RMS(Int)= 0.00031562 Iteration 3 RMS(Cart)= 0.00007063 RMS(Int)= 0.00030666 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40896 -0.11290 0.00000 -0.34845 -0.34845 3.06051 R2 3.40904 -0.11289 0.00000 -0.34841 -0.34841 3.06063 R3 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R4 3.40904 -0.11289 0.00000 -0.34842 -0.34842 3.06062 R5 3.40896 -0.11290 0.00000 -0.34845 -0.34845 3.06051 R6 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R7 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R8 3.40904 -0.11289 0.00000 -0.34841 -0.34841 3.06063 R9 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R10 3.40896 -0.11290 0.00000 -0.34845 -0.34845 3.06050 R11 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R12 3.40896 -0.11290 0.00000 -0.34845 -0.34845 3.06050 R13 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R14 3.40904 -0.11289 0.00000 -0.34842 -0.34842 3.06062 R15 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 R16 1.90957 0.00215 0.00000 -0.01078 -0.01078 1.89879 A1 1.96696 0.00994 0.00000 0.02916 0.02840 1.99536 A2 2.15689 -0.00536 0.00000 -0.01571 -0.01560 2.14129 A3 2.15690 -0.00536 0.00000 -0.01572 -0.01560 2.14130 A4 1.96696 0.00994 0.00000 0.02916 0.02840 1.99536 A5 2.15690 -0.00536 0.00000 -0.01572 -0.01560 2.14129 A6 2.15689 -0.00536 0.00000 -0.01571 -0.01560 2.14129 A7 1.96690 0.00994 0.00000 0.02917 0.02841 1.99531 A8 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14131 A9 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14132 A10 1.96690 0.00994 0.00000 0.02917 0.02841 1.99531 A11 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14131 A12 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14132 A13 1.96690 0.00994 0.00000 0.02917 0.02841 1.99531 A14 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14132 A15 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14131 A16 1.96696 0.00994 0.00000 0.02916 0.02840 1.99536 A17 2.15690 -0.00536 0.00000 -0.01572 -0.01560 2.14130 A18 2.15689 -0.00536 0.00000 -0.01571 -0.01560 2.14129 A19 1.96696 0.00994 0.00000 0.02916 0.02840 1.99536 A20 2.15689 -0.00536 0.00000 -0.01571 -0.01560 2.14129 A21 2.15690 -0.00536 0.00000 -0.01572 -0.01560 2.14129 A22 1.96690 0.00994 0.00000 0.02917 0.02841 1.99531 A23 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14131 A24 2.15692 -0.00536 0.00000 -0.01572 -0.01561 2.14132 D1 1.61699 -0.01426 0.00000 -0.04184 -0.04227 1.57472 D2 -1.45189 -0.00244 0.00000 -0.00758 -0.00772 -1.45961 D3 -1.45189 -0.00244 0.00000 -0.00759 -0.00773 -1.45962 D4 1.76242 0.00937 0.00000 0.02667 0.02682 1.78924 D5 -1.61698 0.01426 0.00000 0.04183 0.04226 -1.57472 D6 1.45189 0.00244 0.00000 0.00757 0.00772 1.45961 D7 1.45190 0.00244 0.00000 0.00758 0.00772 1.45962 D8 -1.76241 -0.00938 0.00000 -0.02668 -0.02682 -1.78924 D9 -1.61701 0.01426 0.00000 0.04183 0.04226 -1.57475 D10 1.45186 0.00244 0.00000 0.00757 0.00772 1.45958 D11 1.45187 0.00244 0.00000 0.00758 0.00772 1.45959 D12 -1.76244 -0.00938 0.00000 -0.02668 -0.02683 -1.78927 D13 1.61698 -0.01426 0.00000 -0.04184 -0.04227 1.57472 D14 -1.45189 -0.00244 0.00000 -0.00758 -0.00772 -1.45961 D15 -1.45189 -0.00244 0.00000 -0.00758 -0.00773 -1.45962 D16 1.76242 0.00937 0.00000 0.02667 0.02682 1.78923 D17 -1.61698 0.01426 0.00000 0.04183 0.04226 -1.57472 D18 1.45190 0.00244 0.00000 0.00758 0.00772 1.45962 D19 1.45189 0.00244 0.00000 0.00757 0.00772 1.45961 D20 -1.76241 -0.00938 0.00000 -0.02668 -0.02682 -1.78924 D21 1.61698 -0.01426 0.00000 -0.04184 -0.04227 1.57472 D22 -1.45189 -0.00244 0.00000 -0.00758 -0.00773 -1.45962 D23 -1.45189 -0.00244 0.00000 -0.00758 -0.00772 -1.45961 D24 1.76242 0.00937 0.00000 0.02667 0.02682 1.78923 D25 1.61699 -0.01426 0.00000 -0.04184 -0.04227 1.57472 D26 -1.45189 -0.00244 0.00000 -0.00758 -0.00772 -1.45961 D27 -1.45189 -0.00244 0.00000 -0.00759 -0.00773 -1.45962 D28 1.76242 0.00937 0.00000 0.02667 0.02682 1.78924 D29 -1.61701 0.01426 0.00000 0.04183 0.04226 -1.57475 D30 1.45186 0.00244 0.00000 0.00758 0.00772 1.45958 D31 1.45187 0.00244 0.00000 0.00758 0.00772 1.45959 D32 -1.76244 -0.00938 0.00000 -0.02668 -0.02682 -1.78927 Item Value Threshold Converged? Maximum Force 0.112902 0.000015 NO RMS Force 0.038311 0.000010 NO Maximum Displacement 0.366121 0.000060 NO RMS Displacement 0.187246 0.000040 NO Predicted change in Energy=-3.577822D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.808946 0.656625 -0.336747 2 7 0 0.656614 1.808951 -0.336688 3 7 0 -0.814871 1.743410 0.336793 4 7 0 1.743424 0.814861 0.336789 5 7 0 -1.743432 -0.814883 0.336699 6 7 0 1.808954 -0.656606 -0.336742 7 7 0 -0.656608 -1.808931 -0.336810 8 7 0 0.814863 -1.743429 0.336710 9 1 0 -1.057438 2.262338 1.162315 10 1 0 0.852067 2.347411 -1.162201 11 1 0 -2.347381 0.852106 -1.162270 12 1 0 2.262377 1.057409 1.162302 13 1 0 -2.262405 -1.057478 1.162185 14 1 0 2.347409 -0.852038 -1.162263 15 1 0 1.057411 -2.262406 1.162207 16 1 0 -0.852041 -2.347343 -1.162359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.721552 0.000000 3 N 1.619550 1.619611 0.000000 4 N 3.619119 1.619550 2.721594 0.000000 5 N 1.619616 3.619141 2.721596 3.848926 0.000000 6 N 3.848867 2.721554 3.619141 1.619615 3.619119 7 N 2.721553 3.848848 3.619105 3.619141 1.619548 8 N 3.619141 3.619104 3.848906 2.721595 2.721594 9 H 2.321695 2.321755 1.004795 3.259066 3.259067 10 H 3.259006 1.004795 2.321741 2.321680 4.356997 11 H 1.004795 3.259007 2.321680 4.356977 2.321748 12 H 4.357000 2.321694 3.259067 1.004795 4.498178 13 H 2.321761 4.357030 3.259080 4.498177 1.004795 14 H 4.498091 3.259022 4.357009 2.321747 4.356977 15 H 4.357018 4.356980 4.498145 3.259065 3.259066 16 H 3.259007 4.498061 4.356960 4.356997 2.321678 6 7 8 9 10 6 N 0.000000 7 N 2.721553 0.000000 8 N 1.619549 1.619613 0.000000 9 H 4.357018 4.356980 4.498145 0.000000 10 H 3.259008 4.498061 4.356959 3.009455 0.000000 11 H 4.498092 3.259021 4.357009 3.009386 3.531630 12 H 2.321760 4.357031 3.259078 3.531718 3.009385 13 H 4.356999 2.321692 3.259066 3.531732 5.166815 14 H 1.004795 3.259008 2.321680 5.166816 3.531646 15 H 2.321694 2.321756 1.004795 4.994587 5.166765 16 H 3.259008 1.004795 2.321743 5.166765 4.994467 11 12 13 14 15 11 H 0.000000 12 H 5.166784 0.000000 13 H 3.009456 4.994637 0.000000 14 H 4.994513 3.009455 5.166783 0.000000 15 H 5.166816 3.531730 3.531717 3.009385 0.000000 16 H 3.531645 5.166816 3.009383 3.531631 3.009457 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.763963 0.769336 0.336746 2 7 0 -0.769326 1.763969 0.336687 3 7 0 0.703365 1.791304 -0.336794 4 7 0 -1.791318 0.703355 -0.336790 5 7 0 1.791327 -0.703375 -0.336700 6 7 0 -1.763972 -0.769317 0.336741 7 7 0 0.769317 -1.763949 0.336809 8 7 0 -0.703356 -1.791323 -0.336711 9 1 0 0.912742 2.324490 -1.162316 10 1 0 -0.998328 2.289039 1.162200 11 1 0 2.289006 0.998365 1.162269 12 1 0 -2.324527 0.912711 -1.162302 13 1 0 2.324558 -0.912778 -1.162186 14 1 0 -2.289038 -0.998299 1.162262 15 1 0 -0.912711 -2.324555 -1.162208 16 1 0 0.998298 -2.288972 1.162359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9727853 1.9727737 1.0864568 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.8106160625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 1.54D-02 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000000 0.000000 -0.013898 Ang= -1.59 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.350244845 A.U. after 14 cycles NFock= 14 Conv=0.43D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.061275816 -0.022245430 0.133318366 2 7 -0.022241106 -0.061279545 0.133317290 3 7 0.027602595 -0.059074577 -0.133322970 4 7 -0.059078608 -0.027599136 -0.133321562 5 7 0.059081879 0.027606805 -0.133318617 6 7 -0.061279045 0.022237628 0.133318276 7 7 0.022237696 0.061271849 0.133321417 8 7 -0.027599219 0.059082403 -0.133320012 9 1 0.002007395 -0.004292834 0.003460760 10 1 -0.001617553 -0.004453261 -0.003459057 11 1 0.004453194 -0.001617495 -0.003458824 12 1 -0.004292541 -0.002007526 0.003460688 13 1 0.004292453 0.002007391 0.003460923 14 1 -0.004453147 0.001617711 -0.003458863 15 1 -0.002007511 0.004292574 0.003460948 16 1 0.001617702 0.004453443 -0.003458764 ------------------------------------------------------------------- Cartesian Forces: Max 0.133322970 RMS 0.060634757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110105234 RMS 0.037362455 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.30D-01 DEPred=-3.58D-01 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0053D+00 Trust test= 9.23D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00230 0.00230 0.00240 0.00240 Eigenvalues --- 0.00253 0.00253 0.00259 0.00259 0.00259 Eigenvalues --- 0.01186 0.03116 0.03116 0.06623 0.07078 Eigenvalues --- 0.07100 0.07100 0.07100 0.07100 0.08920 Eigenvalues --- 0.08921 0.09895 0.09895 0.15795 0.15925 Eigenvalues --- 0.15925 0.15925 0.15926 0.15926 0.15960 Eigenvalues --- 0.15960 0.22011 0.22011 0.22011 0.31926 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-3.13122849D-01 EMin= 1.50519241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10249791 RMS(Int)= 0.04836555 Iteration 2 RMS(Cart)= 0.08424723 RMS(Int)= 0.00035914 Iteration 3 RMS(Cart)= 0.00007362 RMS(Int)= 0.00034656 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06051 -0.11011 0.00000 -0.34310 -0.34310 2.71741 R2 3.06063 -0.11010 0.00000 -0.34309 -0.34309 2.71754 R3 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R4 3.06062 -0.11010 0.00000 -0.34309 -0.34309 2.71753 R5 3.06051 -0.11011 0.00000 -0.34310 -0.34310 2.71741 R6 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R7 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R8 3.06063 -0.11010 0.00000 -0.34309 -0.34309 2.71754 R9 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R10 3.06050 -0.11011 0.00000 -0.34310 -0.34310 2.71740 R11 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R12 3.06050 -0.11011 0.00000 -0.34310 -0.34310 2.71740 R13 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R14 3.06062 -0.11010 0.00000 -0.34309 -0.34309 2.71753 R15 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 R16 1.89879 0.00014 0.00000 -0.00815 -0.00815 1.89064 A1 1.99536 0.00944 0.00000 0.02974 0.02889 2.02425 A2 2.14129 -0.00526 0.00000 -0.01644 -0.01626 2.12503 A3 2.14130 -0.00526 0.00000 -0.01643 -0.01625 2.12505 A4 1.99536 0.00944 0.00000 0.02974 0.02889 2.02425 A5 2.14129 -0.00526 0.00000 -0.01643 -0.01625 2.12504 A6 2.14129 -0.00526 0.00000 -0.01644 -0.01626 2.12503 A7 1.99531 0.00945 0.00000 0.02978 0.02894 2.02425 A8 2.14131 -0.00526 0.00000 -0.01645 -0.01626 2.12505 A9 2.14132 -0.00527 0.00000 -0.01647 -0.01629 2.12503 A10 1.99531 0.00945 0.00000 0.02978 0.02894 2.02425 A11 2.14131 -0.00526 0.00000 -0.01645 -0.01626 2.12505 A12 2.14132 -0.00527 0.00000 -0.01647 -0.01629 2.12503 A13 1.99531 0.00945 0.00000 0.02978 0.02894 2.02425 A14 2.14132 -0.00527 0.00000 -0.01647 -0.01629 2.12503 A15 2.14131 -0.00526 0.00000 -0.01644 -0.01626 2.12505 A16 1.99536 0.00944 0.00000 0.02974 0.02889 2.02425 A17 2.14130 -0.00526 0.00000 -0.01643 -0.01625 2.12505 A18 2.14129 -0.00526 0.00000 -0.01644 -0.01626 2.12503 A19 1.99536 0.00944 0.00000 0.02974 0.02889 2.02425 A20 2.14129 -0.00526 0.00000 -0.01644 -0.01626 2.12503 A21 2.14129 -0.00526 0.00000 -0.01643 -0.01625 2.12504 A22 1.99531 0.00945 0.00000 0.02978 0.02894 2.02425 A23 2.14131 -0.00526 0.00000 -0.01645 -0.01626 2.12505 A24 2.14132 -0.00527 0.00000 -0.01647 -0.01629 2.12503 D1 1.57472 -0.01458 0.00000 -0.04593 -0.04640 1.52832 D2 -1.45961 -0.00338 0.00000 -0.01316 -0.01331 -1.47292 D3 -1.45962 -0.00338 0.00000 -0.01317 -0.01332 -1.47294 D4 1.78924 0.00782 0.00000 0.01960 0.01977 1.80900 D5 -1.57472 0.01458 0.00000 0.04593 0.04640 -1.52832 D6 1.45961 0.00338 0.00000 0.01316 0.01331 1.47292 D7 1.45962 0.00338 0.00000 0.01316 0.01332 1.47293 D8 -1.78924 -0.00782 0.00000 -0.01960 -0.01977 -1.80901 D9 -1.57475 0.01458 0.00000 0.04593 0.04640 -1.52835 D10 1.45958 0.00338 0.00000 0.01316 0.01332 1.47290 D11 1.45959 0.00338 0.00000 0.01316 0.01332 1.47291 D12 -1.78927 -0.00782 0.00000 -0.01960 -0.01977 -1.80904 D13 1.57472 -0.01458 0.00000 -0.04593 -0.04640 1.52832 D14 -1.45961 -0.00338 0.00000 -0.01316 -0.01332 -1.47293 D15 -1.45962 -0.00338 0.00000 -0.01316 -0.01332 -1.47294 D16 1.78923 0.00782 0.00000 0.01960 0.01977 1.80900 D17 -1.57472 0.01458 0.00000 0.04593 0.04640 -1.52832 D18 1.45962 0.00338 0.00000 0.01316 0.01332 1.47293 D19 1.45961 0.00338 0.00000 0.01316 0.01331 1.47292 D20 -1.78924 -0.00782 0.00000 -0.01960 -0.01977 -1.80901 D21 1.57472 -0.01458 0.00000 -0.04593 -0.04640 1.52831 D22 -1.45962 -0.00338 0.00000 -0.01316 -0.01332 -1.47294 D23 -1.45961 -0.00338 0.00000 -0.01316 -0.01332 -1.47293 D24 1.78923 0.00782 0.00000 0.01960 0.01977 1.80900 D25 1.57472 -0.01458 0.00000 -0.04593 -0.04640 1.52832 D26 -1.45961 -0.00338 0.00000 -0.01316 -0.01331 -1.47292 D27 -1.45962 -0.00338 0.00000 -0.01317 -0.01332 -1.47294 D28 1.78924 0.00782 0.00000 0.01960 0.01977 1.80900 D29 -1.57475 0.01458 0.00000 0.04593 0.04640 -1.52835 D30 1.45958 0.00338 0.00000 0.01316 0.01332 1.47290 D31 1.45959 0.00338 0.00000 0.01316 0.01332 1.47291 D32 -1.78927 -0.00782 0.00000 -0.01960 -0.01977 -1.80904 Item Value Threshold Converged? Maximum Force 0.110105 0.000015 NO RMS Force 0.037362 0.000010 NO Maximum Displacement 0.361746 0.000060 NO RMS Displacement 0.185819 0.000040 NO Predicted change in Energy=-3.094272D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.620988 0.588398 -0.285443 2 7 0 0.588389 1.620994 -0.285391 3 7 0 -0.730197 1.562237 0.285470 4 7 0 1.562248 0.730190 0.285467 5 7 0 -1.562255 -0.730208 0.285387 6 7 0 1.620995 -0.588381 -0.285438 7 7 0 -0.588383 -1.620977 -0.285500 8 7 0 0.730191 -1.562253 0.285396 9 1 0 -0.971177 2.077794 1.108329 10 1 0 0.782586 2.155985 -1.108213 11 1 0 -2.155955 0.782622 -1.108275 12 1 0 2.077830 0.971148 1.108317 13 1 0 -2.077856 -0.971215 1.108210 14 1 0 2.155981 -0.782557 -1.108269 15 1 0 0.971151 -2.077858 1.108231 16 1 0 -0.782561 -2.155920 -1.108359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.438770 0.000000 3 N 1.437989 1.438055 0.000000 4 N 3.237134 1.437989 2.438772 0.000000 5 N 1.438060 3.237160 2.438775 3.448953 0.000000 6 N 3.448951 2.438773 3.237159 1.438059 3.237134 7 N 2.438772 3.448937 3.237123 3.237160 1.437987 8 N 3.237159 3.237123 3.448938 2.438773 2.438772 9 H 2.140831 2.140880 1.000483 2.985193 2.985210 10 H 2.985205 1.000482 2.140888 2.140820 3.971210 11 H 1.000483 2.985202 2.140820 3.971184 2.140894 12 H 3.971187 2.140831 2.985210 1.000484 4.101469 13 H 2.140885 3.971212 2.985207 4.101468 1.000484 14 H 4.101470 2.985219 3.971221 2.140893 3.971183 15 H 3.971201 3.971171 4.101441 2.985209 2.985193 16 H 2.985201 4.101445 3.971170 3.971210 2.140818 6 7 8 9 10 6 N 0.000000 7 N 2.438772 0.000000 8 N 1.437989 1.438057 0.000000 9 H 3.971200 3.971170 4.101440 0.000000 10 H 2.985202 4.101445 3.971169 2.827518 0.000000 11 H 4.101471 2.985218 3.971221 2.827456 3.243632 12 H 2.140884 3.971213 2.985206 3.243625 2.827455 13 H 3.971186 2.140829 2.985210 3.243638 4.782681 14 H 1.000483 2.985203 2.140819 4.782680 3.243646 15 H 2.140830 2.140881 1.000483 4.587165 4.782636 16 H 2.985206 1.000482 2.140890 4.782636 4.587178 11 12 13 14 15 11 H 0.000000 12 H 4.782652 0.000000 13 H 2.827517 4.587210 0.000000 14 H 4.587219 2.827516 4.782651 0.000000 15 H 4.782681 3.243637 3.243625 2.827455 0.000000 16 H 3.243646 4.782681 2.827453 3.243633 2.827520 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.562046 0.730634 0.285437 2 7 0 -0.730626 1.562053 0.285384 3 7 0 0.587946 1.621139 -0.285476 4 7 0 -1.621150 0.587938 -0.285473 5 7 0 1.621158 -0.587955 -0.285393 6 7 0 -1.562055 -0.730618 0.285432 7 7 0 0.730618 -1.562036 0.285494 8 7 0 -0.587938 -1.621155 -0.285402 9 1 0 0.781980 2.156135 -1.108336 10 1 0 -0.971766 2.077590 1.108207 11 1 0 2.077557 0.971800 1.108269 12 1 0 -2.156169 0.781949 -1.108323 13 1 0 2.156200 -0.782012 -1.108216 14 1 0 -2.077589 -0.971737 1.108263 15 1 0 -0.781949 -2.156197 -1.108237 16 1 0 0.971736 -2.077527 1.108353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4437307 2.4437189 1.3456917 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 426.9192512249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.67D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000000 0.000000 -0.013119 Ang= -1.50 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.598052796 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.023966391 -0.008712286 0.089241839 2 7 -0.008707794 -0.023968891 0.089240675 3 7 0.010804750 -0.023080998 -0.089240700 4 7 -0.023083375 -0.010803860 -0.089240610 5 7 0.023085146 0.010809780 -0.089239348 6 7 -0.023968480 0.008706965 0.089241547 7 7 0.008706536 0.023963364 0.089242248 8 7 -0.010803174 0.023085928 -0.089239618 9 1 0.000019134 -0.000037494 0.003033957 10 1 -0.000019285 -0.000036973 -0.003035468 11 1 0.000037103 -0.000019390 -0.003035392 12 1 -0.000037416 -0.000019387 0.003033910 13 1 0.000037297 0.000019304 0.003033933 14 1 -0.000037028 0.000019559 -0.003035433 15 1 -0.000019281 0.000037267 0.003033933 16 1 0.000019476 0.000037112 -0.003035473 ------------------------------------------------------------------- Cartesian Forces: Max 0.089242248 RMS 0.037910130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047742466 RMS 0.017586683 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.48D-01 DEPred=-3.09D-01 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-01 DXNew= 4.0363D+00 2.9643D+00 Trust test= 8.01D-01 RLast= 9.88D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00246 0.00246 0.00248 Eigenvalues --- 0.00268 0.00268 0.00278 0.00278 0.00278 Eigenvalues --- 0.02750 0.02750 0.05989 0.06571 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.09211 0.09211 Eigenvalues --- 0.10223 0.10223 0.15676 0.15880 0.15880 Eigenvalues --- 0.15880 0.15882 0.15882 0.15942 0.15942 Eigenvalues --- 0.18732 0.22020 0.22020 0.22020 0.31072 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-2.80418816D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.38276. Iteration 1 RMS(Cart)= 0.05567030 RMS(Int)= 0.00739464 Iteration 2 RMS(Cart)= 0.01120496 RMS(Int)= 0.00384888 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00384883 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00384883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71741 -0.04773 -0.13132 -0.00057 -0.13189 2.58552 R2 2.71754 -0.04774 -0.13132 -0.00085 -0.13217 2.58537 R3 1.89064 0.00247 -0.00312 0.00447 0.00135 1.89199 R4 2.71753 -0.04774 -0.13132 -0.00082 -0.13214 2.58539 R5 2.71741 -0.04773 -0.13132 -0.00057 -0.13189 2.58552 R6 1.89064 0.00247 -0.00312 0.00447 0.00135 1.89199 R7 1.89064 0.00247 -0.00312 0.00446 0.00134 1.89198 R8 2.71754 -0.04774 -0.13132 -0.00084 -0.13216 2.58537 R9 1.89064 0.00247 -0.00312 0.00446 0.00134 1.89198 R10 2.71740 -0.04772 -0.13132 -0.00056 -0.13188 2.58552 R11 1.89064 0.00247 -0.00312 0.00446 0.00134 1.89198 R12 2.71740 -0.04773 -0.13132 -0.00056 -0.13189 2.58552 R13 1.89064 0.00247 -0.00312 0.00447 0.00135 1.89199 R14 2.71753 -0.04774 -0.13132 -0.00083 -0.13215 2.58538 R15 1.89064 0.00247 -0.00312 0.00447 0.00135 1.89199 R16 1.89064 0.00247 -0.00312 0.00446 0.00134 1.89198 A1 2.02425 0.00964 0.01106 0.08452 0.08593 2.11018 A2 2.12503 -0.00549 -0.00622 -0.04749 -0.05113 2.07390 A3 2.12505 -0.00551 -0.00622 -0.04758 -0.05121 2.07383 A4 2.02425 0.00964 0.01106 0.08452 0.08593 2.11018 A5 2.12504 -0.00550 -0.00622 -0.04758 -0.05121 2.07383 A6 2.12503 -0.00549 -0.00622 -0.04749 -0.05113 2.07390 A7 2.02425 0.00963 0.01108 0.08444 0.08586 2.11011 A8 2.12505 -0.00549 -0.00622 -0.04750 -0.05113 2.07391 A9 2.12503 -0.00550 -0.00624 -0.04749 -0.05114 2.07389 A10 2.02425 0.00963 0.01108 0.08444 0.08586 2.11011 A11 2.12505 -0.00549 -0.00622 -0.04750 -0.05113 2.07391 A12 2.12503 -0.00550 -0.00624 -0.04749 -0.05114 2.07389 A13 2.02425 0.00963 0.01108 0.08444 0.08586 2.11011 A14 2.12503 -0.00550 -0.00624 -0.04749 -0.05114 2.07389 A15 2.12505 -0.00549 -0.00622 -0.04750 -0.05113 2.07391 A16 2.02425 0.00964 0.01106 0.08452 0.08593 2.11018 A17 2.12505 -0.00551 -0.00622 -0.04758 -0.05121 2.07383 A18 2.12503 -0.00549 -0.00622 -0.04749 -0.05113 2.07390 A19 2.02425 0.00964 0.01106 0.08452 0.08593 2.11018 A20 2.12503 -0.00549 -0.00622 -0.04749 -0.05113 2.07390 A21 2.12504 -0.00551 -0.00622 -0.04758 -0.05121 2.07383 A22 2.02425 0.00963 0.01108 0.08444 0.08586 2.11011 A23 2.12505 -0.00549 -0.00622 -0.04750 -0.05113 2.07391 A24 2.12503 -0.00550 -0.00624 -0.04749 -0.05114 2.07389 D1 1.52832 -0.01608 -0.01776 -0.14098 -0.16323 1.36508 D2 -1.47292 -0.00500 -0.00510 -0.05465 -0.06115 -1.53407 D3 -1.47294 -0.00500 -0.00510 -0.05462 -0.06112 -1.53406 D4 1.80900 0.00608 0.00757 0.03172 0.04096 1.84997 D5 -1.52832 0.01609 0.01776 0.14102 0.16326 -1.36506 D6 1.47292 0.00501 0.00510 0.05469 0.06119 1.53411 D7 1.47293 0.00501 0.00510 0.05466 0.06116 1.53409 D8 -1.80901 -0.00607 -0.00757 -0.03167 -0.04092 -1.84992 D9 -1.52835 0.01609 0.01776 0.14103 0.16328 -1.36507 D10 1.47290 0.00501 0.00510 0.05470 0.06119 1.53409 D11 1.47291 0.00501 0.00510 0.05467 0.06117 1.53407 D12 -1.80904 -0.00607 -0.00757 -0.03167 -0.04091 -1.84995 D13 1.52832 -0.01608 -0.01776 -0.14098 -0.16323 1.36508 D14 -1.47293 -0.00500 -0.00510 -0.05465 -0.06116 -1.53409 D15 -1.47294 -0.00500 -0.00510 -0.05461 -0.06112 -1.53405 D16 1.80900 0.00608 0.00757 0.03172 0.04096 1.84997 D17 -1.52832 0.01609 0.01776 0.14102 0.16326 -1.36506 D18 1.47293 0.00501 0.00510 0.05466 0.06116 1.53409 D19 1.47292 0.00501 0.00510 0.05469 0.06119 1.53411 D20 -1.80901 -0.00607 -0.00757 -0.03167 -0.04092 -1.84992 D21 1.52831 -0.01608 -0.01776 -0.14098 -0.16323 1.36508 D22 -1.47294 -0.00500 -0.00510 -0.05461 -0.06112 -1.53405 D23 -1.47293 -0.00500 -0.00510 -0.05465 -0.06116 -1.53408 D24 1.80900 0.00608 0.00757 0.03172 0.04096 1.84997 D25 1.52832 -0.01608 -0.01776 -0.14099 -0.16323 1.36508 D26 -1.47292 -0.00500 -0.00510 -0.05465 -0.06115 -1.53407 D27 -1.47294 -0.00500 -0.00510 -0.05462 -0.06112 -1.53406 D28 1.80900 0.00608 0.00757 0.03172 0.04096 1.84997 D29 -1.52835 0.01609 0.01776 0.14103 0.16328 -1.36507 D30 1.47290 0.00501 0.00510 0.05470 0.06120 1.53409 D31 1.47291 0.00501 0.00510 0.05467 0.06117 1.53408 D32 -1.80904 -0.00607 -0.00757 -0.03167 -0.04091 -1.84995 Item Value Threshold Converged? Maximum Force 0.047742 0.000015 NO RMS Force 0.017587 0.000010 NO Maximum Displacement 0.105522 0.000060 NO RMS Displacement 0.060989 0.000040 NO Predicted change in Energy=-7.003075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.582203 0.574281 -0.230324 2 7 0 0.574279 1.582206 -0.230272 3 7 0 -0.712692 1.524896 0.230374 4 7 0 1.524906 0.712679 0.230372 5 7 0 -1.524912 -0.712692 0.230295 6 7 0 1.582208 -0.574268 -0.230320 7 7 0 -0.574272 -1.582193 -0.230379 8 7 0 0.712685 -1.524910 0.230301 9 1 0 -0.954636 2.042562 1.052490 10 1 0 0.769196 2.119333 -1.052401 11 1 0 -2.119304 0.769219 -1.052463 12 1 0 2.042596 0.954597 1.052481 13 1 0 -2.042622 -0.954657 1.052376 14 1 0 2.119329 -0.769158 -1.052458 15 1 0 0.954609 -2.042625 1.052392 16 1 0 -0.769169 -2.119272 -1.052544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.380405 0.000000 3 N 1.368196 1.368128 0.000000 4 N 3.144124 1.368197 2.380449 0.000000 5 N 1.368119 3.144086 2.380441 3.366462 0.000000 6 N 3.366401 2.380399 3.144088 1.368121 3.144124 7 N 2.380400 3.366392 3.144115 3.144087 1.368199 8 N 3.144088 3.144115 3.366455 2.380443 2.380449 9 H 2.048243 2.048167 1.001194 2.931312 2.931321 10 H 2.931224 1.001196 2.048135 2.048238 3.863755 11 H 1.001195 2.931269 2.048238 3.863823 2.048128 12 H 3.863857 2.048244 2.931333 1.001194 4.022804 13 H 2.048159 3.863811 2.931311 4.022804 1.001194 14 H 4.022694 2.931225 3.863765 2.048130 3.863824 15 H 3.863803 3.863843 4.022787 2.931324 2.931312 16 H 2.931262 4.022676 3.863810 3.863755 2.048241 6 7 8 9 10 6 N 0.000000 7 N 2.380403 0.000000 8 N 1.368197 1.368125 0.000000 9 H 3.863803 3.863843 4.022787 0.000000 10 H 2.931260 4.022676 3.863810 2.721774 0.000000 11 H 4.022694 2.931226 3.863765 2.721889 3.188454 12 H 2.048161 3.863811 2.931314 3.188584 2.721889 13 H 3.863858 2.048247 2.931334 3.188579 4.667528 14 H 1.001195 2.931268 2.048239 4.667530 3.188453 15 H 2.048245 2.048164 1.001194 4.509321 4.667593 16 H 2.931222 1.001196 2.048132 4.667593 4.509139 11 12 13 14 15 11 H 0.000000 12 H 4.667608 0.000000 13 H 2.721760 4.509353 0.000000 14 H 4.509170 2.721762 4.667610 0.000000 15 H 4.667529 3.188583 3.188584 2.721891 0.000000 16 H 3.188455 4.667528 2.721893 3.188452 2.721771 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.596006 0.534724 0.230327 2 7 0 -0.534722 1.596009 0.230276 3 7 0 0.750424 1.506685 -0.230371 4 7 0 -1.506696 0.750412 -0.230369 5 7 0 1.506701 -0.750424 -0.230292 6 7 0 -1.596010 -0.534710 0.230324 7 7 0 0.534715 -1.595996 0.230382 8 7 0 -0.750418 -1.506700 -0.230298 9 1 0 1.005177 2.018170 -1.052487 10 1 0 -0.716210 2.137821 1.052404 11 1 0 2.137793 0.716234 1.052466 12 1 0 -2.018205 1.005140 -1.052478 13 1 0 2.018229 -1.005200 -1.052373 14 1 0 -2.137816 -0.716171 1.052462 15 1 0 -1.005152 -2.018233 -1.052389 16 1 0 0.716184 -2.137759 1.052547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6042422 2.6042245 1.4102007 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 441.2668949437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.78D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998370 0.000000 0.000000 0.057069 Ang= 6.54 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.651435935 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005700894 0.002090605 0.028782562 2 7 0.002087358 0.005700065 0.028784985 3 7 -0.002596912 0.005439013 -0.028788114 4 7 0.005437080 0.002601742 -0.028786534 5 7 -0.005435501 -0.002601894 -0.028787113 6 7 0.005700063 -0.002092072 0.028783239 7 7 -0.002090292 -0.005700896 0.028784705 8 7 0.002599099 -0.005436561 -0.028788083 9 1 0.000237628 -0.000518119 0.006402242 10 1 -0.000184994 -0.000538681 -0.006398669 11 1 0.000539037 -0.000184270 -0.006398873 12 1 -0.000518184 -0.000237332 0.006402398 13 1 0.000518180 0.000236634 0.006402382 14 1 -0.000538904 0.000184682 -0.006398804 15 1 -0.000237514 0.000517870 0.006402308 16 1 0.000184751 0.000539214 -0.006398632 ------------------------------------------------------------------- Cartesian Forces: Max 0.028788114 RMS 0.012291587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007251353 RMS 0.003821195 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.34D-02 DEPred=-7.00D-02 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 4.9854D+00 2.1774D+00 Trust test= 7.62D-01 RLast= 7.26D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00269 0.00269 0.00277 Eigenvalues --- 0.00335 0.00335 0.00360 0.00361 0.00361 Eigenvalues --- 0.02208 0.02208 0.04557 0.06706 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.09992 0.09992 Eigenvalues --- 0.10248 0.10248 0.15222 0.15713 0.15713 Eigenvalues --- 0.15713 0.15715 0.15715 0.15922 0.15922 Eigenvalues --- 0.22068 0.22068 0.22068 0.29707 0.37836 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.42723711D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.14773. Iteration 1 RMS(Cart)= 0.03167488 RMS(Int)= 0.00514856 Iteration 2 RMS(Cart)= 0.00477488 RMS(Int)= 0.00221314 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00221312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00221312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58552 0.00295 -0.01948 0.03013 0.01064 2.59616 R2 2.58537 0.00300 -0.01952 0.03088 0.01135 2.59672 R3 1.89199 0.00493 0.00020 0.00664 0.00684 1.89882 R4 2.58539 0.00299 -0.01952 0.03079 0.01127 2.59666 R5 2.58552 0.00295 -0.01948 0.03012 0.01063 2.59615 R6 1.89199 0.00493 0.00020 0.00664 0.00684 1.89882 R7 1.89198 0.00493 0.00020 0.00665 0.00684 1.89883 R8 2.58537 0.00300 -0.01952 0.03086 0.01134 2.59671 R9 1.89198 0.00493 0.00020 0.00665 0.00685 1.89883 R10 2.58552 0.00295 -0.01948 0.03009 0.01061 2.59613 R11 1.89198 0.00493 0.00020 0.00665 0.00685 1.89883 R12 2.58552 0.00295 -0.01948 0.03011 0.01063 2.59615 R13 1.89199 0.00493 0.00020 0.00664 0.00684 1.89882 R14 2.58538 0.00300 -0.01952 0.03081 0.01129 2.59667 R15 1.89199 0.00493 0.00020 0.00664 0.00684 1.89882 R16 1.89198 0.00493 0.00020 0.00665 0.00685 1.89883 A1 2.11018 0.00333 0.01269 0.04445 0.05107 2.16125 A2 2.07390 -0.00227 -0.00755 -0.03634 -0.04560 2.02830 A3 2.07383 -0.00224 -0.00757 -0.03612 -0.04540 2.02843 A4 2.11018 0.00333 0.01269 0.04445 0.05107 2.16125 A5 2.07383 -0.00224 -0.00757 -0.03612 -0.04540 2.02843 A6 2.07390 -0.00227 -0.00755 -0.03633 -0.04560 2.02830 A7 2.11011 0.00335 0.01268 0.04460 0.05121 2.16132 A8 2.07391 -0.00226 -0.00755 -0.03629 -0.04556 2.02835 A9 2.07389 -0.00227 -0.00755 -0.03633 -0.04560 2.02829 A10 2.11011 0.00335 0.01268 0.04460 0.05121 2.16133 A11 2.07391 -0.00227 -0.00755 -0.03630 -0.04557 2.02835 A12 2.07389 -0.00227 -0.00755 -0.03633 -0.04559 2.02830 A13 2.11011 0.00335 0.01268 0.04460 0.05121 2.16132 A14 2.07389 -0.00227 -0.00755 -0.03632 -0.04559 2.02830 A15 2.07391 -0.00227 -0.00755 -0.03630 -0.04557 2.02835 A16 2.11018 0.00333 0.01269 0.04445 0.05107 2.16125 A17 2.07383 -0.00224 -0.00757 -0.03612 -0.04540 2.02843 A18 2.07390 -0.00227 -0.00755 -0.03634 -0.04560 2.02830 A19 2.11018 0.00333 0.01269 0.04445 0.05107 2.16125 A20 2.07390 -0.00227 -0.00755 -0.03634 -0.04560 2.02830 A21 2.07383 -0.00224 -0.00757 -0.03612 -0.04540 2.02843 A22 2.11011 0.00335 0.01268 0.04460 0.05121 2.16132 A23 2.07391 -0.00227 -0.00755 -0.03629 -0.04556 2.02835 A24 2.07389 -0.00227 -0.00755 -0.03633 -0.04559 2.02829 D1 1.36508 -0.00725 -0.02411 -0.09666 -0.12176 1.24332 D2 -1.53407 -0.00135 -0.00903 0.04078 0.03133 -1.50275 D3 -1.53406 -0.00135 -0.00903 0.04068 0.03122 -1.50284 D4 1.84997 0.00455 0.00605 0.17812 0.18431 2.03428 D5 -1.36506 0.00724 0.02412 0.09656 0.12168 -1.24339 D6 1.53411 0.00135 0.00904 -0.04086 -0.03139 1.50271 D7 1.53409 0.00134 0.00903 -0.04080 -0.03134 1.50275 D8 -1.84992 -0.00456 -0.00604 -0.17823 -0.18441 -2.03434 D9 -1.36507 0.00725 0.02412 0.09658 0.12170 -1.24337 D10 1.53409 0.00135 0.00904 -0.04085 -0.03138 1.50271 D11 1.53407 0.00134 0.00904 -0.04079 -0.03133 1.50274 D12 -1.84995 -0.00456 -0.00604 -0.17822 -0.18441 -2.03436 D13 1.36508 -0.00725 -0.02411 -0.09666 -0.12176 1.24332 D14 -1.53409 -0.00135 -0.00903 0.04077 0.03132 -1.50277 D15 -1.53405 -0.00135 -0.00903 0.04069 0.03123 -1.50282 D16 1.84997 0.00455 0.00605 0.17812 0.18431 2.03427 D17 -1.36506 0.00724 0.02412 0.09656 0.12167 -1.24339 D18 1.53409 0.00134 0.00903 -0.04080 -0.03134 1.50275 D19 1.53411 0.00135 0.00904 -0.04086 -0.03140 1.50271 D20 -1.84992 -0.00456 -0.00604 -0.17823 -0.18441 -2.03434 D21 1.36508 -0.00725 -0.02411 -0.09666 -0.12176 1.24332 D22 -1.53405 -0.00135 -0.00903 0.04069 0.03123 -1.50282 D23 -1.53408 -0.00135 -0.00903 0.04077 0.03132 -1.50277 D24 1.84997 0.00455 0.00605 0.17812 0.18431 2.03427 D25 1.36508 -0.00725 -0.02411 -0.09666 -0.12176 1.24332 D26 -1.53407 -0.00135 -0.00903 0.04078 0.03133 -1.50275 D27 -1.53406 -0.00135 -0.00903 0.04068 0.03122 -1.50284 D28 1.84997 0.00455 0.00605 0.17812 0.18431 2.03428 D29 -1.36507 0.00725 0.02412 0.09658 0.12169 -1.24338 D30 1.53409 0.00135 0.00904 -0.04085 -0.03138 1.50271 D31 1.53408 0.00134 0.00904 -0.04079 -0.03133 1.50274 D32 -1.84995 -0.00456 -0.00604 -0.17823 -0.18441 -2.03436 Item Value Threshold Converged? Maximum Force 0.007251 0.000015 NO RMS Force 0.003821 0.000010 NO Maximum Displacement 0.055260 0.000060 NO RMS Displacement 0.032418 0.000040 NO Predicted change in Energy=-1.201269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.611421 0.584974 -0.203895 2 7 0 0.584959 1.611449 -0.203832 3 7 0 -0.725949 1.552992 0.203883 4 7 0 1.552975 0.725956 0.203892 5 7 0 -1.552979 -0.725974 0.203811 6 7 0 1.611426 -0.584963 -0.203889 7 7 0 -0.584960 -1.611435 -0.203940 8 7 0 0.725948 -1.553001 0.203811 9 1 0 -0.943168 2.017685 1.067904 10 1 0 0.760107 2.093728 -1.067766 11 1 0 -2.093673 0.760141 -1.067841 12 1 0 2.017692 0.943144 1.067908 13 1 0 -2.017715 -0.943215 1.067803 14 1 0 2.093698 -0.760079 -1.067834 15 1 0 0.943148 -2.017744 1.067810 16 1 0 -0.760089 -2.093663 -1.067907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.424404 0.000000 3 N 1.373827 1.374093 0.000000 4 N 3.193676 1.373823 2.424353 0.000000 5 N 1.374127 3.193822 2.424389 3.428564 0.000000 6 N 3.428628 2.424429 3.193814 1.374122 3.193675 7 N 2.424425 3.428657 3.193712 3.193821 1.373813 8 N 3.193815 3.193711 3.428585 2.424380 2.424351 9 H 2.028964 2.029166 1.004816 2.940376 2.940440 10 H 2.940536 1.004815 2.029249 2.028929 3.862382 11 H 1.004815 2.940461 2.028931 3.862191 2.029282 12 H 3.862153 2.028959 2.940412 1.004816 4.035134 13 H 2.029201 3.862289 2.940419 4.035133 1.004816 14 H 4.035277 2.940567 3.862379 2.029278 3.862188 15 H 3.862279 3.862177 4.035147 2.940431 2.940376 16 H 2.940473 4.035298 3.862215 3.862381 2.028919 6 7 8 9 10 6 N 0.000000 7 N 2.424408 0.000000 8 N 1.373823 1.374101 0.000000 9 H 3.862277 3.862177 4.035145 0.000000 10 H 2.940478 4.035299 3.862215 2.732767 0.000000 11 H 4.035279 2.940563 3.862381 2.732487 3.150002 12 H 2.029195 3.862288 2.940409 3.149814 2.732484 13 H 3.862151 2.028949 2.940409 3.149853 4.636806 14 H 1.004815 2.940464 2.028928 4.636799 3.150028 15 H 2.028959 2.029174 1.004816 4.454534 4.636636 16 H 2.940541 1.004815 2.029257 4.636635 4.454800 11 12 13 14 15 11 H 0.000000 12 H 4.636619 0.000000 13 H 2.732795 4.454532 0.000000 14 H 4.454789 2.732790 4.636615 0.000000 15 H 4.636802 3.149842 3.149813 2.732483 0.000000 16 H 3.150023 4.636806 2.732474 3.150007 2.732776 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488700 1.643181 0.203879 2 7 0 -1.643208 -0.488683 0.203815 3 7 0 -1.507365 0.816478 -0.203899 4 7 0 -0.816484 -1.507348 -0.203908 5 7 0 0.816501 1.507351 -0.203827 6 7 0 0.488688 -1.643186 0.203873 7 7 0 1.643194 0.488684 0.203924 8 7 0 1.507374 -0.816477 -0.203827 9 1 0 -1.958406 1.060785 -1.067920 10 1 0 -2.134998 -0.635017 1.067750 11 1 0 -0.635054 2.134944 1.067825 12 1 0 -1.060762 -1.958414 -1.067925 13 1 0 1.060833 1.958433 -1.067820 14 1 0 0.634990 -2.134966 1.067817 15 1 0 1.958466 -1.060768 -1.067826 16 1 0 2.134931 0.635002 1.067890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5465299 2.5464705 1.3687715 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 437.5693732952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 6.22D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719117 0.000000 0.000000 -0.694889 Ang= -88.04 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.664842407 A.U. after 12 cycles NFock= 12 Conv=0.38D-09 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005245661 0.001784410 0.013248570 2 7 0.001801779 0.005246010 0.013240139 3 7 -0.002270504 0.005069495 -0.013240021 4 7 0.005073171 0.002253051 -0.013245531 5 7 -0.005075789 -0.002246165 -0.013244865 6 7 0.005245987 -0.001785941 0.013246346 7 7 -0.001794867 -0.005249687 0.013239435 8 7 0.002265858 -0.005071166 -0.013241053 9 1 0.001432201 -0.003036508 0.004953460 10 1 -0.001169617 -0.003149249 -0.004954452 11 1 0.003149264 -0.001171777 -0.004953513 12 1 -0.003035713 -0.001434615 0.004952844 13 1 0.003035101 0.001435330 0.004953098 14 1 -0.003149022 0.001171931 -0.004953686 15 1 -0.001433157 0.003035829 0.004953491 16 1 0.001170970 0.003149054 -0.004954262 ------------------------------------------------------------------- Cartesian Forces: Max 0.013248570 RMS 0.006350692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003974097 RMS 0.002020505 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.34D-02 DEPred=-1.20D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 4.9854D+00 2.0382D+00 Trust test= 1.12D+00 RLast= 6.79D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00230 0.00230 0.00309 0.00309 Eigenvalues --- 0.00499 0.00499 0.00558 0.00558 0.00558 Eigenvalues --- 0.02096 0.02096 0.05149 0.06802 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.09718 0.09718 Eigenvalues --- 0.10700 0.10700 0.14308 0.15361 0.15361 Eigenvalues --- 0.15361 0.15364 0.15364 0.15984 0.15984 Eigenvalues --- 0.22199 0.22199 0.22199 0.28832 0.37039 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.76010362D-02 EMin= 2.04026602D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06224903 RMS(Int)= 0.10791921 Iteration 2 RMS(Cart)= 0.06140469 RMS(Int)= 0.02495075 Iteration 3 RMS(Cart)= 0.01595136 RMS(Int)= 0.01281025 Iteration 4 RMS(Cart)= 0.00020331 RMS(Int)= 0.01280784 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.01280784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59616 0.00157 0.02128 -0.00759 0.01369 2.60985 R2 2.59672 0.00142 0.02271 -0.01222 0.01049 2.60721 R3 1.89882 0.00254 0.01368 -0.00936 0.00432 1.90314 R4 2.59666 0.00144 0.02254 -0.01152 0.01102 2.60768 R5 2.59615 0.00157 0.02127 -0.00751 0.01376 2.60991 R6 1.89882 0.00254 0.01368 -0.00935 0.00432 1.90315 R7 1.89883 0.00255 0.01369 -0.00936 0.00433 1.90316 R8 2.59671 0.00142 0.02268 -0.01212 0.01056 2.60727 R9 1.89883 0.00254 0.01369 -0.00936 0.00433 1.90316 R10 2.59613 0.00158 0.02122 -0.00733 0.01389 2.61002 R11 1.89883 0.00254 0.01369 -0.00936 0.00433 1.90316 R12 2.59615 0.00157 0.02126 -0.00751 0.01375 2.60990 R13 1.89882 0.00254 0.01368 -0.00936 0.00432 1.90315 R14 2.59667 0.00144 0.02259 -0.01167 0.01092 2.60759 R15 1.89882 0.00254 0.01368 -0.00935 0.00432 1.90315 R16 1.89883 0.00255 0.01369 -0.00936 0.00433 1.90316 A1 2.16125 0.00110 0.10215 -0.02000 0.06161 2.22286 A2 2.02830 -0.00107 -0.09120 -0.00197 -0.11527 1.91303 A3 2.02843 -0.00110 -0.09080 -0.00274 -0.11563 1.91281 A4 2.16125 0.00110 0.10214 -0.01998 0.06162 2.22287 A5 2.02843 -0.00110 -0.09080 -0.00272 -0.11561 1.91282 A6 2.02830 -0.00107 -0.09120 -0.00200 -0.11529 1.91301 A7 2.16132 0.00109 0.10242 -0.02021 0.06167 2.22299 A8 2.02835 -0.00107 -0.09112 -0.00203 -0.11524 1.91311 A9 2.02829 -0.00109 -0.09119 -0.00240 -0.11566 1.91263 A10 2.16133 0.00109 0.10242 -0.02023 0.06166 2.22299 A11 2.02835 -0.00107 -0.09113 -0.00200 -0.11522 1.91313 A12 2.02830 -0.00110 -0.09119 -0.00242 -0.11568 1.91262 A13 2.16132 0.00109 0.10242 -0.02023 0.06167 2.22299 A14 2.02830 -0.00110 -0.09118 -0.00244 -0.11569 1.91261 A15 2.02835 -0.00107 -0.09113 -0.00199 -0.11521 1.91314 A16 2.16125 0.00110 0.10215 -0.02000 0.06161 2.22286 A17 2.02843 -0.00110 -0.09080 -0.00274 -0.11563 1.91281 A18 2.02830 -0.00107 -0.09120 -0.00197 -0.11527 1.91303 A19 2.16125 0.00110 0.10214 -0.01998 0.06162 2.22287 A20 2.02830 -0.00107 -0.09120 -0.00198 -0.11528 1.91302 A21 2.02843 -0.00110 -0.09080 -0.00274 -0.11562 1.91281 A22 2.16132 0.00109 0.10242 -0.02022 0.06167 2.22299 A23 2.02835 -0.00107 -0.09113 -0.00202 -0.11524 1.91311 A24 2.02829 -0.00110 -0.09119 -0.00241 -0.11567 1.91263 D1 1.24332 -0.00285 -0.24352 0.05282 -0.18464 1.05869 D2 -1.50275 0.00056 0.06265 0.12454 0.18698 -1.31576 D3 -1.50284 0.00056 0.06244 0.12482 0.18704 -1.31580 D4 2.03428 0.00397 0.36862 0.19654 0.55866 2.59294 D5 -1.24339 0.00286 0.24335 -0.05235 0.18489 -1.05849 D6 1.50271 -0.00054 -0.06279 -0.12400 -0.18657 1.31615 D7 1.50275 -0.00054 -0.06269 -0.12420 -0.18668 1.31607 D8 -2.03434 -0.00395 -0.36883 -0.19585 -0.55814 -2.59248 D9 -1.24337 0.00286 0.24339 -0.05240 0.18489 -1.05848 D10 1.50271 -0.00054 -0.06276 -0.12403 -0.18658 1.31613 D11 1.50274 -0.00054 -0.06266 -0.12421 -0.18667 1.31607 D12 -2.03436 -0.00395 -0.36882 -0.19585 -0.55814 -2.59250 D13 1.24332 -0.00285 -0.24352 0.05282 -0.18463 1.05869 D14 -1.50277 0.00056 0.06264 0.12457 0.18700 -1.31576 D15 -1.50282 0.00056 0.06247 0.12478 0.18702 -1.31580 D16 2.03427 0.00397 0.36862 0.19653 0.55866 2.59293 D17 -1.24339 0.00286 0.24335 -0.05234 0.18490 -1.05849 D18 1.50275 -0.00054 -0.06269 -0.12419 -0.18667 1.31608 D19 1.50271 -0.00054 -0.06279 -0.12400 -0.18657 1.31614 D20 -2.03434 -0.00395 -0.36883 -0.19585 -0.55814 -2.59248 D21 1.24332 -0.00285 -0.24352 0.05283 -0.18463 1.05869 D22 -1.50282 0.00056 0.06246 0.12479 0.18703 -1.31579 D23 -1.50277 0.00056 0.06264 0.12457 0.18701 -1.31576 D24 2.03427 0.00397 0.36862 0.19654 0.55866 2.59294 D25 1.24332 -0.00285 -0.24352 0.05281 -0.18464 1.05868 D26 -1.50275 0.00056 0.06266 0.12454 0.18699 -1.31576 D27 -1.50284 0.00056 0.06245 0.12481 0.18703 -1.31581 D28 2.03428 0.00397 0.36862 0.19654 0.55866 2.59294 D29 -1.24338 0.00286 0.24339 -0.05239 0.18490 -1.05848 D30 1.50271 -0.00054 -0.06277 -0.12403 -0.18658 1.31613 D31 1.50274 -0.00054 -0.06267 -0.12420 -0.18666 1.31608 D32 -2.03436 -0.00395 -0.36882 -0.19584 -0.55813 -2.59249 Item Value Threshold Converged? Maximum Force 0.003974 0.000015 NO RMS Force 0.002021 0.000010 NO Maximum Displacement 0.353322 0.000060 NO RMS Displacement 0.136253 0.000040 NO Predicted change in Energy=-1.888313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.645112 0.596644 -0.167236 2 7 0 0.596727 1.645011 -0.167214 3 7 0 -0.740713 1.585341 0.167280 4 7 0 1.585455 0.740580 0.167259 5 7 0 -1.585466 -0.740558 0.167187 6 7 0 1.645114 -0.596635 -0.167247 7 7 0 -0.596695 -1.645014 -0.167326 8 7 0 0.740691 -1.585371 0.167194 9 1 0 -0.858217 1.837552 1.135191 10 1 0 0.691496 1.906759 -1.135079 11 1 0 -1.906826 0.691405 -1.135109 12 1 0 1.837693 0.858024 1.135169 13 1 0 -1.837736 -0.858048 1.135083 14 1 0 1.906856 -0.691341 -1.135118 15 1 0 0.858161 -1.837641 1.135094 16 1 0 -0.691428 -1.906709 -1.135209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.474857 0.000000 3 N 1.381072 1.379925 0.000000 4 N 3.251026 1.381105 2.474809 0.000000 5 N 1.379676 3.250344 2.474554 3.499787 0.000000 6 N 3.499929 2.474690 3.250399 1.379709 3.251032 7 N 2.474714 3.499788 3.250830 3.250351 1.381162 8 N 3.250399 3.250834 3.499711 2.474606 2.474816 9 H 1.963510 1.962191 1.007109 2.848117 2.848258 10 H 2.848308 1.007103 1.962313 1.963472 3.726760 11 H 1.007101 2.848502 1.963456 3.727547 1.962082 12 H 3.727534 1.963554 2.848504 1.007108 3.900060 13 H 1.961955 3.726647 2.847851 3.900068 1.007108 14 H 3.900279 2.848125 3.726814 1.962112 3.727564 15 H 3.726685 3.727360 3.899983 2.848312 2.848113 16 H 2.848379 3.900138 3.727375 3.726762 1.963530 6 7 8 9 10 6 N 0.000000 7 N 2.474834 0.000000 8 N 1.381098 1.379877 0.000000 9 H 3.726697 3.727359 3.899991 0.000000 10 H 2.848344 3.900137 3.727373 2.749641 0.000000 11 H 3.900266 2.848139 3.726801 2.750908 2.868512 12 H 1.961990 3.726652 2.847906 2.868345 2.750934 13 H 3.727552 1.963611 2.848525 2.868051 4.381188 14 H 1.007101 2.848487 1.963478 4.381236 2.868313 15 H 1.963538 1.962144 1.007109 4.056229 4.382007 16 H 2.848275 1.007103 1.962263 4.382011 4.056478 11 12 13 14 15 11 H 0.000000 12 H 4.382162 0.000000 13 H 2.749427 4.056314 0.000000 14 H 4.056618 2.749458 4.382188 0.000000 15 H 4.381214 2.868116 2.868355 2.750932 0.000000 16 H 2.868342 4.381189 2.750989 2.868484 2.749595 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.686362 -0.467508 0.167225 2 7 0 0.467599 -1.686267 0.167203 3 7 0 -0.861210 -1.523247 -0.167291 4 7 0 1.523370 -0.861086 -0.167270 5 7 0 -1.523383 0.861065 -0.167198 6 7 0 1.686362 0.467498 0.167236 7 7 0 -0.467566 1.686267 0.167315 8 7 0 0.861190 1.523278 -0.167205 9 1 0 -0.997884 -1.765605 -1.135202 10 1 0 0.541821 -1.954565 1.135068 11 1 0 -1.954625 -0.541726 1.135098 12 1 0 1.765760 -0.997703 -1.135180 13 1 0 -1.765801 0.997730 -1.135094 14 1 0 1.954650 0.541659 1.135107 15 1 0 0.997835 1.765697 -1.135104 16 1 0 -0.541758 1.954510 1.135198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5067259 2.5063618 1.3433668 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 435.9713028912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.03D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713564 0.000000 0.000001 -0.700590 Ang= 88.95 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.676296326 A.U. after 13 cycles NFock= 13 Conv=0.74D-09 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.010466021 0.004390575 -0.020962974 2 7 0.004279042 0.010458224 -0.020889228 3 7 -0.005181793 0.010106948 0.020905897 4 7 0.010079175 0.005305147 0.020952736 5 7 -0.010064100 -0.005339918 0.020946690 6 7 0.010462987 -0.004385463 -0.020947980 7 7 -0.004316953 -0.010441682 -0.020887453 8 7 0.005208022 -0.010094133 0.020909929 9 1 -0.001251624 0.002402584 0.004042106 10 1 0.001018804 0.002520167 -0.004048317 11 1 -0.002523582 0.001038524 -0.004052687 12 1 0.002399982 0.001271890 0.004044849 13 1 -0.002396209 -0.001278508 0.004044407 14 1 0.002521733 -0.001036967 -0.004051911 15 1 0.001257324 -0.002400787 0.004042322 16 1 -0.001026786 -0.002516602 -0.004048386 ------------------------------------------------------------------- Cartesian Forces: Max 0.020962974 RMS 0.009920001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021275351 RMS 0.007301325 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.15D-02 DEPred=-1.89D-02 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 1.89D+00 DXNew= 4.9854D+00 5.6691D+00 Trust test= 6.07D-01 RLast= 1.89D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00373 0.00373 0.00829 Eigenvalues --- 0.01183 0.01183 0.01366 0.01366 0.01366 Eigenvalues --- 0.02459 0.02459 0.03708 0.06886 0.07100 Eigenvalues --- 0.07100 0.07100 0.07100 0.09340 0.09340 Eigenvalues --- 0.10344 0.10344 0.12005 0.14337 0.14338 Eigenvalues --- 0.14338 0.14344 0.14345 0.16677 0.16677 Eigenvalues --- 0.22883 0.22883 0.22883 0.28720 0.45535 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-6.32812756D-03 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.19930. Iteration 1 RMS(Cart)= 0.03115582 RMS(Int)= 0.00175977 Iteration 2 RMS(Cart)= 0.00022146 RMS(Int)= 0.00171990 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00171990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60985 0.02051 -0.00273 0.03828 0.03556 2.64540 R2 2.60721 0.02128 -0.00209 0.04487 0.04278 2.65000 R3 1.90314 0.00465 -0.00086 0.01135 0.01048 1.91363 R4 2.60768 0.02111 -0.00220 0.04345 0.04125 2.64893 R5 2.60991 0.02048 -0.00274 0.03807 0.03533 2.64524 R6 1.90315 0.00464 -0.00086 0.01134 0.01047 1.91362 R7 1.90316 0.00463 -0.00086 0.01132 0.01046 1.91362 R8 2.60727 0.02126 -0.00210 0.04471 0.04261 2.64988 R9 1.90316 0.00464 -0.00086 0.01133 0.01047 1.91362 R10 2.61002 0.02045 -0.00277 0.03780 0.03503 2.64505 R11 1.90316 0.00464 -0.00086 0.01133 0.01047 1.91362 R12 2.60990 0.02049 -0.00274 0.03815 0.03541 2.64531 R13 1.90315 0.00465 -0.00086 0.01134 0.01048 1.91363 R14 2.60759 0.02114 -0.00218 0.04368 0.04150 2.64909 R15 1.90315 0.00464 -0.00086 0.01134 0.01047 1.91362 R16 1.90316 0.00463 -0.00086 0.01132 0.01046 1.91362 A1 2.22286 -0.00107 -0.01228 0.00103 -0.00952 2.21335 A2 1.91303 0.00122 0.02297 -0.01168 0.01455 1.92758 A3 1.91281 0.00136 0.02304 -0.01083 0.01547 1.92828 A4 2.22287 -0.00107 -0.01228 0.00100 -0.00954 2.21333 A5 1.91282 0.00134 0.02304 -0.01097 0.01532 1.92815 A6 1.91301 0.00123 0.02298 -0.01168 0.01455 1.92757 A7 2.22299 -0.00109 -0.01229 0.00089 -0.00966 2.21333 A8 1.91311 0.00122 0.02297 -0.01180 0.01443 1.92754 A9 1.91263 0.00137 0.02305 -0.01091 0.01539 1.92803 A10 2.22299 -0.00109 -0.01229 0.00092 -0.00964 2.21335 A11 1.91313 0.00121 0.02296 -0.01183 0.01439 1.92752 A12 1.91262 0.00138 0.02305 -0.01079 0.01552 1.92814 A13 2.22299 -0.00109 -0.01229 0.00091 -0.00965 2.21334 A14 1.91261 0.00139 0.02306 -0.01076 0.01555 1.92816 A15 1.91314 0.00120 0.02296 -0.01186 0.01435 1.92749 A16 2.22286 -0.00107 -0.01228 0.00103 -0.00952 2.21334 A17 1.91281 0.00136 0.02304 -0.01084 0.01545 1.92826 A18 1.91303 0.00122 0.02297 -0.01169 0.01454 1.92757 A19 2.22287 -0.00107 -0.01228 0.00101 -0.00954 2.21333 A20 1.91302 0.00122 0.02297 -0.01172 0.01451 1.92754 A21 1.91281 0.00135 0.02304 -0.01094 0.01536 1.92817 A22 2.22299 -0.00109 -0.01229 0.00091 -0.00965 2.21334 A23 1.91311 0.00122 0.02297 -0.01181 0.01441 1.92752 A24 1.91263 0.00137 0.02305 -0.01088 0.01542 1.92805 D1 1.05869 0.00371 0.03680 -0.00356 0.03208 1.09076 D2 -1.31576 0.00086 -0.03727 0.03241 -0.00493 -1.32069 D3 -1.31580 0.00085 -0.03728 0.03189 -0.00546 -1.32126 D4 2.59294 -0.00200 -0.11134 0.06785 -0.04246 2.55047 D5 -1.05849 -0.00377 -0.03685 0.00297 -0.03272 -1.09121 D6 1.31615 -0.00097 0.03718 -0.03317 0.00408 1.32022 D7 1.31607 -0.00095 0.03720 -0.03277 0.00451 1.32058 D8 -2.59248 0.00184 0.11124 -0.06891 0.04130 -2.55117 D9 -1.05848 -0.00377 -0.03685 0.00318 -0.03250 -1.09098 D10 1.31613 -0.00097 0.03719 -0.03308 0.00418 1.32031 D11 1.31607 -0.00096 0.03720 -0.03280 0.00447 1.32055 D12 -2.59250 0.00184 0.11124 -0.06906 0.04115 -2.55135 D13 1.05869 0.00371 0.03680 -0.00359 0.03204 1.09073 D14 -1.31576 0.00085 -0.03727 0.03216 -0.00519 -1.32095 D15 -1.31580 0.00086 -0.03727 0.03215 -0.00520 -1.32100 D16 2.59293 -0.00200 -0.11134 0.06790 -0.04242 2.55051 D17 -1.05849 -0.00377 -0.03685 0.00296 -0.03273 -1.09122 D18 1.31608 -0.00096 0.03720 -0.03282 0.00445 1.32053 D19 1.31614 -0.00097 0.03718 -0.03314 0.00411 1.32025 D20 -2.59248 0.00184 0.11124 -0.06892 0.04129 -2.55119 D21 1.05869 0.00371 0.03680 -0.00360 0.03203 1.09072 D22 -1.31579 0.00086 -0.03727 0.03213 -0.00521 -1.32101 D23 -1.31576 0.00085 -0.03727 0.03217 -0.00517 -1.32093 D24 2.59294 -0.00200 -0.11134 0.06791 -0.04241 2.55053 D25 1.05868 0.00371 0.03680 -0.00354 0.03210 1.09078 D26 -1.31576 0.00086 -0.03727 0.03238 -0.00496 -1.32072 D27 -1.31581 0.00085 -0.03728 0.03196 -0.00539 -1.32120 D28 2.59294 -0.00200 -0.11134 0.06787 -0.04244 2.55049 D29 -1.05848 -0.00377 -0.03685 0.00316 -0.03252 -1.09100 D30 1.31613 -0.00097 0.03718 -0.03307 0.00419 1.32032 D31 1.31608 -0.00096 0.03720 -0.03283 0.00444 1.32052 D32 -2.59249 0.00184 0.11124 -0.06906 0.04115 -2.55135 Item Value Threshold Converged? Maximum Force 0.021275 0.000015 NO RMS Force 0.007301 0.000010 NO Maximum Displacement 0.074514 0.000060 NO RMS Displacement 0.030979 0.000040 NO Predicted change in Energy=-4.520570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.664951 0.605114 -0.176206 2 7 0 0.604938 1.665269 -0.175975 3 7 0 -0.750556 1.604863 0.176028 4 7 0 1.604554 0.750824 0.176159 5 7 0 -1.604547 -0.750895 0.176050 6 7 0 1.664960 -0.605105 -0.176160 7 7 0 -0.604982 -1.665239 -0.176083 8 7 0 0.750584 -1.604834 0.175983 9 1 0 -0.877527 1.875269 1.143606 10 1 0 0.707485 1.946190 -1.143455 11 1 0 -1.945925 0.707716 -1.143668 12 1 0 1.875046 0.877781 1.143717 13 1 0 -1.875034 -0.877922 1.143600 14 1 0 1.945919 -0.707637 -1.143634 15 1 0 0.877556 -1.875306 1.143542 16 1 0 -0.707521 -1.946091 -1.143585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.505259 0.000000 3 N 1.399888 1.401756 0.000000 4 N 3.291664 1.399800 2.505179 0.000000 5 N 1.402317 3.292962 2.505773 3.543091 0.000000 6 N 3.543012 2.505642 3.292827 1.402256 3.291653 7 N 2.505601 3.543472 3.292224 3.292945 1.399698 8 N 3.292827 3.292212 3.543384 2.505672 2.505165 9 H 1.993799 1.995770 1.012644 2.891549 2.891620 10 H 2.891800 1.012646 1.995852 1.993744 3.789572 11 H 1.012649 2.891408 1.993835 3.788101 1.996433 12 H 3.787891 1.993715 2.891168 1.012646 3.961885 13 H 1.996351 3.789375 2.892208 3.961855 1.012646 14 H 3.962021 2.892278 3.789477 1.996369 3.788039 15 H 3.789268 3.788287 3.962121 2.891525 2.891570 16 H 2.891563 3.962416 3.788469 3.789560 1.993636 6 7 8 9 10 6 N 0.000000 7 N 2.505298 0.000000 8 N 1.399838 1.401840 0.000000 9 H 3.789232 3.788280 3.962090 0.000000 10 H 2.891630 3.962423 3.788475 2.783513 0.000000 11 H 3.962078 2.892278 3.789529 2.781417 2.928208 12 H 1.996286 3.789374 2.892110 2.927737 2.781340 13 H 3.787843 1.993606 2.891116 2.928325 4.458210 14 H 1.012648 2.891409 1.993784 4.458107 2.928568 15 H 1.993748 1.995860 1.012645 4.140909 4.456805 16 H 2.891854 1.012645 1.995942 4.456786 4.141508 11 12 13 14 15 11 H 0.000000 12 H 4.456554 0.000000 13 H 2.784038 4.140724 0.000000 14 H 4.141216 2.783980 4.456469 0.000000 15 H 4.458181 2.928219 2.927717 2.781371 0.000000 16 H 2.928538 4.458211 2.781238 2.928227 2.783600 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.490977 1.702106 0.176185 2 7 0 -1.702412 -0.490780 0.175954 3 7 0 -1.550353 0.857512 -0.176049 4 7 0 -0.857759 -1.550026 -0.176179 5 7 0 0.857829 1.550014 -0.176071 6 7 0 0.490967 -1.702115 0.176140 7 7 0 1.702385 0.490825 0.176063 8 7 0 1.550321 -0.857537 -0.176003 9 1 0 -1.811540 1.002503 -1.143627 10 1 0 -1.989632 -0.574068 1.143435 11 1 0 -0.574317 1.989384 1.143648 12 1 0 -1.002741 -1.811300 -1.143737 13 1 0 1.002881 1.811279 -1.143620 14 1 0 0.574237 -1.989372 1.143613 15 1 0 1.811574 -1.002534 -1.143563 16 1 0 1.989535 0.574111 1.143564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4406915 2.4397749 1.3086953 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 430.1629166082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.75D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710538 -0.000002 -0.000004 0.703659 Ang= -89.44 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.680792954 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002380409 0.000073955 -0.007053866 2 7 0.000285600 0.002400086 -0.007218313 3 7 -0.000549069 0.002339696 0.007192278 4 7 0.002401954 0.000295369 0.007089835 5 7 -0.002425017 -0.000244028 0.007098197 6 7 0.002386668 -0.000078436 -0.007080545 7 7 -0.000230501 -0.002422285 -0.007223412 8 7 0.000509736 -0.002363441 0.007186542 9 1 0.000936508 -0.001632476 -0.001143833 10 1 -0.000796948 -0.001695275 0.001144956 11 1 0.001706655 -0.000840542 0.001152883 12 1 -0.001627745 -0.000984413 -0.001148913 13 1 0.001620754 0.000995869 -0.001148226 14 1 -0.001702331 0.000837897 0.001151801 15 1 -0.000946793 0.001628876 -0.001144292 16 1 0.000810936 0.001689149 0.001144909 ------------------------------------------------------------------- Cartesian Forces: Max 0.007223412 RMS 0.003207592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850862 RMS 0.000946786 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -4.50D-03 DEPred=-4.52D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D+00 5.9991D-01 Trust test= 9.95D-01 RLast= 2.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00374 0.00374 0.00900 Eigenvalues --- 0.01109 0.01109 0.01276 0.01277 0.01277 Eigenvalues --- 0.02457 0.02457 0.03562 0.06898 0.07100 Eigenvalues --- 0.07100 0.07100 0.07101 0.09345 0.09346 Eigenvalues --- 0.10298 0.10299 0.12174 0.14418 0.14419 Eigenvalues --- 0.14419 0.14426 0.14426 0.16512 0.16513 Eigenvalues --- 0.22786 0.22786 0.22787 0.28524 0.43686 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.29976107D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04642. Iteration 1 RMS(Cart)= 0.02117466 RMS(Int)= 0.00040534 Iteration 2 RMS(Cart)= 0.00037198 RMS(Int)= 0.00006710 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64540 0.00174 0.00165 0.01433 0.01597 2.66137 R2 2.65000 0.00066 0.00199 0.00012 0.00211 2.65211 R3 1.91363 -0.00166 0.00049 -0.00490 -0.00441 1.90922 R4 2.64893 0.00100 0.00192 0.00459 0.00651 2.65544 R5 2.64524 0.00180 0.00164 0.01512 0.01675 2.66199 R6 1.91362 -0.00164 0.00049 -0.00487 -0.00438 1.90924 R7 1.91362 -0.00165 0.00049 -0.00487 -0.00439 1.90923 R8 2.64988 0.00069 0.00198 0.00053 0.00252 2.65240 R9 1.91362 -0.00166 0.00049 -0.00489 -0.00441 1.90922 R10 2.64505 0.00185 0.00163 0.01577 0.01739 2.66244 R11 1.91362 -0.00165 0.00049 -0.00489 -0.00441 1.90922 R12 2.64531 0.00177 0.00164 0.01468 0.01632 2.66163 R13 1.91363 -0.00166 0.00049 -0.00489 -0.00441 1.90922 R14 2.64909 0.00096 0.00193 0.00408 0.00601 2.65510 R15 1.91362 -0.00164 0.00049 -0.00487 -0.00438 1.90924 R16 1.91362 -0.00165 0.00049 -0.00488 -0.00439 1.90923 A1 2.21335 -0.00034 -0.00044 -0.00598 -0.00654 2.20681 A2 1.92758 0.00035 0.00068 -0.00411 -0.00356 1.92403 A3 1.92828 0.00009 0.00072 -0.00638 -0.00576 1.92251 A4 2.21333 -0.00035 -0.00044 -0.00586 -0.00642 2.20691 A5 1.92815 0.00013 0.00071 -0.00581 -0.00518 1.92296 A6 1.92757 0.00033 0.00068 -0.00397 -0.00341 1.92415 A7 2.21333 -0.00035 -0.00045 -0.00590 -0.00647 2.20686 A8 1.92754 0.00032 0.00067 -0.00419 -0.00364 1.92390 A9 1.92803 0.00013 0.00071 -0.00602 -0.00539 1.92263 A10 2.21335 -0.00034 -0.00045 -0.00600 -0.00658 2.20678 A11 1.92752 0.00036 0.00067 -0.00415 -0.00361 1.92391 A12 1.92814 0.00008 0.00072 -0.00652 -0.00590 1.92224 A13 2.21334 -0.00034 -0.00045 -0.00598 -0.00655 2.20679 A14 1.92816 0.00007 0.00072 -0.00658 -0.00595 1.92221 A15 1.92749 0.00037 0.00067 -0.00405 -0.00351 1.92399 A16 2.21334 -0.00034 -0.00044 -0.00596 -0.00652 2.20682 A17 1.92826 0.00009 0.00072 -0.00633 -0.00570 1.92256 A18 1.92757 0.00035 0.00067 -0.00406 -0.00351 1.92407 A19 2.21333 -0.00035 -0.00044 -0.00587 -0.00642 2.20690 A20 1.92754 0.00034 0.00067 -0.00388 -0.00332 1.92422 A21 1.92817 0.00012 0.00071 -0.00589 -0.00526 1.92291 A22 2.21334 -0.00035 -0.00045 -0.00594 -0.00651 2.20683 A23 1.92752 0.00033 0.00067 -0.00415 -0.00360 1.92392 A24 1.92805 0.00012 0.00072 -0.00610 -0.00548 1.92257 D1 1.09076 0.00118 0.00149 0.01999 0.02151 1.11228 D2 -1.32069 0.00093 -0.00023 0.04594 0.04573 -1.27497 D3 -1.32126 0.00095 -0.00025 0.04662 0.04638 -1.27488 D4 2.55047 0.00070 -0.00197 0.07257 0.07059 2.62107 D5 -1.09121 -0.00110 -0.00152 -0.01843 -0.01997 -1.11117 D6 1.32022 -0.00077 0.00019 -0.04448 -0.04427 1.27596 D7 1.32058 -0.00078 0.00021 -0.04431 -0.04408 1.27650 D8 -2.55117 -0.00046 0.00192 -0.07036 -0.06838 -2.61955 D9 -1.09098 -0.00110 -0.00151 -0.01968 -0.02120 -1.11218 D10 1.32031 -0.00078 0.00019 -0.04503 -0.04481 1.27550 D11 1.32055 -0.00077 0.00021 -0.04426 -0.04403 1.27652 D12 -2.55135 -0.00046 0.00191 -0.06960 -0.06764 -2.61899 D13 1.09073 0.00118 0.00149 0.02019 0.02171 1.11244 D14 -1.32095 0.00096 -0.00024 0.04717 0.04694 -1.27401 D15 -1.32100 0.00092 -0.00024 0.04538 0.04515 -1.27585 D16 2.55051 0.00070 -0.00197 0.07235 0.07038 2.62089 D17 -1.09122 -0.00110 -0.00152 -0.01836 -0.01989 -1.11111 D18 1.32053 -0.00077 0.00021 -0.04404 -0.04381 1.27672 D19 1.32025 -0.00078 0.00019 -0.04455 -0.04434 1.27592 D20 -2.55119 -0.00046 0.00192 -0.07022 -0.06825 -2.61944 D21 1.09072 0.00118 0.00149 0.02021 0.02173 1.11245 D22 -1.32101 0.00092 -0.00024 0.04540 0.04518 -1.27583 D23 -1.32093 0.00096 -0.00024 0.04709 0.04687 -1.27406 D24 2.55053 0.00070 -0.00197 0.07229 0.07031 2.62084 D25 1.09078 0.00118 0.00149 0.01988 0.02141 1.11218 D26 -1.32072 0.00093 -0.00023 0.04598 0.04577 -1.27495 D27 -1.32120 0.00095 -0.00025 0.04630 0.04607 -1.27513 D28 2.55049 0.00070 -0.00197 0.07241 0.07043 2.62092 D29 -1.09100 -0.00110 -0.00151 -0.01958 -0.02110 -1.11210 D30 1.32032 -0.00078 0.00019 -0.04504 -0.04482 1.27550 D31 1.32052 -0.00077 0.00021 -0.04411 -0.04388 1.27663 D32 -2.55135 -0.00045 0.00191 -0.06957 -0.06760 -2.61895 Item Value Threshold Converged? Maximum Force 0.001851 0.000015 NO RMS Force 0.000947 0.000010 NO Maximum Displacement 0.052064 0.000060 NO RMS Displacement 0.021156 0.000040 NO Predicted change in Energy=-7.171474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.670103 0.604486 -0.180712 2 7 0 0.604973 1.669005 -0.181306 3 7 0 -0.751315 1.608607 0.181211 4 7 0 1.609679 0.750411 0.180755 5 7 0 -1.609720 -0.750259 0.180740 6 7 0 1.670103 -0.604463 -0.180802 7 7 0 -0.604886 -1.669037 -0.181424 8 7 0 0.751232 -1.608721 0.181052 9 1 0 -0.862090 1.848507 1.156366 10 1 0 0.694339 1.918639 -1.156219 11 1 0 -1.919386 0.693816 -1.155706 12 1 0 1.849396 0.861177 1.155948 13 1 0 -1.849526 -0.861039 1.155910 14 1 0 1.919575 -0.693790 -1.155749 15 1 0 0.861933 -1.848683 1.156199 16 1 0 -0.694207 -1.918658 -1.156345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511806 0.000000 3 N 1.408339 1.405199 0.000000 4 N 3.302866 1.408665 2.512130 0.000000 5 N 1.403434 3.299815 2.510200 3.551977 0.000000 6 N 3.552258 2.510610 3.300303 1.403588 3.302909 7 N 2.510696 3.550533 3.300892 3.299879 1.408903 8 N 3.300306 3.300937 3.550894 2.510466 2.512180 9 H 1.997061 1.993454 1.010322 2.875287 2.874784 10 H 2.875621 1.010327 1.993678 1.997525 3.770830 11 H 1.010314 2.876254 1.997142 3.774074 1.991817 12 H 3.773516 1.997354 2.876189 1.010314 3.938685 13 H 1.991611 3.770124 2.873196 3.938757 1.010315 14 H 3.939798 2.874113 3.771227 1.991983 3.774297 15 H 3.770487 3.772145 3.937769 2.875049 2.875261 16 H 2.875846 3.938261 3.772786 3.770896 1.997778 6 7 8 9 10 6 N 0.000000 7 N 2.511751 0.000000 8 N 1.408474 1.405020 0.000000 9 H 3.770555 3.772128 3.937826 0.000000 10 H 2.875691 3.938226 3.772771 2.788447 0.000000 11 H 3.939593 2.874058 3.771047 2.792286 2.886476 12 H 1.991770 3.770152 2.873462 2.885650 2.792580 13 H 3.773649 1.997612 2.876338 2.883864 4.420837 14 H 1.010316 2.876338 1.997289 4.421178 2.885479 15 H 1.997197 1.993255 1.010322 4.079396 4.423582 16 H 2.875544 1.010327 1.993485 4.423613 4.080797 11 12 13 14 15 11 H 0.000000 12 H 4.424417 0.000000 13 H 2.786758 4.080203 0.000000 14 H 4.082043 2.786897 4.424689 0.000000 15 H 4.420966 2.884168 2.885733 2.792399 0.000000 16 H 2.885496 4.420871 2.792821 2.886548 2.788248 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.708231 -0.486393 0.180666 2 7 0 0.486961 -1.707172 0.181259 3 7 0 -0.861799 -1.552217 -0.181258 4 7 0 1.553357 -0.860973 -0.180802 5 7 0 -1.553400 0.860829 -0.180787 6 7 0 1.708237 0.486374 0.180755 7 7 0 -0.486865 1.707202 0.181377 8 7 0 0.861731 1.552342 -0.181098 9 1 0 -0.989055 -1.783797 -1.156413 10 1 0 0.558678 -1.962435 1.156173 11 1 0 -1.963143 -0.558098 1.155659 12 1 0 1.784754 -0.988207 -1.155995 13 1 0 -1.784886 0.988083 -1.155957 14 1 0 1.963338 0.558065 1.155703 15 1 0 0.988918 1.783989 -1.156246 16 1 0 -0.558538 1.962451 1.156298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4331353 2.4299837 1.3065900 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4904163967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.63D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707854 0.000005 0.000010 -0.706359 Ang= 89.88 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681679498 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000211708 0.001477163 -0.002014931 2 7 0.000832351 -0.000274276 -0.001480987 3 7 -0.000704827 -0.000234855 0.001557449 4 7 -0.000440151 0.001514039 0.001883798 5 7 0.000489267 -0.001637763 0.001868518 6 7 -0.000231749 -0.001466176 -0.001945615 7 7 -0.000941399 0.000322378 -0.001466884 8 7 0.000790416 0.000294149 0.001562699 9 1 -0.000011266 -0.000683092 0.000524659 10 1 0.000076455 -0.000706609 -0.000512023 11 1 0.000662950 0.000211991 -0.000539674 12 1 -0.000698755 0.000168215 0.000543145 13 1 0.000714900 -0.000194769 0.000541754 14 1 -0.000676839 -0.000204848 -0.000536618 15 1 0.000034357 0.000692990 0.000526495 16 1 -0.000107416 0.000721463 -0.000511784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014931 RMS 0.000949092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333448 RMS 0.000483323 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -8.87D-04 DEPred=-7.17D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D+00 8.2986D-01 Trust test= 1.24D+00 RLast= 2.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00384 0.00385 0.00617 Eigenvalues --- 0.01180 0.01181 0.01358 0.01360 0.01361 Eigenvalues --- 0.02574 0.02576 0.02660 0.07074 0.07100 Eigenvalues --- 0.07100 0.07100 0.08563 0.09357 0.09361 Eigenvalues --- 0.10044 0.10051 0.12183 0.14317 0.14320 Eigenvalues --- 0.14325 0.14327 0.14328 0.16441 0.16444 Eigenvalues --- 0.22839 0.22841 0.22842 0.31565 0.46151 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-9.42315366D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50875 -0.50875 Iteration 1 RMS(Cart)= 0.02562677 RMS(Int)= 0.00048714 Iteration 2 RMS(Cart)= 0.00045230 RMS(Int)= 0.00011420 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66137 -0.00102 0.00812 -0.01606 -0.00791 2.65346 R2 2.65211 0.00118 0.00107 0.03597 0.03703 2.68914 R3 1.90922 0.00038 -0.00224 0.00375 0.00151 1.91072 R4 2.65544 0.00012 0.00331 0.01288 0.01617 2.67162 R5 2.66199 -0.00122 0.00852 -0.02053 -0.01199 2.65000 R6 1.90924 0.00033 -0.00223 0.00359 0.00136 1.91060 R7 1.90923 0.00035 -0.00223 0.00365 0.00142 1.91065 R8 2.65240 0.00109 0.00128 0.03411 0.03537 2.68776 R9 1.90922 0.00038 -0.00224 0.00375 0.00151 1.91073 R10 2.66244 -0.00133 0.00885 -0.02305 -0.01418 2.64826 R11 1.90922 0.00037 -0.00224 0.00374 0.00150 1.91072 R12 2.66163 -0.00109 0.00830 -0.01775 -0.00943 2.65220 R13 1.90922 0.00037 -0.00224 0.00373 0.00149 1.91071 R14 2.65510 0.00020 0.00306 0.01465 0.01768 2.67278 R15 1.90924 0.00033 -0.00223 0.00359 0.00136 1.91060 R16 1.90923 0.00035 -0.00223 0.00365 0.00142 1.91065 A1 2.20681 -0.00017 -0.00333 -0.00399 -0.00751 2.19930 A2 1.92403 -0.00017 -0.00181 -0.00528 -0.00717 1.91685 A3 1.92251 0.00040 -0.00293 0.00328 0.00017 1.92268 A4 2.20691 -0.00014 -0.00327 -0.00469 -0.00819 2.19872 A5 1.92296 0.00027 -0.00264 0.00017 -0.00270 1.92026 A6 1.92415 -0.00011 -0.00174 -0.00622 -0.00810 1.91606 A7 2.20686 -0.00016 -0.00329 -0.00467 -0.00818 2.19867 A8 1.92390 -0.00007 -0.00185 -0.00551 -0.00749 1.91641 A9 1.92263 0.00026 -0.00274 0.00042 -0.00255 1.92008 A10 2.20678 -0.00017 -0.00335 -0.00414 -0.00768 2.19909 A11 1.92391 -0.00019 -0.00184 -0.00565 -0.00758 1.91633 A12 1.92224 0.00041 -0.00300 0.00313 -0.00006 1.92218 A13 2.20679 -0.00018 -0.00333 -0.00424 -0.00777 2.19903 A14 1.92221 0.00043 -0.00303 0.00334 0.00011 1.92232 A15 1.92399 -0.00022 -0.00179 -0.00607 -0.00795 1.91604 A16 2.20682 -0.00016 -0.00332 -0.00408 -0.00759 2.19923 A17 1.92256 0.00039 -0.00290 0.00298 -0.00011 1.92245 A18 1.92407 -0.00018 -0.00178 -0.00554 -0.00742 1.91665 A19 2.20690 -0.00013 -0.00327 -0.00469 -0.00819 2.19871 A20 1.92422 -0.00014 -0.00169 -0.00661 -0.00844 1.91579 A21 1.92291 0.00029 -0.00268 0.00045 -0.00246 1.92045 A22 2.20683 -0.00016 -0.00331 -0.00455 -0.00809 2.19875 A23 1.92392 -0.00010 -0.00183 -0.00568 -0.00764 1.91629 A24 1.92257 0.00028 -0.00279 0.00075 -0.00226 1.92031 D1 1.11228 0.00043 0.01095 0.01243 0.02336 1.13564 D2 -1.27497 0.00029 0.02326 0.02596 0.04915 -1.22582 D3 -1.27488 0.00019 0.02360 0.01953 0.04307 -1.23181 D4 2.62107 0.00005 0.03591 0.03306 0.06886 2.68993 D5 -1.11117 -0.00059 -0.01016 -0.01940 -0.02962 -1.14080 D6 1.27596 -0.00058 -0.02252 -0.03111 -0.05368 1.22227 D7 1.27650 -0.00055 -0.02243 -0.02946 -0.05194 1.22457 D8 -2.61955 -0.00054 -0.03479 -0.04116 -0.07599 -2.69555 D9 -1.11218 -0.00058 -0.01078 -0.01161 -0.02248 -1.13466 D10 1.27550 -0.00055 -0.02280 -0.02718 -0.05003 1.22547 D11 1.27652 -0.00057 -0.02240 -0.02891 -0.05136 1.22516 D12 -2.61899 -0.00054 -0.03441 -0.04447 -0.07890 -2.69789 D13 1.11244 0.00043 0.01105 0.01136 0.02240 1.13485 D14 -1.27401 0.00019 0.02388 0.01947 0.04329 -1.23072 D15 -1.27585 0.00029 0.02297 0.02646 0.04936 -1.22648 D16 2.62089 0.00006 0.03580 0.03456 0.07025 2.69114 D17 -1.11111 -0.00059 -0.01012 -0.02005 -0.03023 -1.14134 D18 1.27672 -0.00056 -0.02229 -0.03114 -0.05348 1.22324 D19 1.27592 -0.00057 -0.02256 -0.03118 -0.05379 1.22213 D20 -2.61944 -0.00054 -0.03472 -0.04227 -0.07703 -2.69647 D21 1.11245 0.00043 0.01106 0.01128 0.02232 1.13478 D22 -1.27583 0.00028 0.02298 0.02642 0.04933 -1.22650 D23 -1.27406 0.00019 0.02384 0.01974 0.04352 -1.23054 D24 2.62084 0.00005 0.03577 0.03488 0.07053 2.69137 D25 1.11218 0.00043 0.01089 0.01335 0.02422 1.13641 D26 -1.27495 0.00028 0.02328 0.02637 0.04958 -1.22537 D27 -1.27513 0.00021 0.02344 0.02150 0.04488 -1.23025 D28 2.62092 0.00005 0.03583 0.03452 0.07023 2.69116 D29 -1.11210 -0.00058 -0.01074 -0.01234 -0.02315 -1.13525 D30 1.27550 -0.00055 -0.02280 -0.02756 -0.05042 1.22508 D31 1.27663 -0.00058 -0.02233 -0.02990 -0.05228 1.22435 D32 -2.61895 -0.00055 -0.03439 -0.04513 -0.07955 -2.69850 Item Value Threshold Converged? Maximum Force 0.001333 0.000015 NO RMS Force 0.000483 0.000010 NO Maximum Displacement 0.075529 0.000060 NO RMS Displacement 0.025661 0.000040 NO Predicted change in Energy=-3.853191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.666226 0.611657 -0.188544 2 7 0 0.609205 1.672313 -0.184800 3 7 0 -0.753914 1.611471 0.185221 4 7 0 1.605570 0.758604 0.187884 5 7 0 -1.605388 -0.759438 0.187498 6 7 0 1.666177 -0.611737 -0.188201 7 7 0 -0.609349 -1.672202 -0.184910 8 7 0 0.754279 -1.611000 0.185540 9 1 0 -0.854532 1.816087 1.170246 10 1 0 0.691373 1.885344 -1.169727 11 1 0 -1.880656 0.693776 -1.173238 12 1 0 1.810806 0.858571 1.172888 13 1 0 -1.810457 -0.859729 1.172501 14 1 0 1.879607 -0.693471 -1.173135 15 1 0 0.854961 -1.815366 1.170612 16 1 0 -0.691458 -1.884883 -1.169917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.510496 0.000000 3 N 1.404151 1.413758 0.000000 4 N 3.296656 1.402320 2.508896 0.000000 5 N 1.423029 3.310052 2.519171 3.551719 0.000000 6 N 3.549874 2.516761 3.307407 1.422303 3.296378 7 N 2.516548 3.559586 3.307627 3.309631 1.401399 8 N 3.307415 3.307317 3.557944 2.517881 2.508624 9 H 1.988922 1.999836 1.011072 2.852264 2.857081 10 H 2.853641 1.011047 1.999937 1.987060 3.756600 11 H 1.011111 2.852008 1.989251 3.743077 2.009778 12 H 3.742221 1.987294 2.849585 1.011112 3.906320 13 H 2.009533 3.756097 2.863185 3.906113 1.011110 14 H 3.904576 2.861409 3.754108 2.008977 3.741773 15 H 3.754216 3.749859 3.911865 2.855607 2.852160 16 H 2.854116 3.913543 3.750305 3.756059 1.986069 6 7 8 9 10 6 N 0.000000 7 N 2.510501 0.000000 8 N 1.403484 1.414377 0.000000 9 H 3.754155 3.750296 3.911885 0.000000 10 H 2.854654 3.913805 3.750350 2.805368 0.000000 11 H 3.905724 2.861968 3.755150 2.793641 2.834639 12 H 2.008802 3.755740 2.861798 2.832114 2.791996 13 H 3.741657 1.986288 2.848925 2.841441 4.390969 14 H 1.011102 2.851211 1.988522 4.389172 2.839401 15 H 1.988257 2.000536 1.011074 4.013704 4.381690 16 H 2.853613 1.011045 2.000607 4.381796 4.015823 11 12 13 14 15 11 H 0.000000 12 H 4.377026 0.000000 13 H 2.814391 4.008254 0.000000 14 H 4.007996 2.813786 4.375640 0.000000 15 H 4.390106 2.839645 2.831555 2.793152 0.000000 16 H 2.839663 4.390512 2.791061 2.833698 2.806122 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.502786 1.702289 0.188513 2 7 0 -1.708199 -0.499881 0.184769 3 7 0 -1.559438 0.856462 -0.185252 4 7 0 -0.860754 -1.553184 -0.187915 5 7 0 0.861517 1.553018 -0.187529 6 7 0 0.502810 -1.702175 0.188171 7 7 0 1.708039 0.500103 0.184880 8 7 0 1.558887 -0.856725 -0.185570 9 1 0 -1.757129 0.970085 -1.170277 10 1 0 -1.926092 -0.568118 1.169697 11 1 0 -0.570883 1.921575 1.173207 12 1 0 -0.973769 -1.751534 -1.172918 13 1 0 0.974844 1.751181 -1.172532 14 1 0 0.570588 -1.920439 1.173104 15 1 0 1.756323 -0.970397 -1.170643 16 1 0 1.925580 0.568302 1.169886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4368490 2.4195233 1.3081387 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.1600109306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.42D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708958 -0.000017 -0.000038 0.705250 Ang= -89.70 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681621408 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000739806 -0.005302941 0.002334652 2 7 -0.002411199 0.001082531 -0.000395576 3 7 0.001658174 0.000641867 -0.000091615 4 7 0.001757192 -0.005583672 -0.001674126 5 7 -0.001974283 0.006110266 -0.001619152 6 7 0.000880219 0.005306236 0.002007547 7 7 0.002769869 -0.001274645 -0.000483944 8 7 -0.001988294 -0.000938654 -0.000047967 9 1 0.000703392 0.000599183 -0.000154517 10 1 -0.000864598 0.000660447 0.000124984 11 1 -0.000393361 -0.001538056 0.000250741 12 1 0.000671548 -0.001513070 -0.000229920 13 1 -0.000730997 0.001621363 -0.000221372 14 1 0.000470766 0.001505806 0.000238236 15 1 -0.000787072 -0.000652612 -0.000158202 16 1 0.000978450 -0.000724051 0.000120232 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110266 RMS 0.001981481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172849 RMS 0.001335279 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 5.81D-05 DEPred=-3.85D-04 R=-1.51D-01 Trust test=-1.51D-01 RLast= 3.04D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54051. Iteration 1 RMS(Cart)= 0.01387048 RMS(Int)= 0.00013709 Iteration 2 RMS(Cart)= 0.00013206 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65346 0.00176 0.00428 0.00000 0.00427 2.65773 R2 2.68914 -0.00617 -0.02001 0.00000 -0.02001 2.66913 R3 1.91072 -0.00029 -0.00081 0.00000 -0.00081 1.90991 R4 2.67162 -0.00111 -0.00874 0.00000 -0.00874 2.66288 R5 2.65000 0.00294 0.00648 0.00000 0.00648 2.65648 R6 1.91060 -0.00005 -0.00074 0.00000 -0.00074 1.90987 R7 1.91065 -0.00010 -0.00077 0.00000 -0.00077 1.90988 R8 2.68776 -0.00581 -0.01912 0.00000 -0.01911 2.66865 R9 1.91073 -0.00024 -0.00082 0.00000 -0.00082 1.90991 R10 2.64826 0.00339 0.00766 0.00000 0.00766 2.65592 R11 1.91072 -0.00023 -0.00081 0.00000 -0.00081 1.90991 R12 2.65220 0.00216 0.00510 0.00000 0.00509 2.65729 R13 1.91071 -0.00025 -0.00080 0.00000 -0.00080 1.90990 R14 2.67278 -0.00134 -0.00956 0.00000 -0.00955 2.66323 R15 1.91060 -0.00004 -0.00073 0.00000 -0.00073 1.90986 R16 1.91065 -0.00010 -0.00077 0.00000 -0.00077 1.90988 A1 2.19930 0.00017 0.00406 0.00000 0.00409 2.20339 A2 1.91685 0.00089 0.00388 0.00000 0.00388 1.92074 A3 1.92268 -0.00119 -0.00009 0.00000 -0.00006 1.92262 A4 2.19872 0.00001 0.00443 0.00000 0.00447 2.20319 A5 1.92026 -0.00053 0.00146 0.00000 0.00151 1.92177 A6 1.91606 0.00060 0.00438 0.00000 0.00440 1.92045 A7 2.19867 0.00005 0.00442 0.00000 0.00446 2.20314 A8 1.91641 0.00044 0.00405 0.00000 0.00407 1.92047 A9 1.92008 -0.00045 0.00138 0.00000 0.00142 1.92151 A10 2.19909 0.00009 0.00415 0.00000 0.00419 2.20328 A11 1.91633 0.00103 0.00410 0.00000 0.00411 1.92044 A12 1.92218 -0.00122 0.00003 0.00000 0.00007 1.92225 A13 2.19903 0.00010 0.00420 0.00000 0.00423 2.20326 A14 1.92232 -0.00132 -0.00006 0.00000 -0.00003 1.92230 A15 1.91604 0.00114 0.00429 0.00000 0.00430 1.92034 A16 2.19923 0.00008 0.00410 0.00000 0.00414 2.20336 A17 1.92245 -0.00114 0.00006 0.00000 0.00009 1.92255 A18 1.91665 0.00094 0.00401 0.00000 0.00402 1.92067 A19 2.19871 -0.00003 0.00443 0.00000 0.00447 2.20318 A20 1.91579 0.00071 0.00456 0.00000 0.00458 1.92037 A21 1.92045 -0.00062 0.00133 0.00000 0.00138 1.92183 A22 2.19875 -0.00001 0.00437 0.00000 0.00441 2.20316 A23 1.91629 0.00054 0.00413 0.00000 0.00414 1.92043 A24 1.92031 -0.00051 0.00122 0.00000 0.00126 1.92158 D1 1.13564 0.00010 -0.01263 0.00000 -0.01262 1.12302 D2 -1.22582 0.00020 -0.02657 0.00000 -0.02655 -1.25236 D3 -1.23181 0.00073 -0.02328 0.00000 -0.02326 -1.25507 D4 2.68993 0.00083 -0.03722 0.00000 -0.03719 2.65273 D5 -1.14080 0.00049 0.01601 0.00000 0.01603 -1.12477 D6 1.22227 0.00077 0.02902 0.00000 0.02903 1.25131 D7 1.22457 0.00060 0.02807 0.00000 0.02809 1.25265 D8 -2.69555 0.00088 0.04108 0.00000 0.04109 -2.65445 D9 -1.13466 0.00041 0.01215 0.00000 0.01217 -1.12249 D10 1.22547 0.00062 0.02704 0.00000 0.02705 1.25252 D11 1.22516 0.00071 0.02776 0.00000 0.02777 1.25293 D12 -2.69789 0.00093 0.04265 0.00000 0.04266 -2.65523 D13 1.13485 0.00011 -0.01211 0.00000 -0.01210 1.12274 D14 -1.23072 0.00070 -0.02340 0.00000 -0.02338 -1.25410 D15 -1.22648 0.00021 -0.02668 0.00000 -0.02666 -1.25315 D16 2.69114 0.00080 -0.03797 0.00000 -0.03794 2.65320 D17 -1.14134 0.00050 0.01634 0.00000 0.01635 -1.12499 D18 1.22324 0.00066 0.02891 0.00000 0.02892 1.25216 D19 1.22213 0.00072 0.02907 0.00000 0.02909 1.25122 D20 -2.69647 0.00087 0.04164 0.00000 0.04165 -2.65482 D21 1.13478 0.00010 -0.01207 0.00000 -0.01206 1.12272 D22 -1.22650 0.00023 -0.02666 0.00000 -0.02664 -1.25314 D23 -1.23054 0.00070 -0.02352 0.00000 -0.02351 -1.25405 D24 2.69137 0.00083 -0.03812 0.00000 -0.03809 2.65328 D25 1.13641 0.00008 -0.01309 0.00000 -0.01308 1.12332 D26 -1.22537 0.00024 -0.02680 0.00000 -0.02678 -1.25215 D27 -1.23025 0.00067 -0.02426 0.00000 -0.02424 -1.25449 D28 2.69116 0.00083 -0.03796 0.00000 -0.03793 2.65322 D29 -1.13525 0.00041 0.01251 0.00000 0.01253 -1.12272 D30 1.22508 0.00063 0.02725 0.00000 0.02727 1.25235 D31 1.22435 0.00075 0.02826 0.00000 0.02828 1.25263 D32 -2.69850 0.00097 0.04300 0.00000 0.04301 -2.65549 Item Value Threshold Converged? Maximum Force 0.006173 0.000015 NO RMS Force 0.001335 0.000010 NO Maximum Displacement 0.040984 0.000060 NO RMS Displacement 0.013879 0.000040 NO Predicted change in Energy=-1.667115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.668351 0.607791 -0.184297 2 7 0 0.606921 1.670540 -0.182899 3 7 0 -0.752518 1.609940 0.183043 4 7 0 1.607816 0.754186 0.184018 5 7 0 -1.607755 -0.754486 0.183833 6 7 0 1.668329 -0.607814 -0.184188 7 7 0 -0.606942 -1.670505 -0.183014 8 7 0 0.752639 -1.609785 0.183104 9 1 0 -0.858650 1.833686 1.162900 10 1 0 0.693000 1.903419 -1.162586 11 1 0 -1.901669 0.693812 -1.163908 12 1 0 1.831743 0.859997 1.163884 13 1 0 -1.831656 -0.860456 1.163686 14 1 0 1.901295 -0.693660 -1.163895 15 1 0 0.858761 -1.833448 1.162983 16 1 0 -0.692965 -1.903219 -1.162744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511235 0.000000 3 N 1.406411 1.409135 0.000000 4 N 3.300054 1.405747 2.510675 0.000000 5 N 1.412441 3.304548 2.514347 3.551899 0.000000 6 N 3.551215 2.513461 3.303602 1.412190 3.299951 7 N 2.513408 3.554722 3.304014 3.304389 1.405452 8 N 3.303607 3.303896 3.554170 2.513899 2.510578 9 H 1.993333 1.996420 1.010667 2.864784 2.866769 10 H 2.865603 1.010657 1.996589 1.992729 3.764409 11 H 1.010680 2.865205 1.993519 3.759924 2.000089 12 H 3.759236 1.992735 2.864064 1.010681 3.923927 13 H 1.999869 3.763760 2.868633 3.923873 1.010680 14 H 3.923742 2.868309 3.763447 1.999814 3.759455 15 H 3.763125 3.762015 3.925993 2.866235 2.864716 16 H 2.865991 3.927029 3.762575 3.764195 1.992410 6 7 8 9 10 6 N 0.000000 7 N 2.511209 0.000000 8 N 1.406178 1.409323 0.000000 9 H 3.763136 3.762206 3.926035 0.000000 10 H 2.866151 3.927129 3.762585 2.796492 0.000000 11 H 3.924151 2.868530 3.763821 2.793070 2.862771 12 H 1.999618 3.763610 2.868139 2.861168 2.792477 13 H 3.759054 1.992412 2.863846 2.864461 4.407316 14 H 1.010677 2.864892 1.993264 4.406671 2.864402 15 H 1.993100 1.996633 1.010667 4.049367 4.404535 16 H 2.865546 1.010657 1.996793 4.404603 4.051097 11 12 13 14 15 11 H 0.000000 12 H 4.402794 0.000000 13 H 2.799704 4.047277 0.000000 14 H 4.048161 2.799507 4.402314 0.000000 15 H 4.406976 2.863799 2.860954 2.792911 0.000000 16 H 2.864530 4.407120 2.792176 2.862380 2.796735 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.501337 1.703386 0.184258 2 7 0 -1.705514 -0.500306 0.182861 3 7 0 -1.559269 0.852602 -0.183082 4 7 0 -0.854131 -1.557018 -0.184057 5 7 0 0.854403 1.556967 -0.183871 6 7 0 0.501339 -1.703338 0.184149 7 7 0 1.705457 0.500356 0.182975 8 7 0 1.559084 -0.852686 -0.183143 9 1 0 -1.775873 0.972639 -1.162939 10 1 0 -1.943360 -0.571521 1.162547 11 1 0 -0.572467 1.941666 1.163869 12 1 0 -0.973859 -1.773824 -1.163922 13 1 0 0.974287 1.773736 -1.163725 14 1 0 0.572315 -1.941256 1.163856 15 1 0 1.775606 -0.972707 -1.163021 16 1 0 1.943134 0.571526 1.162706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4330643 2.4268178 1.3072751 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.3314419113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.55D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709489 -0.000008 -0.000018 0.704716 Ang= -89.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000008 -0.000753 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681853471 A.U. after 8 cycles NFock= 8 Conv=0.67D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000210424 -0.001808173 0.000060499 2 7 -0.000689898 0.000339639 -0.000937174 3 7 0.000414038 0.000162586 0.000760387 4 7 0.000561648 -0.001893821 0.000170575 5 7 -0.000628919 0.002078990 0.000179282 6 7 0.000261891 0.001800383 -0.000054417 7 7 0.000797829 -0.000398640 -0.000965255 8 7 -0.000524743 -0.000264586 0.000779536 9 1 0.000325805 -0.000098789 0.000193328 10 1 -0.000364108 -0.000083889 -0.000199436 11 1 0.000172851 -0.000610048 -0.000150902 12 1 -0.000065402 -0.000620888 0.000162548 13 1 0.000047317 0.000657372 0.000164829 14 1 -0.000145765 0.000598132 -0.000155088 15 1 -0.000352313 0.000078955 0.000191506 16 1 0.000400193 0.000062777 -0.000200218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078990 RMS 0.000686881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403249 RMS 0.000475707 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00390 0.00390 0.00654 Eigenvalues --- 0.01215 0.01218 0.01397 0.01403 0.01409 Eigenvalues --- 0.02633 0.02636 0.02676 0.07076 0.07100 Eigenvalues --- 0.07100 0.07101 0.09365 0.09373 0.09914 Eigenvalues --- 0.09929 0.11348 0.14155 0.14266 0.14272 Eigenvalues --- 0.14275 0.14279 0.16396 0.16405 0.21276 Eigenvalues --- 0.22865 0.22869 0.22905 0.31926 0.42777 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47702 RFO step: Lambda=-1.65866391D-04 EMin= 2.29999959D-03 Quartic linear search produced a step of 0.00376. Iteration 1 RMS(Cart)= 0.01018186 RMS(Int)= 0.00006012 Iteration 2 RMS(Cart)= 0.00005676 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65773 0.00025 -0.00001 0.00241 0.00240 2.66013 R2 2.66913 -0.00240 0.00006 -0.01249 -0.01243 2.65670 R3 1.90991 0.00005 0.00000 0.00195 0.00196 1.91186 R4 2.66288 -0.00050 0.00003 0.00327 0.00330 2.66618 R5 2.65648 0.00067 -0.00002 0.00606 0.00603 2.66251 R6 1.90987 0.00014 0.00000 0.00206 0.00207 1.91193 R7 1.90988 0.00013 0.00000 0.00206 0.00207 1.91195 R8 2.66865 -0.00227 0.00006 -0.01140 -0.01134 2.65732 R9 1.90991 0.00008 0.00000 0.00200 0.00200 1.91191 R10 2.65592 0.00081 -0.00002 0.00684 0.00682 2.66274 R11 1.90991 0.00008 0.00000 0.00200 0.00200 1.91191 R12 2.65729 0.00039 -0.00002 0.00362 0.00360 2.66089 R13 1.90990 0.00007 0.00000 0.00197 0.00197 1.91187 R14 2.66323 -0.00057 0.00003 0.00314 0.00317 2.66641 R15 1.90986 0.00015 0.00000 0.00207 0.00207 1.91193 R16 1.90988 0.00013 0.00000 0.00207 0.00207 1.91195 A1 2.20339 -0.00002 -0.00001 -0.00342 -0.00347 2.19992 A2 1.92074 0.00033 -0.00001 -0.00080 -0.00084 1.91990 A3 1.92262 -0.00035 0.00000 -0.00312 -0.00313 1.91949 A4 2.20319 -0.00007 -0.00001 -0.00291 -0.00294 2.20025 A5 1.92177 -0.00011 0.00000 -0.00092 -0.00093 1.92084 A6 1.92045 0.00022 -0.00001 -0.00004 -0.00006 1.92039 A7 2.20314 -0.00006 -0.00001 -0.00297 -0.00301 2.20013 A8 1.92047 0.00017 -0.00001 -0.00032 -0.00034 1.92013 A9 1.92151 -0.00008 0.00000 -0.00087 -0.00088 1.92063 A10 2.20328 -0.00005 -0.00001 -0.00335 -0.00339 2.19989 A11 1.92044 0.00039 -0.00001 -0.00018 -0.00021 1.92022 A12 1.92225 -0.00036 0.00000 -0.00282 -0.00283 1.91942 A13 2.20326 -0.00004 -0.00001 -0.00332 -0.00336 2.19990 A14 1.92230 -0.00040 0.00000 -0.00292 -0.00293 1.91936 A15 1.92034 0.00042 -0.00001 -0.00005 -0.00008 1.92026 A16 2.20336 -0.00005 -0.00001 -0.00339 -0.00344 2.19993 A17 1.92255 -0.00033 0.00000 -0.00295 -0.00296 1.91958 A18 1.92067 0.00035 -0.00001 -0.00064 -0.00068 1.91999 A19 2.20318 -0.00009 -0.00001 -0.00290 -0.00294 2.20025 A20 1.92037 0.00026 -0.00001 0.00009 0.00007 1.92043 A21 1.92183 -0.00014 0.00000 -0.00098 -0.00098 1.92085 A22 2.20316 -0.00009 -0.00001 -0.00301 -0.00304 2.20012 A23 1.92043 0.00020 -0.00001 -0.00022 -0.00024 1.92019 A24 1.92158 -0.00010 0.00000 -0.00094 -0.00095 1.92063 D1 1.12302 0.00027 0.00004 0.01033 0.01037 1.13339 D2 -1.25236 0.00025 0.00009 0.01619 0.01627 -1.23609 D3 -1.25507 0.00044 0.00007 0.02150 0.02158 -1.23349 D4 2.65273 0.00041 0.00012 0.02736 0.02748 2.68022 D5 -1.12477 -0.00008 -0.00005 -0.00694 -0.00699 -1.13176 D6 1.25131 0.00005 -0.00009 -0.01553 -0.01562 1.23569 D7 1.25265 -0.00001 -0.00009 -0.01731 -0.01739 1.23526 D8 -2.65445 0.00012 -0.00013 -0.02590 -0.02602 -2.68047 D9 -1.12249 -0.00012 -0.00004 -0.01287 -0.01290 -1.13540 D10 1.25252 -0.00001 -0.00009 -0.01854 -0.01862 1.23390 D11 1.25293 0.00002 -0.00009 -0.01802 -0.01810 1.23483 D12 -2.65523 0.00013 -0.00014 -0.02369 -0.02382 -2.67906 D13 1.12274 0.00027 0.00004 0.01079 0.01083 1.13357 D14 -1.25410 0.00042 0.00007 0.02042 0.02050 -1.23360 D15 -1.25315 0.00025 0.00009 0.01624 0.01633 -1.23682 D16 2.65320 0.00040 0.00012 0.02587 0.02600 2.67920 D17 -1.12499 -0.00008 -0.00005 -0.00615 -0.00620 -1.13119 D18 1.25216 0.00001 -0.00009 -0.01595 -0.01603 1.23613 D19 1.25122 0.00003 -0.00009 -0.01486 -0.01495 1.23627 D20 -2.65482 0.00012 -0.00013 -0.02466 -0.02478 -2.67960 D21 1.12272 0.00027 0.00004 0.01085 0.01089 1.13361 D22 -1.25314 0.00026 0.00009 0.01621 0.01630 -1.23684 D23 -1.25405 0.00043 0.00008 0.02044 0.02052 -1.23353 D24 2.65328 0.00041 0.00012 0.02580 0.02593 2.67921 D25 1.12332 0.00026 0.00004 0.00924 0.00928 1.13260 D26 -1.25215 0.00026 0.00009 0.01511 0.01520 -1.23695 D27 -1.25449 0.00042 0.00008 0.01984 0.01992 -1.23457 D28 2.65322 0.00041 0.00012 0.02572 0.02584 2.67907 D29 -1.12272 -0.00011 -0.00004 -0.01210 -0.01213 -1.13486 D30 1.25235 0.00000 -0.00009 -0.01773 -0.01781 1.23454 D31 1.25263 0.00004 -0.00009 -0.01710 -0.01718 1.23545 D32 -2.65549 0.00015 -0.00014 -0.02272 -0.02285 -2.67834 Item Value Threshold Converged? Maximum Force 0.002403 0.000015 NO RMS Force 0.000476 0.000010 NO Maximum Displacement 0.027456 0.000060 NO RMS Displacement 0.010196 0.000040 NO Predicted change in Energy=-8.378963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.670305 0.605003 -0.184623 2 7 0 0.606192 1.666943 -0.186585 3 7 0 -0.753154 1.606384 0.186366 4 7 0 1.609826 0.750513 0.184879 5 7 0 -1.609940 -0.750093 0.184875 6 7 0 1.670489 -0.604913 -0.184603 7 7 0 -0.606500 -1.666884 -0.186675 8 7 0 0.753019 -1.606652 0.186159 9 1 0 -0.852603 1.819719 1.170366 10 1 0 0.686505 1.888890 -1.170419 11 1 0 -1.891283 0.685475 -1.168625 12 1 0 1.823116 0.850400 1.168824 13 1 0 -1.823124 -0.849791 1.168862 14 1 0 1.892158 -0.685513 -1.168443 15 1 0 0.852580 -1.820541 1.170030 16 1 0 -0.686979 -1.888941 -1.170471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.512003 0.000000 3 N 1.407679 1.410880 0.000000 4 N 3.304082 1.408939 2.513203 0.000000 5 N 1.405865 3.300195 2.507402 3.552282 0.000000 6 N 3.553139 2.508796 3.301741 1.406192 3.304361 7 N 2.508616 3.547538 3.297719 3.300600 1.409059 8 N 3.301726 3.298018 3.548542 2.508056 2.513417 9 H 1.995036 1.998185 1.011760 2.859710 2.854590 10 H 2.859145 1.011750 1.998323 1.996311 3.751628 11 H 1.011715 2.857458 1.994846 3.754193 1.992981 12 H 3.754468 1.996192 2.859004 1.011740 3.913516 13 H 1.992913 3.751369 2.853582 3.913354 1.011740 14 H 3.914649 2.855136 3.753129 1.993330 3.755041 15 H 3.752771 3.750154 3.910216 2.855566 2.860138 16 H 2.856323 3.909557 3.750024 3.752200 1.996445 6 7 8 9 10 6 N 0.000000 7 N 2.512462 0.000000 8 N 1.408083 1.411001 0.000000 9 H 3.752435 3.749471 3.909821 0.000000 10 H 2.856416 3.909366 3.750139 2.802305 0.000000 11 H 3.914028 2.854555 3.752548 2.799330 2.844855 12 H 1.993237 3.751950 2.854442 2.845883 2.800430 13 H 3.754619 1.996321 2.859205 2.840458 4.389858 14 H 1.011719 2.858365 1.995265 4.390892 2.842738 15 H 1.995434 1.998292 1.011762 4.019843 4.389209 16 H 2.859776 1.011752 1.998431 4.388748 4.019759 11 12 13 14 15 11 H 0.000000 12 H 4.391768 0.000000 13 H 2.797416 4.023148 0.000000 14 H 4.024181 2.797609 4.392415 0.000000 15 H 4.390695 2.841807 2.846357 2.799547 0.000000 16 H 2.842176 4.390543 2.800560 2.846084 2.802296 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.703853 0.502674 0.184602 2 7 0 -0.504128 1.700580 0.186565 3 7 0 0.849053 1.557779 -0.186387 4 7 0 -1.561437 0.846636 -0.184900 5 7 0 1.561503 -0.846276 -0.184896 6 7 0 -1.704105 -0.502625 0.184582 7 7 0 0.504365 -1.700592 0.186654 8 7 0 -0.849007 -1.558107 -0.186180 9 1 0 0.961243 1.764698 -1.170387 10 1 0 -0.570846 1.926985 1.170398 11 1 0 1.929300 0.569611 1.168605 12 1 0 -1.768284 0.959261 -1.168845 13 1 0 1.768256 -0.958706 -1.168883 14 1 0 -1.930250 -0.569648 1.168422 15 1 0 -0.961344 -1.765571 -1.170050 16 1 0 0.571244 -1.927116 1.170450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4382505 2.4282383 1.3105483 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.5545925638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707993 0.000015 -0.000007 0.706219 Ang= 89.86 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681890855 A.U. after 11 cycles NFock= 11 Conv=0.85D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000504240 0.000980665 -0.001459365 2 7 -0.000701303 0.000240156 0.000145217 3 7 0.001091856 0.000698490 0.000188241 4 7 0.000026703 0.001275223 0.001063477 5 7 0.000013088 -0.001492080 0.001120165 6 7 0.000367180 -0.000983253 -0.001274100 7 7 0.000786937 -0.000222725 0.000205484 8 7 -0.001030711 -0.000537530 0.000052112 9 1 0.000272419 -0.000055527 -0.000780611 10 1 -0.000213451 -0.000151905 0.000783952 11 1 -0.000005514 0.000154264 0.000705641 12 1 -0.000126125 0.000194010 -0.000732072 13 1 0.000124367 -0.000226524 -0.000732040 14 1 -0.000042974 -0.000139941 0.000710374 15 1 -0.000270529 0.000097047 -0.000781558 16 1 0.000212297 0.000169631 0.000785081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492080 RMS 0.000671665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871785 RMS 0.000457490 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 DE= -3.74D-05 DEPred=-8.38D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.08D-01 DXMaxT set to 1.50D+00 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00394 0.00395 0.00595 Eigenvalues --- 0.01240 0.01245 0.01426 0.01434 0.01465 Eigenvalues --- 0.02564 0.02678 0.02685 0.07099 0.07100 Eigenvalues --- 0.07100 0.08650 0.09385 0.09397 0.09809 Eigenvalues --- 0.09833 0.11594 0.14049 0.14227 0.14237 Eigenvalues --- 0.14237 0.14244 0.16361 0.16370 0.22804 Eigenvalues --- 0.22882 0.22888 0.26135 0.32171 0.42954 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.31146917D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65062 0.34938 Iteration 1 RMS(Cart)= 0.00447045 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66013 0.00075 -0.00084 0.00905 0.00822 2.66835 R2 2.65670 0.00187 0.00434 0.00450 0.00884 2.66554 R3 1.91186 -0.00067 -0.00068 -0.00078 -0.00147 1.91040 R4 2.66618 -0.00110 -0.00115 -0.01128 -0.01244 2.65374 R5 2.66251 -0.00001 -0.00211 0.00449 0.00239 2.66490 R6 1.91193 -0.00081 -0.00072 -0.00089 -0.00162 1.91032 R7 1.91195 -0.00080 -0.00072 -0.00088 -0.00160 1.91035 R8 2.65732 0.00166 0.00396 0.00327 0.00723 2.66454 R9 1.91191 -0.00072 -0.00070 -0.00082 -0.00152 1.91039 R10 2.66274 -0.00007 -0.00238 0.00477 0.00239 2.66513 R11 1.91191 -0.00072 -0.00070 -0.00081 -0.00151 1.91040 R12 2.66089 0.00049 -0.00126 0.00734 0.00608 2.66697 R13 1.91187 -0.00069 -0.00069 -0.00079 -0.00148 1.91039 R14 2.66641 -0.00120 -0.00111 -0.01265 -0.01376 2.65264 R15 1.91193 -0.00082 -0.00072 -0.00090 -0.00162 1.91031 R16 1.91195 -0.00081 -0.00072 -0.00089 -0.00161 1.91034 A1 2.19992 -0.00006 0.00121 -0.00116 0.00006 2.19998 A2 1.91990 -0.00008 0.00029 0.00091 0.00121 1.92110 A3 1.91949 0.00018 0.00109 -0.00023 0.00086 1.92036 A4 2.20025 0.00004 0.00103 -0.00167 -0.00064 2.19961 A5 1.92084 -0.00018 0.00032 -0.00242 -0.00210 1.91874 A6 1.92039 0.00007 0.00002 0.00000 0.00003 1.92042 A7 2.20013 0.00002 0.00105 -0.00157 -0.00052 2.19961 A8 1.92013 0.00018 0.00012 0.00058 0.00070 1.92083 A9 1.92063 -0.00024 0.00031 -0.00237 -0.00207 1.91856 A10 2.19989 0.00002 0.00118 -0.00121 -0.00002 2.19987 A11 1.92022 -0.00019 0.00007 0.00034 0.00042 1.92064 A12 1.91942 0.00020 0.00099 -0.00044 0.00055 1.91997 A13 2.19990 -0.00001 0.00117 -0.00121 -0.00003 2.19987 A14 1.91936 0.00024 0.00102 -0.00034 0.00069 1.92005 A15 1.92026 -0.00021 0.00003 0.00039 0.00042 1.92068 A16 2.19993 0.00001 0.00120 -0.00113 0.00008 2.20001 A17 1.91958 0.00015 0.00104 -0.00036 0.00068 1.92026 A18 1.91999 -0.00012 0.00024 0.00074 0.00098 1.92097 A19 2.20025 0.00007 0.00103 -0.00166 -0.00063 2.19962 A20 1.92043 0.00006 -0.00002 0.00003 0.00000 1.92044 A21 1.92085 -0.00019 0.00034 -0.00256 -0.00222 1.91863 A22 2.20012 0.00008 0.00106 -0.00156 -0.00049 2.19962 A23 1.92019 0.00013 0.00008 0.00042 0.00050 1.92070 A24 1.92063 -0.00025 0.00033 -0.00253 -0.00220 1.91843 D1 1.13339 -0.00007 -0.00362 0.00411 0.00048 1.13387 D2 -1.23609 0.00009 -0.00569 0.00949 0.00380 -1.23229 D3 -1.23349 -0.00020 -0.00754 0.00471 -0.00284 -1.23633 D4 2.68022 -0.00005 -0.00960 0.01009 0.00048 2.68070 D5 -1.13176 0.00005 0.00244 -0.00578 -0.00334 -1.13510 D6 1.23569 0.00001 0.00546 -0.00711 -0.00166 1.23403 D7 1.23526 0.00009 0.00608 -0.00597 0.00010 1.23536 D8 -2.68047 0.00005 0.00909 -0.00730 0.00178 -2.67869 D9 -1.13540 0.00010 0.00451 -0.00050 0.00400 -1.13140 D10 1.23390 0.00009 0.00651 -0.00483 0.00167 1.23557 D11 1.23483 0.00003 0.00633 -0.00606 0.00026 1.23509 D12 -2.67906 0.00002 0.00832 -0.01039 -0.00207 -2.68112 D13 1.13357 -0.00007 -0.00378 0.00449 0.00070 1.13427 D14 -1.23360 -0.00019 -0.00716 0.00634 -0.00083 -1.23443 D15 -1.23682 0.00009 -0.00571 0.01091 0.00520 -1.23162 D16 2.67920 -0.00003 -0.00908 0.01275 0.00366 2.68286 D17 -1.13119 0.00003 0.00217 -0.00728 -0.00512 -1.13631 D18 1.23613 0.00006 0.00560 -0.00791 -0.00231 1.23381 D19 1.23627 0.00001 0.00522 -0.00885 -0.00363 1.23264 D20 -2.67960 0.00004 0.00866 -0.00948 -0.00083 -2.68042 D21 1.13361 -0.00007 -0.00380 0.00439 0.00059 1.13419 D22 -1.23684 0.00009 -0.00570 0.01100 0.00530 -1.23154 D23 -1.23353 -0.00019 -0.00717 0.00598 -0.00119 -1.23472 D24 2.67921 -0.00003 -0.00906 0.01259 0.00353 2.68274 D25 1.13260 -0.00006 -0.00324 0.00613 0.00289 1.13549 D26 -1.23695 0.00009 -0.00531 0.01200 0.00669 -1.23026 D27 -1.23457 -0.00018 -0.00696 0.00715 0.00018 -1.23439 D28 2.67907 -0.00003 -0.00903 0.01302 0.00399 2.68305 D29 -1.13486 0.00009 0.00424 -0.00185 0.00238 -1.13248 D30 1.23454 0.00007 0.00622 -0.00668 -0.00046 1.23408 D31 1.23545 0.00002 0.00600 -0.00754 -0.00154 1.23390 D32 -2.67834 0.00000 0.00798 -0.01237 -0.00439 -2.68273 Item Value Threshold Converged? Maximum Force 0.001872 0.000015 NO RMS Force 0.000457 0.000010 NO Maximum Displacement 0.010222 0.000060 NO RMS Displacement 0.004472 0.000040 NO Predicted change in Energy=-4.080278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.667755 0.605714 -0.186880 2 7 0 0.604333 1.671608 -0.184694 3 7 0 -0.749100 1.611504 0.184986 4 7 0 1.607231 0.752397 0.186680 5 7 0 -1.607063 -0.753147 0.186545 6 7 0 1.667318 -0.605852 -0.187075 7 7 0 -0.603475 -1.671777 -0.184868 8 7 0 0.749265 -1.611080 0.185040 9 1 0 -0.847433 1.824454 1.168311 10 1 0 0.683575 1.891992 -1.168086 11 1 0 -1.889961 0.685047 -1.169901 12 1 0 1.819950 0.850227 1.170129 13 1 0 -1.820214 -0.851546 1.169847 14 1 0 1.888374 -0.684825 -1.170379 15 1 0 0.847171 -1.822917 1.168642 16 1 0 -0.682220 -1.891801 -1.168379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.509685 0.000000 3 N 1.412029 1.404299 0.000000 4 N 3.299485 1.410203 2.508060 0.000000 5 N 1.410544 3.302655 2.515487 3.549415 0.000000 6 N 3.548324 2.513318 3.300632 1.410016 3.298917 7 N 2.513894 3.554860 3.307255 3.301801 1.410325 8 N 3.300680 3.306622 3.553891 2.514385 2.507654 9 H 1.998699 1.990378 1.010913 2.852767 2.860932 10 H 2.854125 1.010895 1.990486 1.996800 3.752174 11 H 1.010939 2.857524 1.998901 3.751693 1.997093 12 H 3.750380 1.996982 2.854832 1.010936 3.909305 13 H 1.996887 3.752268 2.860743 3.909812 1.010939 14 H 3.908812 2.858866 3.750521 1.996561 3.750198 15 H 3.749739 3.755289 3.912915 2.859053 2.851698 16 H 2.858706 3.914172 3.756224 3.750941 1.996919 6 7 8 9 10 6 N 0.000000 7 N 2.508526 0.000000 8 N 1.411302 1.403718 0.000000 9 H 3.750657 3.756892 3.913969 0.000000 10 H 2.858209 3.914546 3.755899 2.794154 0.000000 11 H 3.909808 2.860063 3.751477 2.802204 2.842500 12 H 1.996364 3.750935 2.859161 2.839727 2.800692 13 H 3.750264 1.997119 2.854638 2.847329 4.388837 14 H 1.010934 2.855630 1.998169 4.387549 2.844562 15 H 1.997964 1.989776 1.010907 4.021815 4.391767 16 H 2.852534 1.010894 1.989899 4.392945 4.022746 11 12 13 14 15 11 H 0.000000 12 H 4.389358 0.000000 13 H 2.800072 4.018311 0.000000 14 H 4.019001 2.799829 4.388402 0.000000 15 H 4.387546 2.844645 2.838750 2.801853 0.000000 16 H 2.845837 4.387277 2.800797 2.839851 2.793824 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.510123 -1.699523 0.186854 2 7 0 1.703273 0.508396 0.184667 3 7 0 1.566438 -0.839443 -0.185012 4 7 0 0.842473 1.561856 -0.186707 5 7 0 -0.843102 -1.561793 -0.186571 6 7 0 -0.510175 1.698947 0.187049 7 7 0 -1.703283 -0.507678 0.184842 8 7 0 -1.565895 0.839436 -0.185066 9 1 0 1.773463 -0.949705 -1.168337 10 1 0 1.927800 0.575000 1.168060 11 1 0 0.576715 -1.925874 1.169874 12 1 0 0.952221 1.768679 -1.170155 13 1 0 -0.953442 -1.769015 -1.169873 14 1 0 -0.576472 1.924129 1.170353 15 1 0 -1.771833 0.949208 -1.168669 16 1 0 -1.927422 -0.573806 1.168353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4379979 2.4257222 1.3097751 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4609121195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.45D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708457 0.000001 0.000002 0.705754 Ang= 89.78 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681868702 A.U. after 10 cycles NFock= 10 Conv=0.54D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000655605 -0.000153378 0.001504741 2 7 0.001897643 -0.000231476 -0.000566391 3 7 -0.002510874 -0.000992161 0.000105031 4 7 -0.000094839 -0.000481538 -0.000901564 5 7 0.000088313 0.000781647 -0.001066926 6 7 -0.000371681 0.000171857 0.001181875 7 7 -0.002290372 0.000267859 -0.000690393 8 7 0.002525552 0.000720602 0.000443401 9 1 -0.000627442 -0.000168152 -0.000050389 10 1 0.000538528 0.000026265 0.000029742 11 1 0.000196487 0.000093690 0.000126110 12 1 -0.000055180 0.000054824 -0.000108785 13 1 0.000086792 -0.000019891 -0.000111681 14 1 -0.000110913 -0.000113110 0.000121892 15 1 0.000661676 0.000085459 -0.000044141 16 1 -0.000589295 -0.000042496 0.000027477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525552 RMS 0.000828040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841968 RMS 0.000564077 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 DE= 2.22D-05 DEPred=-4.08D-05 R=-5.43D-01 Trust test=-5.43D-01 RLast= 3.04D-02 DXMaxT set to 7.50D-01 ITU= -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00395 0.00396 0.00570 Eigenvalues --- 0.01242 0.01248 0.01427 0.01437 0.01491 Eigenvalues --- 0.02616 0.02683 0.02692 0.07099 0.07100 Eigenvalues --- 0.07100 0.09349 0.09383 0.09799 0.09826 Eigenvalues --- 0.11169 0.13672 0.14222 0.14233 0.14235 Eigenvalues --- 0.14242 0.16354 0.16368 0.21193 0.22776 Eigenvalues --- 0.22883 0.22890 0.27317 0.33881 0.40794 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47689 0.47829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.40470474D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30133 0.47402 0.22465 Iteration 1 RMS(Cart)= 0.00349080 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66835 -0.00147 -0.00628 0.00011 -0.00617 2.66218 R2 2.66554 -0.00128 -0.00339 -0.00026 -0.00365 2.66189 R3 1.91040 -0.00016 0.00058 -0.00114 -0.00056 1.90984 R4 2.65374 0.00245 0.00795 0.00059 0.00854 2.66228 R5 2.66490 -0.00038 -0.00302 0.00063 -0.00239 2.66251 R6 1.91032 0.00002 0.00066 -0.00113 -0.00047 1.90985 R7 1.91035 -0.00002 0.00065 -0.00115 -0.00049 1.90985 R8 2.66454 -0.00092 -0.00250 0.00021 -0.00230 2.66225 R9 1.91039 -0.00011 0.00061 -0.00115 -0.00054 1.90986 R10 2.66513 -0.00044 -0.00320 0.00047 -0.00273 2.66240 R11 1.91040 -0.00012 0.00061 -0.00115 -0.00054 1.90985 R12 2.66697 -0.00098 -0.00506 0.00076 -0.00429 2.66268 R13 1.91039 -0.00013 0.00059 -0.00114 -0.00054 1.90985 R14 2.65264 0.00284 0.00890 0.00123 0.01013 2.66278 R15 1.91031 0.00003 0.00067 -0.00113 -0.00046 1.90985 R16 1.91034 0.00000 0.00066 -0.00114 -0.00048 1.90986 A1 2.19998 0.00017 0.00074 -0.00002 0.00072 2.20070 A2 1.92110 -0.00018 -0.00065 -0.00028 -0.00093 1.92017 A3 1.92036 -0.00006 0.00010 -0.00027 -0.00017 1.92018 A4 2.19961 -0.00001 0.00110 -0.00004 0.00107 2.20068 A5 1.91874 0.00038 0.00168 -0.00018 0.00150 1.92024 A6 1.92042 -0.00033 0.00000 -0.00021 -0.00021 1.92021 A7 2.19961 0.00008 0.00104 -0.00002 0.00102 2.20063 A8 1.92083 -0.00049 -0.00041 -0.00031 -0.00072 1.92012 A9 1.91856 0.00045 0.00164 -0.00025 0.00139 1.91995 A10 2.19987 0.00003 0.00077 -0.00002 0.00075 2.20063 A11 1.92064 -0.00002 -0.00024 -0.00025 -0.00049 1.92015 A12 1.91997 -0.00008 0.00025 -0.00028 -0.00002 1.91995 A13 2.19987 0.00010 0.00078 -0.00002 0.00076 2.20063 A14 1.92005 -0.00013 0.00018 -0.00033 -0.00015 1.91990 A15 1.92068 -0.00002 -0.00028 -0.00028 -0.00056 1.92013 A16 2.20001 0.00002 0.00071 -0.00004 0.00068 2.20069 A17 1.92026 -0.00001 0.00019 -0.00023 -0.00004 1.92022 A18 1.92097 -0.00010 -0.00054 -0.00022 -0.00076 1.92022 A19 2.19962 -0.00006 0.00110 -0.00005 0.00106 2.20068 A20 1.92044 -0.00035 -0.00002 -0.00023 -0.00024 1.92019 A21 1.91863 0.00045 0.00177 -0.00012 0.00165 1.92028 A22 2.19962 -0.00007 0.00103 -0.00003 0.00101 2.20063 A23 1.92070 -0.00042 -0.00030 -0.00023 -0.00052 1.92017 A24 1.91843 0.00051 0.00175 -0.00017 0.00158 1.92001 D1 1.13387 -0.00016 -0.00267 0.00060 -0.00206 1.13181 D2 -1.23229 -0.00036 -0.00631 0.00150 -0.00481 -1.23710 D3 -1.23633 -0.00001 -0.00287 0.00152 -0.00135 -1.23768 D4 2.68070 -0.00022 -0.00651 0.00242 -0.00409 2.67661 D5 -1.13510 0.00005 0.00390 -0.00056 0.00334 -1.13176 D6 1.23403 -0.00006 0.00467 -0.00155 0.00311 1.23714 D7 1.23536 -0.00014 0.00384 -0.00148 0.00235 1.23772 D8 -2.67869 -0.00024 0.00460 -0.00247 0.00213 -2.67656 D9 -1.13140 -0.00001 0.00010 -0.00019 -0.00008 -1.13148 D10 1.23557 -0.00015 0.00302 -0.00111 0.00191 1.23748 D11 1.23509 -0.00006 0.00388 -0.00086 0.00302 1.23811 D12 -2.68112 -0.00019 0.00680 -0.00178 0.00501 -2.67611 D13 1.13427 -0.00016 -0.00292 -0.00002 -0.00295 1.13133 D14 -1.23443 -0.00004 -0.00402 0.00085 -0.00318 -1.23761 D15 -1.23162 -0.00038 -0.00730 0.00064 -0.00666 -1.23828 D16 2.68286 -0.00025 -0.00840 0.00151 -0.00689 2.67597 D17 -1.13631 0.00007 0.00497 0.00003 0.00500 -1.13131 D18 1.23381 -0.00011 0.00522 -0.00075 0.00447 1.23828 D19 1.23264 -0.00004 0.00590 -0.00083 0.00507 1.23770 D20 -2.68042 -0.00021 0.00614 -0.00161 0.00454 -2.67589 D21 1.13419 -0.00016 -0.00285 0.00000 -0.00285 1.13134 D22 -1.23154 -0.00039 -0.00737 0.00059 -0.00678 -1.23832 D23 -1.23472 -0.00002 -0.00378 0.00101 -0.00277 -1.23749 D24 2.68274 -0.00025 -0.00829 0.00159 -0.00670 2.67604 D25 1.13549 -0.00018 -0.00410 -0.00021 -0.00431 1.13118 D26 -1.23026 -0.00040 -0.00809 0.00045 -0.00764 -1.23789 D27 -1.23439 -0.00004 -0.00460 0.00058 -0.00403 -1.23841 D28 2.68305 -0.00025 -0.00859 0.00123 -0.00736 2.67570 D29 -1.13248 0.00001 0.00106 0.00036 0.00142 -1.13105 D30 1.23408 -0.00011 0.00432 -0.00032 0.00400 1.23808 D31 1.23390 -0.00005 0.00494 -0.00026 0.00468 1.23858 D32 -2.68273 -0.00017 0.00820 -0.00094 0.00726 -2.67547 Item Value Threshold Converged? Maximum Force 0.002842 0.000015 NO RMS Force 0.000564 0.000010 NO Maximum Displacement 0.009859 0.000060 NO RMS Displacement 0.003491 0.000040 NO Predicted change in Energy=-4.506908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669326 0.605847 -0.185398 2 7 0 0.605794 1.669444 -0.185206 3 7 0 -0.752083 1.608786 0.185279 4 7 0 1.608928 0.752067 0.185264 5 7 0 -1.609010 -0.751804 0.185187 6 7 0 1.669500 -0.605773 -0.185302 7 7 0 -0.606135 -1.669367 -0.185297 8 7 0 0.752033 -1.608956 0.185160 9 1 0 -0.852297 1.823165 1.167834 10 1 0 0.686796 1.892692 -1.167553 11 1 0 -1.892070 0.686729 -1.167868 12 1 0 1.823558 0.852225 1.167771 13 1 0 -1.823488 -0.851812 1.167742 14 1 0 1.892708 -0.686708 -1.167664 15 1 0 0.852388 -1.823857 1.167589 16 1 0 -0.687296 -1.892678 -1.167618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511455 0.000000 3 N 1.408766 1.408818 0.000000 4 N 3.302380 1.408938 2.511641 0.000000 5 N 1.408613 3.302271 2.511317 3.552007 0.000000 6 N 3.551870 2.511590 3.302373 1.408800 3.302608 7 N 2.511370 3.551961 3.302259 3.302599 1.408879 8 N 3.302370 3.302493 3.551933 2.511713 2.511819 9 H 1.995153 1.995088 1.010651 2.858377 2.858089 10 H 2.858655 1.010647 1.995277 1.995361 3.754197 11 H 1.010645 2.858440 1.995186 3.753960 1.995059 12 H 3.753931 1.995330 2.858601 1.010652 3.914193 13 H 1.994875 3.753480 2.857916 3.913971 1.010651 14 H 3.914541 2.858815 3.754287 1.995249 3.754527 15 H 3.754075 3.754199 3.914371 2.858794 2.858827 16 H 2.858630 3.914834 3.754301 3.754678 1.995303 6 7 8 9 10 6 N 0.000000 7 N 2.511921 0.000000 8 N 1.409030 1.409080 0.000000 9 H 3.753689 3.753577 3.913947 0.000000 10 H 2.858820 3.914686 3.754415 2.797798 0.000000 11 H 3.914176 2.858368 3.753949 2.797877 2.846910 12 H 1.995069 3.754014 2.858514 2.846563 2.797952 13 H 3.753962 1.995259 2.858679 2.845824 4.391746 14 H 1.010647 2.859175 1.995448 4.391932 2.847372 15 H 1.995424 1.995358 1.010654 4.025757 4.392385 16 H 2.859293 1.010648 1.995538 4.391930 4.027053 11 12 13 14 15 11 H 0.000000 12 H 4.391866 0.000000 13 H 2.797657 4.025504 0.000000 14 H 4.026273 2.797741 4.392208 0.000000 15 H 4.391976 2.846856 2.846960 2.797996 0.000000 16 H 2.846896 4.392370 2.797899 2.847943 2.797955 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.497405 -0.954649 0.185367 2 7 0 0.954674 -1.497526 0.185175 3 7 0 -0.383849 -1.733888 -0.185309 4 7 0 1.734073 -0.383796 -0.185294 5 7 0 -1.734052 0.383579 -0.185218 6 7 0 1.497636 0.954672 0.185272 7 7 0 -0.954945 1.497434 0.185266 8 7 0 0.383808 1.734099 -0.185190 9 1 0 -0.434997 -1.964939 -1.167864 10 1 0 1.082328 -1.697790 1.167523 11 1 0 -1.697203 -1.082076 1.167837 12 1 0 1.965358 -0.434835 -1.167801 13 1 0 -1.965155 0.434504 -1.167773 14 1 0 1.697876 1.082251 1.167634 15 1 0 0.434980 1.965692 -1.167620 16 1 0 -1.082767 1.697724 1.167587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4316765 2.4314264 1.3092471 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4503506738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797722 0.000005 -0.000002 0.603026 Ang= 74.17 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681903890 A.U. after 10 cycles NFock= 10 Conv=0.34D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014090 0.000035460 0.000150541 2 7 0.000014949 -0.000084784 0.000252487 3 7 0.000073975 -0.000033216 -0.000209370 4 7 -0.000098288 -0.000021250 -0.000247335 5 7 0.000100615 -0.000086406 -0.000183864 6 7 -0.000123139 -0.000045395 0.000270214 7 7 0.000147991 0.000068230 0.000304297 8 7 -0.000091769 0.000134195 -0.000343700 9 1 -0.000036710 0.000053685 0.000162218 10 1 0.000017675 0.000039333 -0.000159362 11 1 -0.000060541 0.000030629 -0.000161875 12 1 0.000034746 0.000041732 0.000161991 13 1 -0.000047954 -0.000053867 0.000163325 14 1 0.000029164 -0.000023218 -0.000160455 15 1 0.000020217 -0.000021912 0.000159447 16 1 0.000004979 -0.000033217 -0.000158560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343700 RMS 0.000133207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194425 RMS 0.000067024 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 DE= -3.52D-05 DEPred=-4.51D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.2613D+00 9.2350D-02 Trust test= 7.81D-01 RLast= 3.08D-02 DXMaxT set to 7.50D-01 ITU= 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00394 0.00398 0.00682 Eigenvalues --- 0.01240 0.01240 0.01427 0.01427 0.01485 Eigenvalues --- 0.02674 0.02678 0.02781 0.07100 0.07100 Eigenvalues --- 0.07103 0.09362 0.09380 0.09836 0.09837 Eigenvalues --- 0.11233 0.13716 0.14236 0.14237 0.14245 Eigenvalues --- 0.14245 0.16369 0.16374 0.22769 0.22883 Eigenvalues --- 0.22883 0.23710 0.31507 0.37292 0.41267 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47691 0.47844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.22411147D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.59240 0.11405 0.18114 0.11240 Iteration 1 RMS(Cart)= 0.00075101 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66218 0.00003 -0.00017 0.00053 0.00036 2.66254 R2 2.66189 0.00010 0.00029 0.00032 0.00061 2.66250 R3 1.90984 0.00017 0.00044 -0.00009 0.00034 1.91019 R4 2.66228 -0.00003 -0.00020 0.00064 0.00044 2.66272 R5 2.66251 -0.00009 -0.00040 0.00001 -0.00039 2.66211 R6 1.90985 0.00017 0.00043 -0.00009 0.00034 1.91019 R7 1.90985 0.00017 0.00044 -0.00009 0.00035 1.91020 R8 2.66225 -0.00004 0.00009 -0.00059 -0.00051 2.66174 R9 1.90986 0.00017 0.00044 -0.00010 0.00034 1.91019 R10 2.66240 -0.00006 -0.00035 0.00023 -0.00013 2.66227 R11 1.90985 0.00017 0.00044 -0.00010 0.00035 1.91020 R12 2.66268 -0.00016 -0.00044 -0.00075 -0.00119 2.66149 R13 1.90985 0.00016 0.00044 -0.00010 0.00033 1.91018 R14 2.66278 -0.00019 -0.00045 -0.00052 -0.00096 2.66181 R15 1.90985 0.00016 0.00043 -0.00010 0.00033 1.91018 R16 1.90986 0.00016 0.00044 -0.00010 0.00033 1.91019 A1 2.20070 -0.00003 0.00008 0.00003 0.00011 2.20081 A2 1.92017 0.00000 0.00012 -0.00011 0.00002 1.92019 A3 1.92018 0.00002 0.00017 -0.00010 0.00007 1.92025 A4 2.20068 0.00000 0.00008 0.00008 0.00016 2.20084 A5 1.92024 0.00000 0.00011 -0.00006 0.00005 1.92029 A6 1.92021 -0.00001 0.00008 -0.00014 -0.00005 1.92015 A7 2.20063 -0.00002 0.00007 0.00010 0.00018 2.20081 A8 1.92012 0.00001 0.00012 -0.00006 0.00007 1.92018 A9 1.91995 0.00001 0.00014 0.00002 0.00015 1.92011 A10 2.20063 0.00001 0.00008 0.00010 0.00018 2.20080 A11 1.92015 -0.00002 0.00010 -0.00011 -0.00001 1.92014 A12 1.91995 0.00001 0.00017 -0.00011 0.00005 1.92000 A13 2.20063 -0.00001 0.00008 0.00010 0.00018 2.20080 A14 1.91990 0.00003 0.00019 -0.00003 0.00016 1.92007 A15 1.92013 -0.00001 0.00011 -0.00007 0.00005 1.92017 A16 2.20069 0.00002 0.00008 0.00005 0.00014 2.20083 A17 1.92022 0.00000 0.00015 -0.00019 -0.00004 1.92018 A18 1.92022 -0.00002 0.00010 -0.00022 -0.00013 1.92009 A19 2.20068 0.00002 0.00008 0.00009 0.00017 2.20085 A20 1.92019 0.00000 0.00009 -0.00012 -0.00003 1.92016 A21 1.92028 -0.00003 0.00009 -0.00018 -0.00009 1.92019 A22 2.20063 0.00004 0.00008 0.00011 0.00019 2.20082 A23 1.92017 -0.00002 0.00009 -0.00019 -0.00009 1.92008 A24 1.92001 -0.00002 0.00011 -0.00012 -0.00001 1.91999 D1 1.13181 -0.00002 -0.00047 -0.00119 -0.00165 1.13015 D2 -1.23710 -0.00002 -0.00098 -0.00126 -0.00224 -1.23934 D3 -1.23768 -0.00002 -0.00104 -0.00089 -0.00194 -1.23961 D4 2.67661 -0.00002 -0.00156 -0.00096 -0.00253 2.67408 D5 -1.13176 0.00002 0.00040 0.00116 0.00157 -1.13019 D6 1.23714 0.00001 0.00097 0.00113 0.00211 1.23925 D7 1.23772 0.00001 0.00097 0.00087 0.00183 1.23955 D8 -2.67656 0.00000 0.00153 0.00084 0.00237 -2.67419 D9 -1.13148 0.00001 0.00031 0.00045 0.00076 -1.13072 D10 1.23748 0.00001 0.00083 0.00049 0.00132 1.23880 D11 1.23811 0.00000 0.00073 0.00021 0.00093 1.23905 D12 -2.67611 0.00000 0.00124 0.00025 0.00150 -2.67462 D13 1.13133 -0.00001 -0.00022 -0.00009 -0.00031 1.13102 D14 -1.23761 -0.00002 -0.00077 0.00015 -0.00061 -1.23822 D15 -1.23828 0.00000 -0.00065 0.00013 -0.00052 -1.23880 D16 2.67597 -0.00001 -0.00119 0.00037 -0.00082 2.67515 D17 -1.13131 0.00001 0.00016 0.00004 0.00020 -1.13111 D18 1.23828 0.00000 0.00066 -0.00056 0.00009 1.23838 D19 1.23770 0.00000 0.00068 -0.00020 0.00048 1.23818 D20 -2.67589 -0.00001 0.00118 -0.00081 0.00037 -2.67552 D21 1.13134 -0.00001 -0.00023 -0.00011 -0.00034 1.13100 D22 -1.23832 0.00000 -0.00063 0.00028 -0.00035 -1.23867 D23 -1.23749 -0.00002 -0.00083 -0.00009 -0.00092 -1.23841 D24 2.67604 -0.00001 -0.00122 0.00029 -0.00093 2.67511 D25 1.13118 -0.00001 -0.00013 0.00038 0.00024 1.13142 D26 -1.23789 0.00000 -0.00056 0.00072 0.00016 -1.23774 D27 -1.23841 -0.00001 -0.00065 0.00097 0.00032 -1.23810 D28 2.67570 0.00000 -0.00108 0.00131 0.00023 2.67593 D29 -1.13105 0.00001 0.00008 -0.00063 -0.00054 -1.13160 D30 1.23808 0.00000 0.00051 -0.00099 -0.00049 1.23759 D31 1.23858 0.00000 0.00048 -0.00099 -0.00052 1.23806 D32 -2.67547 -0.00001 0.00090 -0.00136 -0.00046 -2.67593 Item Value Threshold Converged? Maximum Force 0.000194 0.000015 NO RMS Force 0.000067 0.000010 NO Maximum Displacement 0.003093 0.000060 NO RMS Displacement 0.000751 0.000040 NO Predicted change in Energy=-7.648228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669614 0.605882 -0.184967 2 7 0 0.606196 1.669163 -0.185211 3 7 0 -0.751977 1.608937 0.185148 4 7 0 1.608964 0.751653 0.185131 5 7 0 -1.608817 -0.752245 0.185017 6 7 0 1.669269 -0.606006 -0.185123 7 7 0 -0.605524 -1.669287 -0.185372 8 7 0 0.752079 -1.608617 0.185175 9 1 0 -0.852549 1.824490 1.167598 10 1 0 0.687472 1.892680 -1.167659 11 1 0 -1.893707 0.687291 -1.167273 12 1 0 1.824008 0.852057 1.167707 13 1 0 -1.824184 -0.853101 1.167478 14 1 0 1.892481 -0.687132 -1.167650 15 1 0 0.852294 -1.823299 1.167848 16 1 0 -0.686393 -1.892470 -1.167928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511947 0.000000 3 N 1.408957 1.409051 0.000000 4 N 3.302619 1.408730 2.511767 0.000000 5 N 1.408934 3.302510 2.511843 3.551876 0.000000 6 N 3.552016 2.511279 3.302349 1.408533 3.302157 7 N 2.511709 3.551551 3.302345 3.301845 1.408812 8 N 3.302364 3.301865 3.551737 2.511001 2.511415 9 H 1.995503 1.995533 1.010835 2.859242 2.859540 10 H 2.859613 1.010827 1.995648 1.995276 3.754771 11 H 1.010827 2.859726 1.995500 3.755242 1.995523 12 H 3.754427 1.995273 2.859019 1.010832 3.914557 13 H 1.995403 3.754775 2.859411 3.914939 1.010834 14 H 3.914852 2.858643 3.754350 1.995119 3.754069 15 H 3.753804 3.753482 3.914029 2.858087 2.858353 16 H 2.859143 3.914301 3.754326 3.753774 1.995354 6 7 8 9 10 6 N 0.000000 7 N 2.511026 0.000000 8 N 1.408399 1.408571 0.000000 9 H 3.754562 3.754733 3.914870 0.000000 10 H 2.858800 3.914631 3.754119 2.798167 0.000000 11 H 3.915615 2.859546 3.755062 2.798009 2.848763 12 H 1.995004 3.753748 2.858201 2.847733 2.797953 13 H 3.754305 1.995368 2.858821 2.848433 4.393245 14 H 1.010823 2.858238 1.994940 4.392814 2.847362 15 H 1.994939 1.995033 1.010830 4.026518 4.392067 16 H 2.858328 1.010825 1.995160 4.392958 4.026768 11 12 13 14 15 11 H 0.000000 12 H 4.393254 0.000000 13 H 2.797982 4.027018 0.000000 14 H 4.027934 2.797799 4.392490 0.000000 15 H 4.392764 2.846359 2.846896 2.797752 0.000000 16 H 2.848293 4.392008 2.798031 2.846652 2.797891 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.766864 -0.182029 0.184946 2 7 0 0.182344 -1.766473 0.185190 3 7 0 -1.120482 -1.378008 -0.185168 4 7 0 1.378014 -1.120144 -0.185151 5 7 0 -1.377857 1.120614 -0.185037 6 7 0 1.766432 0.182165 0.185103 7 7 0 -0.181791 1.766361 0.185352 8 7 0 1.120375 1.377604 -0.185195 9 1 0 -1.270419 -1.562660 -1.167618 10 1 0 0.206869 -2.003040 1.167639 11 1 0 -2.004023 -0.206541 1.167253 12 1 0 1.562214 -1.269795 -1.167727 13 1 0 -1.562260 1.270783 -1.167498 14 1 0 2.002666 0.206617 1.167629 15 1 0 1.269754 1.561498 -1.167869 16 1 0 -0.206001 2.002506 1.167908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4319427 2.4314743 1.3092968 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4599264909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973107 -0.000001 0.000005 0.230355 Ang= -26.64 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681896360 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000106833 -0.000000759 0.000113040 2 7 -0.000156340 0.000003331 0.000080445 3 7 0.000093451 -0.000077846 -0.000136868 4 7 -0.000008751 0.000082674 0.000052735 5 7 -0.000003681 0.000152068 -0.000069495 6 7 0.000117018 0.000022045 -0.000136718 7 7 -0.000147425 0.000022527 -0.000023618 8 7 -0.000077816 -0.000136396 0.000130930 9 1 0.000017923 -0.000025347 0.000012205 10 1 -0.000029410 -0.000010783 -0.000014929 11 1 0.000034543 -0.000014743 -0.000016753 12 1 0.000008548 0.000023776 0.000015681 13 1 0.000014659 0.000002773 0.000013075 14 1 0.000030959 -0.000000162 -0.000020067 15 1 0.000011277 -0.000039407 0.000016902 16 1 -0.000011788 -0.000003750 -0.000016566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156340 RMS 0.000069644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227859 RMS 0.000053129 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 17 DE= 7.53D-06 DEPred=-7.65D-07 R=-9.84D+00 Trust test=-9.84D+00 RLast= 7.00D-03 DXMaxT set to 3.75D-01 ITU= -1 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00394 0.00491 0.00629 Eigenvalues --- 0.01239 0.01239 0.01410 0.01426 0.01485 Eigenvalues --- 0.02530 0.02672 0.02947 0.07099 0.07100 Eigenvalues --- 0.07142 0.09380 0.09840 0.09841 0.11228 Eigenvalues --- 0.13658 0.14120 0.14224 0.14240 0.14247 Eigenvalues --- 0.16345 0.16375 0.18895 0.22743 0.22859 Eigenvalues --- 0.22883 0.25512 0.31919 0.37091 0.43281 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47823 0.47848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.26749757D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.21732 0.48361 0.08519 0.13218 0.08170 Iteration 1 RMS(Cart)= 0.00043842 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 -0.00016 -0.00039 -0.00007 -0.00046 2.66208 R2 2.66250 -0.00015 -0.00026 -0.00012 -0.00038 2.66212 R3 1.91019 0.00001 0.00005 0.00000 0.00005 1.91024 R4 2.66272 -0.00021 -0.00051 -0.00008 -0.00059 2.66213 R5 2.66211 0.00000 0.00002 -0.00002 0.00000 2.66211 R6 1.91019 0.00001 0.00005 0.00000 0.00005 1.91024 R7 1.91020 0.00000 0.00005 0.00000 0.00005 1.91025 R8 2.66174 0.00013 0.00046 -0.00004 0.00042 2.66217 R9 1.91019 0.00002 0.00006 0.00000 0.00005 1.91025 R10 2.66227 -0.00004 -0.00015 0.00004 -0.00011 2.66216 R11 1.91020 0.00001 0.00005 0.00000 0.00005 1.91025 R12 2.66149 0.00023 0.00062 0.00003 0.00066 2.66214 R13 1.91018 0.00003 0.00006 0.00000 0.00006 1.91024 R14 2.66181 0.00010 0.00041 -0.00011 0.00030 2.66211 R15 1.91018 0.00002 0.00005 0.00000 0.00005 1.91024 R16 1.91019 0.00003 0.00006 0.00000 0.00006 1.91025 A1 2.20081 0.00007 -0.00003 0.00004 0.00001 2.20083 A2 1.92019 -0.00002 0.00008 -0.00012 -0.00004 1.92015 A3 1.92025 -0.00004 0.00007 -0.00014 -0.00007 1.92019 A4 2.20084 0.00002 -0.00007 0.00006 -0.00001 2.20083 A5 1.92029 -0.00004 0.00004 -0.00014 -0.00009 1.92019 A6 1.92015 0.00002 0.00011 -0.00011 -0.00001 1.92014 A7 2.20081 0.00005 -0.00009 0.00009 0.00000 2.20081 A8 1.92018 -0.00003 0.00004 -0.00009 -0.00005 1.92013 A9 1.92011 -0.00001 -0.00002 0.00000 -0.00002 1.92009 A10 2.20080 -0.00003 -0.00008 0.00008 0.00000 2.20081 A11 1.92014 -0.00002 0.00008 -0.00009 0.00000 1.92014 A12 1.92000 0.00004 0.00008 0.00001 0.00009 1.92009 A13 2.20080 0.00002 -0.00008 0.00009 0.00001 2.20081 A14 1.92007 0.00000 0.00001 0.00001 0.00002 1.92008 A15 1.92017 -0.00002 0.00005 -0.00007 -0.00003 1.92015 A16 2.20083 -0.00005 -0.00005 0.00004 0.00000 2.20083 A17 1.92018 0.00000 0.00014 -0.00013 0.00002 1.92020 A18 1.92009 0.00004 0.00017 -0.00011 0.00007 1.92015 A19 2.20085 -0.00003 -0.00008 0.00006 -0.00002 2.20083 A20 1.92016 0.00001 0.00009 -0.00010 -0.00001 1.92015 A21 1.92019 0.00001 0.00013 -0.00014 -0.00001 1.92018 A22 2.20082 -0.00007 -0.00010 0.00009 -0.00001 2.20081 A23 1.92008 0.00002 0.00014 -0.00008 0.00006 1.92014 A24 1.91999 0.00003 0.00009 0.00000 0.00008 1.92008 D1 1.13015 0.00002 0.00096 -0.00023 0.00073 1.13088 D2 -1.23934 0.00001 0.00105 -0.00023 0.00083 -1.23851 D3 -1.23961 0.00002 0.00076 0.00013 0.00089 -1.23872 D4 2.67408 0.00002 0.00085 0.00013 0.00099 2.67506 D5 -1.13019 -0.00001 -0.00094 0.00031 -0.00063 -1.13082 D6 1.23925 -0.00001 -0.00095 0.00030 -0.00064 1.23860 D7 1.23955 -0.00001 -0.00074 -0.00004 -0.00078 1.23877 D8 -2.67419 -0.00001 -0.00075 -0.00005 -0.00080 -2.67499 D9 -1.13072 -0.00001 -0.00037 0.00007 -0.00030 -1.13102 D10 1.23880 -0.00001 -0.00044 0.00004 -0.00040 1.23840 D11 1.23905 0.00000 -0.00021 -0.00025 -0.00046 1.23859 D12 -2.67462 -0.00001 -0.00028 -0.00029 -0.00057 -2.67519 D13 1.13102 0.00000 0.00009 -0.00016 -0.00007 1.13095 D14 -1.23822 -0.00001 -0.00007 -0.00016 -0.00023 -1.23845 D15 -1.23880 0.00002 -0.00005 0.00017 0.00013 -1.23867 D16 2.67515 0.00001 -0.00020 0.00017 -0.00004 2.67511 D17 -1.13111 0.00000 -0.00005 0.00036 0.00031 -1.13080 D18 1.23838 0.00001 0.00039 0.00005 0.00045 1.23882 D19 1.23818 0.00000 0.00011 0.00033 0.00044 1.23862 D20 -2.67552 0.00001 0.00055 0.00002 0.00057 -2.67494 D21 1.13100 0.00000 0.00011 -0.00015 -0.00005 1.13095 D22 -1.23867 0.00001 -0.00016 0.00017 0.00001 -1.23866 D23 -1.23841 0.00000 0.00013 -0.00018 -0.00005 -1.23846 D24 2.67511 0.00000 -0.00014 0.00015 0.00001 2.67512 D25 1.13142 0.00000 -0.00028 -0.00030 -0.00058 1.13085 D26 -1.23774 -0.00001 -0.00051 -0.00029 -0.00081 -1.23854 D27 -1.23810 0.00000 -0.00071 0.00002 -0.00069 -1.23879 D28 2.67593 -0.00001 -0.00094 0.00002 -0.00092 2.67501 D29 -1.13160 0.00001 0.00048 0.00013 0.00061 -1.13099 D30 1.23759 0.00002 0.00074 0.00009 0.00083 1.23842 D31 1.23806 0.00000 0.00074 -0.00019 0.00055 1.23861 D32 -2.67593 0.00001 0.00100 -0.00022 0.00077 -2.67516 Item Value Threshold Converged? Maximum Force 0.000228 0.000015 NO RMS Force 0.000053 0.000010 NO Maximum Displacement 0.001631 0.000060 NO RMS Displacement 0.000438 0.000040 NO Predicted change in Energy=-4.331208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669347 0.605924 -0.185114 2 7 0 0.605880 1.669295 -0.185149 3 7 0 -0.751966 1.608804 0.185184 4 7 0 1.608834 0.751974 0.185145 5 7 0 -1.608846 -0.751955 0.185073 6 7 0 1.669357 -0.605907 -0.185119 7 7 0 -0.605880 -1.669289 -0.185259 8 7 0 0.751948 -1.608836 0.185096 9 1 0 -0.852485 1.823958 1.167754 10 1 0 0.686974 1.892700 -1.167665 11 1 0 -1.892844 0.687119 -1.167601 12 1 0 1.824053 0.852559 1.167694 13 1 0 -1.824089 -0.852585 1.167612 14 1 0 1.892922 -0.687057 -1.167594 15 1 0 0.852440 -1.824067 1.167652 16 1 0 -0.686952 -1.892641 -1.167789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511456 0.000000 3 N 1.408714 1.408741 0.000000 4 N 3.302255 1.408728 2.511481 0.000000 5 N 1.408735 3.302200 2.511459 3.551797 0.000000 6 N 3.551827 2.511479 3.302253 1.408757 3.302270 7 N 2.511485 3.551691 3.302191 3.302222 1.408754 8 N 3.302254 3.302205 3.551755 2.511508 2.511492 9 H 1.995276 1.995268 1.010860 2.858804 2.858859 10 H 2.858924 1.010853 1.995331 1.995289 3.754316 11 H 1.010853 2.858934 1.995278 3.754447 1.995323 12 H 3.754299 1.995291 2.858864 1.010861 3.914691 13 H 1.995260 3.754276 2.858854 3.914691 1.010861 14 H 3.914949 2.859034 3.754520 1.995349 3.754504 15 H 3.754229 3.754256 3.914583 2.858922 2.858813 16 H 2.858946 3.914637 3.754315 3.754337 1.995316 6 7 8 9 10 6 N 0.000000 7 N 2.511470 0.000000 8 N 1.408746 1.408728 0.000000 9 H 3.754223 3.754229 3.914575 0.000000 10 H 2.858935 3.914634 3.754322 2.798007 0.000000 11 H 3.914902 2.859009 3.754480 2.797970 2.847610 12 H 1.995284 3.754301 2.858911 2.847362 2.797989 13 H 3.754317 1.995320 2.858884 2.847437 4.392669 14 H 1.010853 2.858981 1.995311 4.392756 2.847711 15 H 1.995308 1.995250 1.010860 4.026768 4.392657 16 H 2.858936 1.010853 1.995314 4.392639 4.026968 11 12 13 14 15 11 H 0.000000 12 H 4.392755 0.000000 13 H 2.797970 4.026966 0.000000 14 H 4.027454 2.797987 4.392807 0.000000 15 H 4.392726 2.847518 2.847382 2.797993 0.000000 16 H 2.847689 4.392693 2.798017 2.847662 2.797984 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.769322 -0.152820 0.185100 2 7 0 0.152793 -1.769263 0.185134 3 7 0 -1.143037 -1.359104 -0.185199 4 7 0 1.359134 -1.143053 -0.185160 5 7 0 -1.359146 1.143039 -0.185087 6 7 0 1.769332 0.152802 0.185104 7 7 0 -0.152791 1.769257 0.185245 8 7 0 1.143031 1.359140 -0.185111 9 1 0 -1.295857 -1.540877 -1.167769 10 1 0 0.173249 -2.006048 1.167650 11 1 0 -2.006223 -0.173350 1.167586 12 1 0 1.540951 -1.295955 -1.167709 13 1 0 -1.540976 1.295990 -1.167627 14 1 0 2.006287 0.173271 1.167579 15 1 0 1.295846 1.540994 -1.167666 16 1 0 -0.173240 2.005986 1.167775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4317859 2.4316875 1.3093166 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4614782577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 -0.000002 0.008278 Ang= 0.95 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681889192 A.U. after 8 cycles NFock= 8 Conv=0.57D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003229 -0.000004257 -0.000023079 2 7 0.000005408 0.000002781 -0.000019417 3 7 0.000023129 0.000014100 0.000026909 4 7 0.000008433 -0.000033461 0.000017997 5 7 -0.000002853 0.000015514 0.000018391 6 7 -0.000004334 0.000002567 -0.000009255 7 7 -0.000012405 0.000002577 -0.000016835 8 7 -0.000011924 -0.000001864 0.000022059 9 1 0.000000828 0.000000056 -0.000008813 10 1 -0.000003864 -0.000002437 0.000004799 11 1 0.000003746 -0.000003534 0.000004410 12 1 -0.000003186 -0.000000476 -0.000008914 13 1 0.000004649 -0.000002937 -0.000009238 14 1 -0.000007091 0.000004288 0.000004817 15 1 0.000002056 0.000002740 -0.000008729 16 1 0.000000638 0.000004346 0.000004898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033461 RMS 0.000011473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019774 RMS 0.000005725 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 17 18 DE= 7.17D-06 DEPred=-4.33D-07 R=-1.66D+01 Trust test=-1.66D+01 RLast= 3.53D-03 DXMaxT set to 1.88D-01 ITU= -1 -1 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00394 0.00533 0.00702 Eigenvalues --- 0.01239 0.01239 0.01399 0.01426 0.01485 Eigenvalues --- 0.02672 0.02939 0.02960 0.07100 0.07104 Eigenvalues --- 0.07158 0.09380 0.09841 0.09843 0.11218 Eigenvalues --- 0.13704 0.14025 0.14218 0.14239 0.14247 Eigenvalues --- 0.16373 0.16375 0.22736 0.22860 0.22883 Eigenvalues --- 0.23748 0.31525 0.33099 0.38911 0.41661 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47711 Eigenvalues --- 0.47843 0.47860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.67746449D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87793 0.04156 0.06457 0.00747 0.00847 Iteration 1 RMS(Cart)= 0.00024108 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66208 0.00001 0.00006 0.00008 0.00013 2.66222 R2 2.66212 -0.00001 -0.00002 0.00001 -0.00001 2.66211 R3 1.91024 -0.00001 -0.00001 0.00000 -0.00001 1.91023 R4 2.66213 -0.00001 0.00001 -0.00009 -0.00008 2.66205 R5 2.66211 0.00000 0.00005 0.00000 0.00005 2.66216 R6 1.91024 -0.00001 -0.00001 0.00000 -0.00001 1.91023 R7 1.91025 -0.00001 -0.00001 0.00000 -0.00002 1.91023 R8 2.66217 -0.00002 -0.00004 -0.00008 -0.00012 2.66205 R9 1.91025 -0.00001 -0.00001 0.00000 -0.00002 1.91023 R10 2.66216 -0.00001 0.00005 -0.00016 -0.00011 2.66205 R11 1.91025 -0.00001 -0.00001 0.00000 -0.00002 1.91023 R12 2.66214 -0.00001 0.00003 -0.00004 -0.00001 2.66214 R13 1.91024 -0.00001 -0.00001 0.00000 -0.00001 1.91022 R14 2.66211 0.00000 0.00000 0.00005 0.00004 2.66215 R15 1.91024 -0.00001 -0.00001 0.00000 -0.00001 1.91023 R16 1.91025 -0.00001 -0.00001 0.00000 -0.00002 1.91023 A1 2.20083 0.00000 -0.00002 0.00000 -0.00002 2.20080 A2 1.92015 0.00001 0.00001 0.00003 0.00004 1.92018 A3 1.92019 -0.00001 0.00000 -0.00003 -0.00003 1.92015 A4 2.20083 0.00000 -0.00002 -0.00004 -0.00006 2.20077 A5 1.92019 -0.00001 0.00000 -0.00005 -0.00005 1.92014 A6 1.92014 0.00001 0.00001 0.00002 0.00003 1.92018 A7 2.20081 -0.00001 -0.00003 -0.00001 -0.00004 2.20077 A8 1.92013 0.00000 0.00001 0.00002 0.00003 1.92016 A9 1.92009 0.00001 -0.00001 0.00011 0.00010 1.92018 A10 2.20081 0.00000 -0.00003 0.00000 -0.00002 2.20078 A11 1.92014 0.00000 0.00001 0.00000 0.00001 1.92015 A12 1.92009 0.00001 -0.00002 0.00012 0.00010 1.92019 A13 2.20081 0.00000 -0.00003 0.00000 -0.00003 2.20078 A14 1.92008 0.00001 -0.00002 0.00013 0.00011 1.92019 A15 1.92015 -0.00001 0.00000 -0.00002 -0.00002 1.92013 A16 2.20083 0.00001 -0.00002 -0.00001 -0.00003 2.20080 A17 1.92020 -0.00001 0.00000 -0.00005 -0.00005 1.92014 A18 1.92015 0.00000 0.00001 0.00001 0.00001 1.92017 A19 2.20083 0.00000 -0.00002 -0.00003 -0.00006 2.20077 A20 1.92015 0.00000 0.00001 0.00000 0.00001 1.92016 A21 1.92018 0.00000 0.00000 -0.00003 -0.00003 1.92016 A22 2.20081 0.00000 -0.00003 -0.00001 -0.00003 2.20078 A23 1.92014 -0.00001 0.00000 0.00001 0.00001 1.92015 A24 1.92008 0.00001 -0.00002 0.00014 0.00012 1.92020 D1 1.13088 0.00000 0.00007 0.00014 0.00022 1.13110 D2 -1.23851 0.00000 0.00012 -0.00006 0.00006 -1.23845 D3 -1.23872 0.00001 0.00009 0.00016 0.00025 -1.23847 D4 2.67506 0.00000 0.00014 -0.00004 0.00010 2.67516 D5 -1.13082 0.00000 -0.00007 -0.00032 -0.00040 -1.13122 D6 1.23860 0.00000 -0.00013 -0.00018 -0.00031 1.23830 D7 1.23877 0.00000 -0.00009 -0.00032 -0.00041 1.23836 D8 -2.67499 0.00000 -0.00014 -0.00018 -0.00032 -2.67531 D9 -1.13102 0.00000 -0.00006 0.00027 0.00022 -1.13080 D10 1.23840 0.00000 -0.00010 0.00045 0.00034 1.23874 D11 1.23859 0.00000 -0.00007 0.00020 0.00013 1.23871 D12 -2.67519 0.00000 -0.00011 0.00037 0.00026 -2.67493 D13 1.13095 0.00000 0.00007 -0.00008 -0.00001 1.13094 D14 -1.23845 0.00000 0.00014 -0.00030 -0.00017 -1.23862 D15 -1.23867 0.00001 0.00009 0.00002 0.00011 -1.23856 D16 2.67511 0.00000 0.00015 -0.00020 -0.00005 2.67506 D17 -1.13080 0.00000 -0.00009 -0.00035 -0.00044 -1.13124 D18 1.23882 0.00000 -0.00011 -0.00042 -0.00054 1.23829 D19 1.23862 0.00000 -0.00014 -0.00017 -0.00031 1.23831 D20 -2.67494 0.00000 -0.00017 -0.00024 -0.00041 -2.67535 D21 1.13095 0.00000 0.00007 -0.00009 -0.00001 1.13094 D22 -1.23866 0.00001 0.00009 0.00001 0.00010 -1.23857 D23 -1.23846 0.00000 0.00013 -0.00028 -0.00015 -1.23860 D24 2.67512 0.00000 0.00015 -0.00019 -0.00004 2.67508 D25 1.13085 0.00000 0.00010 0.00019 0.00028 1.13113 D26 -1.23854 0.00000 0.00015 -0.00005 0.00010 -1.23845 D27 -1.23879 0.00001 0.00012 0.00028 0.00040 -1.23839 D28 2.67501 0.00000 0.00018 0.00003 0.00021 2.67522 D29 -1.13099 0.00000 -0.00007 0.00024 0.00016 -1.13083 D30 1.23842 0.00000 -0.00012 0.00043 0.00031 1.23873 D31 1.23861 0.00000 -0.00009 0.00015 0.00007 1.23868 D32 -2.67516 0.00000 -0.00014 0.00035 0.00021 -2.67495 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000974 0.000060 NO RMS Displacement 0.000241 0.000040 NO Predicted change in Energy=-1.371466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669220 0.605861 -0.185278 2 7 0 0.605935 1.669377 -0.185020 3 7 0 -0.751907 1.608852 0.185154 4 7 0 1.608790 0.751897 0.185248 5 7 0 -1.608787 -0.751951 0.185142 6 7 0 1.669225 -0.605859 -0.185247 7 7 0 -0.605951 -1.669356 -0.185135 8 7 0 0.751929 -1.608836 0.185100 9 1 0 -0.852648 1.824124 1.167667 10 1 0 0.687081 1.892886 -1.167502 11 1 0 -1.892432 0.686858 -1.167841 12 1 0 1.824003 0.852390 1.167799 13 1 0 -1.824004 -0.852509 1.167685 14 1 0 1.892407 -0.686783 -1.167822 15 1 0 0.852657 -1.824158 1.167604 16 1 0 -0.687079 -1.892796 -1.167635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511453 0.000000 3 N 1.408785 1.408697 0.000000 4 N 3.302116 1.408754 2.511426 0.000000 5 N 1.408728 3.302248 2.511500 3.551670 0.000000 6 N 3.551546 2.511431 3.302124 1.408694 3.302105 7 N 2.511405 3.551874 3.302282 3.302231 1.408694 8 N 3.302125 3.302270 3.551766 2.511428 2.511421 9 H 1.995349 1.995287 1.010852 2.858932 2.858892 10 H 2.858908 1.010848 1.995255 1.995329 3.754440 11 H 1.010848 2.858867 1.995361 3.754149 1.995291 12 H 3.754225 1.995314 2.858871 1.010852 3.914534 13 H 1.995322 3.754240 2.858856 3.914508 1.010852 14 H 3.914270 2.858741 3.754049 1.995253 3.754080 15 H 3.754350 3.754364 3.914766 2.858814 2.858945 16 H 2.858830 3.914906 3.754435 3.754425 1.995264 6 7 8 9 10 6 N 0.000000 7 N 2.511465 0.000000 8 N 1.408741 1.408750 0.000000 9 H 3.754335 3.754376 3.914757 0.000000 10 H 2.858874 3.914914 3.754437 2.797947 0.000000 11 H 3.914334 2.858757 3.754106 2.798057 2.847524 12 H 1.995289 3.754239 2.858789 2.847583 2.798010 13 H 3.754185 1.995247 2.858834 2.847437 4.392703 14 H 1.010847 2.858831 1.995312 4.392549 2.847368 15 H 1.995305 1.995346 1.010852 4.027161 4.392784 16 H 2.858927 1.010848 1.995312 4.392783 4.027369 11 12 13 14 15 11 H 0.000000 12 H 4.392551 0.000000 13 H 2.798038 4.026740 0.000000 14 H 4.026400 2.798009 4.392467 0.000000 15 H 4.392610 2.847353 2.847563 2.798020 0.000000 16 H 2.847366 4.392702 2.797948 2.847492 2.798006 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.129450 -1.771048 0.185273 2 7 0 1.771219 0.129476 0.185015 3 7 0 1.343977 -1.160820 -0.185159 4 7 0 1.160792 1.343917 -0.185253 5 7 0 -1.160841 -1.343903 -0.185146 6 7 0 -0.129444 1.771049 0.185242 7 7 0 -1.771201 -0.129501 0.185130 8 7 0 -1.343954 1.160833 -0.185105 9 1 0 1.523772 -1.316269 -1.167671 10 1 0 2.008368 0.146829 1.167498 11 1 0 0.146741 -2.007872 1.167836 12 1 0 1.315988 1.523723 -1.167803 13 1 0 -1.316101 -1.523694 -1.167690 14 1 0 -0.146673 2.007823 1.167817 15 1 0 -1.523799 1.316284 -1.167608 16 1 0 -2.008278 -0.146855 1.167631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4319237 2.4316635 1.3093591 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4658102199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.711751 0.000002 -0.000002 -0.702432 Ang= 89.24 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681888011 A.U. after 8 cycles NFock= 8 Conv=0.30D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007023 0.000019985 0.000011798 2 7 0.000007177 -0.000007281 -0.000000500 3 7 -0.000032267 -0.000023757 -0.000003645 4 7 -0.000009286 0.000036492 0.000007685 5 7 -0.000002444 -0.000007013 0.000013369 6 7 -0.000000130 -0.000017959 -0.000006384 7 7 0.000021930 -0.000005269 -0.000002698 8 7 0.000006004 0.000006425 -0.000004618 9 1 -0.000002366 -0.000004976 -0.000004154 10 1 0.000007490 -0.000002753 -0.000000038 11 1 0.000000691 0.000006035 0.000001299 12 1 0.000000965 -0.000001504 -0.000004187 13 1 -0.000005179 0.000007466 -0.000003752 14 1 0.000003843 -0.000006865 0.000000374 15 1 -0.000004481 0.000001897 -0.000004584 16 1 0.000001029 -0.000000923 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036492 RMS 0.000010583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032003 RMS 0.000007030 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 17 18 19 DE= 1.18D-06 DEPred=-1.37D-08 R=-8.61D+01 Trust test=-8.61D+01 RLast= 1.52D-03 DXMaxT set to 9.38D-02 ITU= -1 -1 -1 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00295 0.00394 0.00532 0.00698 Eigenvalues --- 0.01239 0.01243 0.01327 0.01447 0.01493 Eigenvalues --- 0.02632 0.02672 0.02956 0.07092 0.07100 Eigenvalues --- 0.09243 0.09380 0.09841 0.10177 0.11677 Eigenvalues --- 0.13690 0.14146 0.14218 0.14247 0.15643 Eigenvalues --- 0.16375 0.17603 0.22821 0.22882 0.23171 Eigenvalues --- 0.28827 0.31036 0.31945 0.38418 0.46594 Eigenvalues --- 0.47688 0.47688 0.47688 0.47695 0.47780 Eigenvalues --- 0.47843 0.47945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.59668040D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.44942 0.51438 0.00832 0.02666 0.00122 Iteration 1 RMS(Cart)= 0.00018083 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 -0.00003 -0.00006 -0.00008 -0.00014 2.66208 R2 2.66211 0.00000 0.00001 -0.00002 -0.00001 2.66210 R3 1.91023 0.00000 -0.00001 0.00000 0.00000 1.91022 R4 2.66205 0.00002 0.00004 0.00001 0.00005 2.66210 R5 2.66216 -0.00001 -0.00001 -0.00002 -0.00003 2.66213 R6 1.91023 0.00000 -0.00001 0.00000 0.00000 1.91022 R7 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 R8 2.66205 0.00002 0.00007 0.00001 0.00007 2.66212 R9 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 R10 2.66205 0.00002 0.00007 0.00004 0.00011 2.66216 R11 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 R12 2.66214 -0.00001 0.00002 -0.00005 -0.00003 2.66211 R13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R14 2.66215 -0.00001 -0.00002 -0.00005 -0.00007 2.66208 R15 1.91023 0.00000 -0.00001 0.00000 0.00000 1.91022 R16 1.91023 -0.00001 0.00000 -0.00001 -0.00001 1.91022 A1 2.20080 -0.00001 0.00001 -0.00004 -0.00003 2.20077 A2 1.92018 0.00000 -0.00002 0.00001 -0.00001 1.92017 A3 1.92015 0.00001 0.00002 -0.00001 0.00001 1.92016 A4 2.20077 0.00001 0.00003 -0.00002 0.00000 2.20078 A5 1.92014 0.00001 0.00003 0.00000 0.00003 1.92016 A6 1.92018 -0.00001 -0.00002 0.00002 0.00000 1.92018 A7 2.20077 0.00001 0.00002 -0.00002 0.00000 2.20077 A8 1.92016 0.00000 -0.00001 0.00001 0.00000 1.92016 A9 1.92018 0.00000 -0.00006 0.00007 0.00001 1.92019 A10 2.20078 0.00000 0.00001 -0.00002 -0.00001 2.20077 A11 1.92015 0.00000 0.00000 0.00002 0.00001 1.92016 A12 1.92019 0.00000 -0.00006 0.00007 0.00001 1.92020 A13 2.20078 0.00000 0.00001 -0.00002 -0.00001 2.20077 A14 1.92019 -0.00001 -0.00007 0.00007 0.00000 1.92020 A15 1.92013 0.00001 0.00001 0.00003 0.00004 1.92017 A16 2.20080 -0.00001 0.00001 -0.00003 -0.00002 2.20078 A17 1.92014 0.00001 0.00003 0.00000 0.00003 1.92017 A18 1.92017 0.00000 0.00000 0.00001 0.00001 1.92018 A19 2.20077 0.00000 0.00003 -0.00002 0.00000 2.20078 A20 1.92016 0.00000 0.00000 0.00003 0.00002 1.92018 A21 1.92016 0.00000 0.00002 -0.00001 0.00001 1.92016 A22 2.20078 0.00001 0.00001 -0.00002 0.00000 2.20077 A23 1.92015 0.00000 0.00000 0.00001 0.00001 1.92016 A24 1.92020 -0.00001 -0.00007 0.00006 -0.00001 1.92019 D1 1.13110 0.00000 -0.00010 0.00004 -0.00006 1.13104 D2 -1.23845 0.00000 0.00000 -0.00008 -0.00008 -1.23853 D3 -1.23847 0.00000 -0.00012 0.00009 -0.00003 -1.23850 D4 2.67516 0.00000 -0.00002 -0.00003 -0.00005 2.67512 D5 -1.13122 0.00000 0.00019 0.00001 0.00020 -1.13102 D6 1.23830 0.00001 0.00013 0.00014 0.00027 1.23856 D7 1.23836 0.00000 0.00020 -0.00004 0.00016 1.23852 D8 -2.67531 0.00000 0.00014 0.00009 0.00023 -2.67508 D9 -1.13080 0.00000 -0.00013 -0.00016 -0.00029 -1.13109 D10 1.23874 0.00000 -0.00021 -0.00006 -0.00027 1.23847 D11 1.23871 0.00000 -0.00008 -0.00016 -0.00024 1.23847 D12 -2.67493 0.00000 -0.00017 -0.00006 -0.00023 -2.67516 D13 1.13094 0.00000 0.00002 0.00011 0.00013 1.13107 D14 -1.23862 0.00000 0.00012 -0.00001 0.00011 -1.23852 D15 -1.23856 0.00000 -0.00004 0.00012 0.00007 -1.23849 D16 2.67506 0.00000 0.00006 0.00000 0.00006 2.67512 D17 -1.13124 0.00000 0.00022 0.00001 0.00024 -1.13101 D18 1.23829 0.00000 0.00027 -0.00001 0.00026 1.23855 D19 1.23831 0.00000 0.00014 0.00012 0.00026 1.23856 D20 -2.67535 0.00000 0.00019 0.00010 0.00028 -2.67506 D21 1.13094 0.00000 0.00002 0.00011 0.00013 1.13107 D22 -1.23857 0.00000 -0.00004 0.00012 0.00008 -1.23848 D23 -1.23860 0.00000 0.00011 -0.00003 0.00008 -1.23852 D24 2.67508 0.00000 0.00005 -0.00002 0.00003 2.67511 D25 1.13113 0.00000 -0.00014 0.00003 -0.00011 1.13102 D26 -1.23845 0.00000 -0.00002 -0.00008 -0.00010 -1.23854 D27 -1.23839 -0.00001 -0.00020 0.00006 -0.00014 -1.23853 D28 2.67522 0.00000 -0.00008 -0.00005 -0.00013 2.67509 D29 -1.13083 0.00000 -0.00010 -0.00015 -0.00025 -1.13108 D30 1.23873 0.00000 -0.00019 -0.00006 -0.00026 1.23848 D31 1.23868 0.00000 -0.00005 -0.00015 -0.00020 1.23848 D32 -2.67495 0.00000 -0.00014 -0.00006 -0.00020 -2.67515 Item Value Threshold Converged? Maximum Force 0.000032 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000541 0.000060 NO RMS Displacement 0.000181 0.000040 NO Predicted change in Energy=-9.922617D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669296 0.605924 -0.185155 2 7 0 0.605887 1.669281 -0.185136 3 7 0 -0.751937 1.608793 0.185211 4 7 0 1.608803 0.751920 0.185201 5 7 0 -1.608811 -0.751917 0.185124 6 7 0 1.669302 -0.605910 -0.185156 7 7 0 -0.605881 -1.669273 -0.185248 8 7 0 0.751924 -1.608813 0.185128 9 1 0 -0.852556 1.824013 1.167742 10 1 0 0.686942 1.892627 -1.167661 11 1 0 -1.892642 0.687025 -1.167677 12 1 0 1.824065 0.852542 1.167723 13 1 0 -1.824100 -0.852592 1.167635 14 1 0 1.892693 -0.686960 -1.167672 15 1 0 0.852518 -1.824097 1.167648 16 1 0 -0.686912 -1.892565 -1.167788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511412 0.000000 3 N 1.408711 1.408724 0.000000 4 N 3.302183 1.408737 2.511439 0.000000 5 N 1.408721 3.302148 2.511411 3.551700 0.000000 6 N 3.551729 2.511443 3.302193 1.408733 3.302189 7 N 2.511448 3.551665 3.302164 3.302156 1.408753 8 N 3.302193 3.302170 3.551702 2.511435 2.511443 9 H 1.995279 1.995314 1.010847 2.858856 2.858824 10 H 2.858807 1.010846 1.995294 1.995314 3.754214 11 H 1.010846 2.858822 1.995287 3.754279 1.995290 12 H 3.754287 1.995306 2.858851 1.010847 3.914643 13 H 1.995313 3.754287 2.858865 3.914647 1.010847 14 H 3.914672 2.858867 3.754310 1.995303 3.754306 15 H 3.754280 3.754270 3.914612 2.858852 2.858857 16 H 2.858861 3.914547 3.754243 3.754223 1.995331 6 7 8 9 10 6 N 0.000000 7 N 2.511413 0.000000 8 N 1.408725 1.408712 0.000000 9 H 3.754281 3.754261 3.914612 0.000000 10 H 2.858852 3.914544 3.754244 2.798012 0.000000 11 H 3.914648 2.858856 3.754289 2.797982 2.847407 12 H 1.995324 3.754293 2.858890 2.847464 2.798007 13 H 3.754298 1.995324 2.858862 2.847475 4.392627 14 H 1.010846 2.858840 1.995303 4.392669 2.847474 15 H 1.995293 1.995300 1.010847 4.026907 4.392621 16 H 2.858809 1.010846 1.995280 4.392617 4.026804 11 12 13 14 15 11 H 0.000000 12 H 4.392652 0.000000 13 H 2.797999 4.026983 0.000000 14 H 4.026984 2.798008 4.392681 0.000000 15 H 4.392650 2.847508 2.847473 2.797993 0.000000 16 H 2.847467 4.392633 2.798024 2.847428 2.797997 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.739468 -0.357686 0.185151 2 7 0 0.357709 1.739438 0.185132 3 7 0 1.482912 0.977032 -0.185215 4 7 0 -0.977051 1.482905 -0.185205 5 7 0 0.977057 -1.482906 -0.185128 6 7 0 -1.739468 0.357701 0.185152 7 7 0 -0.357711 -1.739427 0.185244 8 7 0 -1.482914 -0.977056 -0.185132 9 1 0 1.681316 1.107723 -1.167747 10 1 0 0.405580 1.972164 1.167657 11 1 0 1.972219 -0.405517 1.167672 12 1 0 -1.107775 1.681332 -1.167727 13 1 0 1.107777 -1.681393 -1.167639 14 1 0 -1.972231 0.405599 1.167668 15 1 0 -1.681329 -1.107814 -1.167652 16 1 0 -0.405574 -1.972095 1.167783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318419 2.4317767 1.3093693 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4670436140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797591 -0.000002 -0.000002 -0.603199 Ang= -74.20 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681902156 A.U. after 7 cycles NFock= 7 Conv=0.76D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000012332 -0.000003777 0.000001793 2 7 0.000008067 0.000006518 0.000008075 3 7 -0.000001635 0.000007051 -0.000000438 4 7 -0.000001838 0.000003074 -0.000010219 5 7 0.000005217 -0.000012489 -0.000011081 6 7 0.000009366 0.000003148 0.000007982 7 7 -0.000014568 -0.000003181 0.000009063 8 7 0.000008661 -0.000001236 -0.000001295 9 1 -0.000000387 0.000007074 -0.000000353 10 1 0.000002614 -0.000003508 -0.000000313 11 1 0.000002494 0.000001551 -0.000000794 12 1 0.000004426 0.000001125 -0.000000569 13 1 -0.000003385 -0.000002865 -0.000000746 14 1 -0.000004079 -0.000001156 -0.000000568 15 1 0.000002116 -0.000005929 -0.000000289 16 1 -0.000004737 0.000004598 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014568 RMS 0.000005745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017688 RMS 0.000004863 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 17 18 19 20 DE= -1.41D-05 DEPred=-9.92D-09 R= 1.43D+03 TightC=F SS= 1.41D+00 RLast= 1.06D-03 DXNew= 1.5767D-01 3.1857D-03 Trust test= 1.43D+03 RLast= 1.06D-03 DXMaxT set to 9.38D-02 ITU= 1 -1 -1 -1 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00246 0.00394 0.00529 0.00675 Eigenvalues --- 0.00774 0.01239 0.01257 0.01452 0.01497 Eigenvalues --- 0.02672 0.02953 0.04088 0.07100 0.07345 Eigenvalues --- 0.09380 0.09741 0.09840 0.11232 0.13152 Eigenvalues --- 0.13722 0.14217 0.14246 0.14987 0.15902 Eigenvalues --- 0.16375 0.18004 0.22873 0.22947 0.26265 Eigenvalues --- 0.30171 0.31744 0.32689 0.42752 0.47430 Eigenvalues --- 0.47686 0.47688 0.47688 0.47711 0.47845 Eigenvalues --- 0.47860 0.55096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.04705254D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.49219 0.25882 0.23996 -0.00583 0.01486 Iteration 1 RMS(Cart)= 0.00012865 RMS(Int)= 0.00000001 Iteration 2 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 2.66208 0.00002 0.00004 -0.00007 -0.00003 2.66204 R2 2.66210 0.00001 0.00000 -0.00001 0.00000 2.66209 R3 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R4 2.66210 0.00001 -0.00001 0.00004 0.00003 2.66214 R5 2.66213 0.00000 0.00001 -0.00005 -0.00004 2.66208 R6 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R7 1.91022 0.00000 0.00000 -0.00002 -0.00001 1.91021 R8 2.66212 0.00001 0.00000 0.00003 0.00003 2.66215 R9 1.91022 0.00000 0.00000 -0.00002 -0.00001 1.91021 R10 2.66216 -0.00001 -0.00003 0.00004 0.00001 2.66217 R11 1.91022 0.00000 0.00000 -0.00002 -0.00001 1.91021 R12 2.66211 0.00001 0.00003 -0.00002 0.00001 2.66211 R13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R14 2.66208 0.00002 0.00004 -0.00005 -0.00002 2.66206 R15 1.91022 0.00000 0.00000 0.00000 -0.00001 1.91022 R16 1.91022 0.00000 0.00000 -0.00002 -0.00001 1.91021 A1 2.20077 0.00001 0.00002 -0.00004 -0.00002 2.20075 A2 1.92017 0.00000 0.00000 -0.00004 -0.00005 1.92013 A3 1.92016 0.00000 0.00000 -0.00005 -0.00005 1.92012 A4 2.20078 0.00000 0.00001 -0.00002 -0.00001 2.20077 A5 1.92016 0.00000 0.00000 -0.00004 -0.00004 1.92013 A6 1.92018 -0.00001 -0.00001 -0.00004 -0.00005 1.92013 A7 2.20077 -0.00001 0.00001 0.00000 0.00000 2.20078 A8 1.92016 0.00001 -0.00001 0.00005 0.00005 1.92021 A9 1.92019 0.00000 -0.00003 0.00011 0.00008 1.92027 A10 2.20077 0.00000 0.00001 -0.00001 0.00000 2.20077 A11 1.92016 0.00000 -0.00001 0.00005 0.00004 1.92021 A12 1.92020 0.00000 -0.00003 0.00010 0.00007 1.92027 A13 2.20077 0.00000 0.00001 -0.00001 0.00000 2.20077 A14 1.92020 0.00000 -0.00003 0.00010 0.00007 1.92027 A15 1.92017 0.00000 -0.00002 0.00007 0.00005 1.92022 A16 2.20078 0.00001 0.00002 -0.00004 -0.00002 2.20075 A17 1.92017 0.00000 0.00000 -0.00004 -0.00004 1.92013 A18 1.92018 -0.00001 -0.00001 -0.00003 -0.00004 1.92014 A19 2.20078 0.00000 0.00001 -0.00002 -0.00001 2.20077 A20 1.92018 -0.00001 -0.00001 -0.00002 -0.00004 1.92014 A21 1.92016 0.00000 0.00001 -0.00005 -0.00005 1.92012 A22 2.20077 0.00000 0.00001 -0.00001 0.00000 2.20077 A23 1.92016 0.00000 -0.00001 0.00006 0.00005 1.92021 A24 1.92019 0.00000 -0.00003 0.00010 0.00007 1.92026 D1 1.13104 0.00000 0.00000 0.00000 -0.00001 1.13103 D2 -1.23853 0.00000 0.00005 -0.00027 -0.00022 -1.23875 D3 -1.23850 0.00000 -0.00003 0.00020 0.00017 -1.23833 D4 2.67512 0.00000 0.00003 -0.00007 -0.00004 2.67507 D5 -1.13102 0.00000 -0.00002 0.00010 0.00008 -1.13094 D6 1.23856 0.00000 -0.00008 0.00036 0.00027 1.23883 D7 1.23852 0.00000 0.00000 -0.00010 -0.00010 1.23842 D8 -2.67508 0.00000 -0.00006 0.00016 0.00010 -2.67499 D9 -1.13109 0.00000 0.00008 -0.00022 -0.00014 -1.13123 D10 1.23847 0.00001 0.00004 0.00002 0.00006 1.23853 D11 1.23847 0.00000 0.00008 -0.00038 -0.00029 1.23817 D12 -2.67516 0.00000 0.00004 -0.00013 -0.00009 -2.67525 D13 1.13107 0.00000 -0.00006 0.00012 0.00006 1.13113 D14 -1.23852 0.00000 0.00000 -0.00012 -0.00012 -1.23864 D15 -1.23849 0.00000 -0.00006 0.00027 0.00021 -1.23827 D16 2.67512 0.00000 0.00000 0.00003 0.00003 2.67514 D17 -1.13101 0.00000 -0.00002 0.00010 0.00009 -1.13092 D18 1.23855 0.00000 -0.00001 -0.00006 -0.00007 1.23848 D19 1.23856 0.00000 -0.00006 0.00033 0.00026 1.23883 D20 -2.67506 0.00000 -0.00005 0.00016 0.00011 -2.67495 D21 1.13107 0.00000 -0.00006 0.00013 0.00007 1.13113 D22 -1.23848 0.00000 -0.00006 0.00028 0.00021 -1.23827 D23 -1.23852 0.00000 0.00001 -0.00015 -0.00014 -1.23866 D24 2.67511 0.00000 0.00001 0.00001 0.00001 2.67512 D25 1.13102 0.00000 -0.00001 -0.00001 -0.00002 1.13100 D26 -1.23854 0.00000 0.00003 -0.00025 -0.00022 -1.23876 D27 -1.23853 0.00000 -0.00003 0.00016 0.00013 -1.23840 D28 2.67509 0.00000 0.00002 -0.00008 -0.00007 2.67502 D29 -1.13108 0.00000 0.00009 -0.00022 -0.00013 -1.13121 D30 1.23848 0.00001 0.00005 0.00001 0.00006 1.23854 D31 1.23848 0.00000 0.00009 -0.00036 -0.00027 1.23821 D32 -2.67515 0.00000 0.00005 -0.00013 -0.00008 -2.67523 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000510 0.000060 NO RMS Displacement 0.000129 0.000040 NO Predicted change in Energy=-4.540717D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669330 0.605944 -0.185088 2 7 0 0.605887 1.669238 -0.185165 3 7 0 -0.751934 1.608761 0.185264 4 7 0 1.608811 0.751933 0.185201 5 7 0 -1.608821 -0.751909 0.185135 6 7 0 1.669335 -0.605926 -0.185102 7 7 0 -0.605869 -1.669233 -0.185276 8 7 0 0.751909 -1.608794 0.185169 9 1 0 -0.852588 1.824109 1.167756 10 1 0 0.686843 1.892357 -1.167748 11 1 0 -1.892583 0.687034 -1.167629 12 1 0 1.824230 0.852692 1.167667 13 1 0 -1.824281 -0.852719 1.167587 14 1 0 1.892659 -0.686972 -1.167630 15 1 0 0.852532 -1.824208 1.167650 16 1 0 -0.686801 -1.892307 -1.167871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511415 0.000000 3 N 1.408693 1.408742 0.000000 4 N 3.302216 1.408714 2.511428 0.000000 5 N 1.408720 3.302121 2.511378 3.551717 0.000000 6 N 3.551804 2.511432 3.302204 1.408747 3.302226 7 N 2.511450 3.551583 3.302103 3.302137 1.408759 8 N 3.302204 3.302114 3.551648 2.511436 2.511433 9 H 1.995289 1.995377 1.010840 2.858926 2.858898 10 H 2.858676 1.010843 1.995281 1.995259 3.753999 11 H 1.010843 2.858726 1.995239 3.754213 1.995256 12 H 3.754436 1.995309 2.858912 1.010840 3.914837 13 H 1.995354 3.754454 2.858981 3.914857 1.010840 14 H 3.914688 2.858801 3.754276 1.995287 3.754272 15 H 3.754374 3.754345 3.914674 2.858963 2.858920 16 H 2.858755 3.914250 3.754024 3.754016 1.995308 6 7 8 9 10 6 N 0.000000 7 N 2.511409 0.000000 8 N 1.408728 1.408703 0.000000 9 H 3.754383 3.754332 3.914678 0.000000 10 H 2.858723 3.914241 3.754021 2.798050 0.000000 11 H 3.914635 2.858784 3.754227 2.797955 2.847147 12 H 1.995380 3.754456 2.859035 2.847631 2.797983 13 H 3.754467 1.995360 2.858941 2.847736 4.392605 14 H 1.010843 2.858759 1.995278 4.392714 2.847267 15 H 1.995324 1.995335 1.010840 4.027115 4.392538 16 H 2.858669 1.010843 1.995240 4.392538 4.026236 11 12 13 14 15 11 H 0.000000 12 H 4.392692 0.000000 13 H 2.797988 4.027413 0.000000 14 H 4.026903 2.798010 4.392761 0.000000 15 H 4.392667 2.847804 2.847651 2.797982 0.000000 16 H 2.847263 4.392611 2.798029 2.847182 2.798007 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.770171 0.142542 0.185100 2 7 0 -0.142514 1.770068 0.185177 3 7 0 1.150887 1.352395 -0.185252 4 7 0 -1.352445 1.150899 -0.185189 5 7 0 1.352459 -1.150881 -0.185124 6 7 0 -1.770175 -0.142525 0.185113 7 7 0 0.142495 -1.770061 0.185288 8 7 0 -1.150874 -1.352434 -0.185158 9 1 0 1.304944 1.533425 -1.167744 10 1 0 -0.161534 2.006657 1.167759 11 1 0 2.006925 0.161655 1.167640 12 1 0 -1.533517 1.305077 -1.167655 13 1 0 1.533555 -1.305119 -1.167575 14 1 0 -2.006985 -0.161577 1.167642 15 1 0 -1.304920 -1.533538 -1.167638 16 1 0 0.161503 -2.006599 1.167883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4319065 2.4317336 1.3093768 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4679070750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989995 0.000000 -0.000001 -0.141103 Ang= -16.22 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681888028 A.U. after 7 cycles NFock= 7 Conv=0.73D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003332 -0.000012718 0.000004217 2 7 -0.000004157 0.000003923 0.000011634 3 7 0.000008955 0.000015567 -0.000006484 4 7 0.000005711 -0.000014116 -0.000014829 5 7 0.000003364 -0.000009316 -0.000018925 6 7 -0.000002596 0.000011249 0.000018512 7 7 -0.000017051 0.000005530 0.000013662 8 7 0.000010958 -0.000001763 -0.000006403 9 1 0.000010758 0.000001327 0.000003641 10 1 0.000001556 0.000007242 -0.000003745 11 1 -0.000005814 0.000002662 -0.000004767 12 1 -0.000002535 -0.000008743 0.000003859 13 1 0.000005649 0.000004281 0.000003533 14 1 0.000002131 -0.000001913 -0.000004090 15 1 -0.000005838 0.000001135 0.000003902 16 1 -0.000007760 -0.000004347 -0.000003718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018925 RMS 0.000008381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021292 RMS 0.000005901 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 17 18 19 20 21 DE= 1.41D-05 DEPred=-4.54D-09 R=-3.11D+03 Trust test=-3.11D+03 RLast= 8.67D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00230 0.00306 0.00394 0.00530 0.00677 Eigenvalues --- 0.01239 0.01252 0.01445 0.01491 0.02485 Eigenvalues --- 0.02672 0.02947 0.03488 0.07100 0.07557 Eigenvalues --- 0.09380 0.09710 0.09840 0.11294 0.13133 Eigenvalues --- 0.13769 0.14216 0.14246 0.15037 0.16066 Eigenvalues --- 0.16374 0.17498 0.22884 0.23022 0.27636 Eigenvalues --- 0.29153 0.31141 0.32202 0.41930 0.47598 Eigenvalues --- 0.47688 0.47688 0.47689 0.47714 0.47840 Eigenvalues --- 0.47871 0.52963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.92574453D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.20979 0.18891 0.31296 0.27947 0.00887 Iteration 1 RMS(Cart)= 0.00014424 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00002 0.00008 0.00000 0.00008 2.66212 R2 2.66209 0.00000 0.00002 0.00000 0.00002 2.66212 R3 1.91022 0.00001 0.00001 0.00000 0.00001 1.91022 R4 2.66214 -0.00001 -0.00003 0.00001 -0.00002 2.66212 R5 2.66208 0.00001 0.00004 0.00000 0.00004 2.66212 R6 1.91022 0.00001 0.00001 0.00000 0.00001 1.91022 R7 1.91021 0.00000 0.00002 -0.00001 0.00001 1.91022 R8 2.66215 -0.00001 -0.00003 0.00000 -0.00003 2.66212 R9 1.91021 0.00000 0.00002 -0.00001 0.00001 1.91022 R10 2.66217 -0.00001 -0.00004 -0.00001 -0.00005 2.66212 R11 1.91021 0.00000 0.00002 -0.00001 0.00001 1.91022 R12 2.66211 0.00000 0.00001 0.00000 0.00001 2.66212 R13 1.91022 0.00000 0.00001 0.00000 0.00001 1.91022 R14 2.66206 0.00001 0.00004 0.00001 0.00006 2.66212 R15 1.91022 0.00001 0.00001 0.00000 0.00001 1.91022 R16 1.91021 0.00000 0.00002 -0.00001 0.00001 1.91022 A1 2.20075 0.00000 0.00004 0.00000 0.00004 2.20079 A2 1.92013 0.00000 0.00003 0.00000 0.00003 1.92016 A3 1.92012 0.00000 0.00004 0.00000 0.00004 1.92016 A4 2.20077 -0.00001 0.00002 0.00000 0.00002 2.20079 A5 1.92013 0.00000 0.00003 0.00000 0.00003 1.92016 A6 1.92013 0.00001 0.00003 0.00000 0.00003 1.92015 A7 2.20078 0.00000 0.00001 0.00000 0.00001 2.20079 A8 1.92021 0.00000 -0.00004 0.00000 -0.00004 1.92016 A9 1.92027 -0.00001 -0.00010 0.00000 -0.00010 1.92017 A10 2.20077 0.00001 0.00002 0.00000 0.00002 2.20079 A11 1.92021 0.00000 -0.00005 0.00000 -0.00005 1.92016 A12 1.92027 -0.00001 -0.00009 -0.00001 -0.00010 1.92017 A13 2.20077 0.00001 0.00001 0.00000 0.00002 2.20079 A14 1.92027 -0.00001 -0.00009 0.00000 -0.00009 1.92017 A15 1.92022 -0.00001 -0.00006 0.00000 -0.00006 1.92016 A16 2.20075 0.00000 0.00004 0.00000 0.00003 2.20079 A17 1.92013 0.00000 0.00003 0.00000 0.00003 1.92016 A18 1.92014 0.00000 0.00002 0.00000 0.00002 1.92016 A19 2.20077 -0.00001 0.00002 0.00000 0.00002 2.20079 A20 1.92014 0.00000 0.00001 0.00000 0.00001 1.92015 A21 1.92012 0.00001 0.00004 0.00000 0.00004 1.92016 A22 2.20077 0.00001 0.00001 0.00000 0.00001 2.20079 A23 1.92021 0.00000 -0.00005 0.00000 -0.00005 1.92016 A24 1.92026 -0.00001 -0.00009 0.00000 -0.00009 1.92017 D1 1.13103 0.00000 -0.00002 0.00000 -0.00002 1.13101 D2 -1.23875 0.00001 0.00020 0.00001 0.00020 -1.23855 D3 -1.23833 -0.00001 -0.00020 0.00001 -0.00019 -1.23852 D4 2.67507 0.00000 0.00002 0.00001 0.00004 2.67511 D5 -1.13094 0.00000 -0.00006 0.00000 -0.00006 -1.13100 D6 1.23883 0.00000 -0.00028 -0.00001 -0.00029 1.23855 D7 1.23842 0.00001 0.00011 -0.00001 0.00010 1.23852 D8 -2.67499 0.00000 -0.00011 -0.00002 -0.00013 -2.67512 D9 -1.13123 0.00000 0.00022 -0.00001 0.00022 -1.13101 D10 1.23853 0.00000 0.00002 -0.00001 0.00001 1.23854 D11 1.23817 0.00001 0.00035 -0.00001 0.00033 1.23851 D12 -2.67525 0.00000 0.00014 -0.00002 0.00013 -2.67513 D13 1.13113 0.00000 -0.00012 0.00000 -0.00012 1.13101 D14 -1.23864 0.00000 0.00008 0.00001 0.00010 -1.23854 D15 -1.23827 0.00000 -0.00025 0.00001 -0.00024 -1.23851 D16 2.67514 0.00000 -0.00004 0.00002 -0.00002 2.67512 D17 -1.13092 0.00000 -0.00009 0.00000 -0.00008 -1.13100 D18 1.23848 0.00000 0.00005 -0.00001 0.00004 1.23852 D19 1.23883 0.00000 -0.00028 -0.00001 -0.00028 1.23855 D20 -2.67495 0.00000 -0.00014 -0.00001 -0.00016 -2.67511 D21 1.13113 0.00000 -0.00013 0.00000 -0.00012 1.13101 D22 -1.23827 0.00000 -0.00025 0.00001 -0.00024 -1.23851 D23 -1.23866 0.00000 0.00010 0.00001 0.00011 -1.23854 D24 2.67512 0.00000 -0.00002 0.00002 0.00000 2.67512 D25 1.13100 0.00000 0.00000 0.00000 0.00001 1.13101 D26 -1.23876 0.00000 0.00021 0.00000 0.00021 -1.23855 D27 -1.23840 0.00000 -0.00013 0.00001 -0.00012 -1.23852 D28 2.67502 0.00000 0.00008 0.00001 0.00009 2.67511 D29 -1.13121 0.00000 0.00020 -0.00001 0.00020 -1.13101 D30 1.23854 0.00000 0.00001 -0.00001 0.00000 1.23854 D31 1.23821 0.00000 0.00031 -0.00001 0.00030 1.23851 D32 -2.67523 0.00000 0.00012 -0.00001 0.00011 -2.67513 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000581 0.000060 NO RMS Displacement 0.000144 0.000040 NO Predicted change in Energy=-8.073426D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669300 0.605907 -0.185166 2 7 0 0.605905 1.669306 -0.185111 3 7 0 -0.751937 1.608807 0.185198 4 7 0 1.608811 0.751932 0.185200 5 7 0 -1.608816 -0.751942 0.185117 6 7 0 1.669305 -0.605896 -0.185161 7 7 0 -0.605902 -1.669295 -0.185224 8 7 0 0.751932 -1.608818 0.185122 9 1 0 -0.852566 1.824047 1.167724 10 1 0 0.686979 1.892664 -1.167634 11 1 0 -1.892629 0.687003 -1.167694 12 1 0 1.824068 0.852525 1.167726 13 1 0 -1.824096 -0.852593 1.167632 14 1 0 1.892658 -0.686935 -1.167687 15 1 0 0.852538 -1.824117 1.167638 16 1 0 -0.686952 -1.892595 -1.167762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511449 0.000000 3 N 1.408735 1.408731 0.000000 4 N 3.302198 1.408732 2.511447 0.000000 5 N 1.408731 3.302197 2.511450 3.551727 0.000000 6 N 3.551725 2.511447 3.302194 1.408731 3.302198 7 N 2.511446 3.551722 3.302195 3.302197 1.408732 8 N 3.302195 3.302195 3.551723 2.511450 2.511448 9 H 1.995303 1.995306 1.010847 2.858875 2.858873 10 H 2.858853 1.010847 1.995297 1.995296 3.754271 11 H 1.010847 2.858856 1.995299 3.754280 1.995297 12 H 3.754299 1.995300 2.858868 1.010847 3.914656 13 H 1.995306 3.754303 2.858879 3.914655 1.010847 14 H 3.914631 2.858856 3.754279 1.995297 3.754281 15 H 3.754299 3.754299 3.914651 2.858874 2.858876 16 H 2.858849 3.914617 3.754270 3.754272 1.995295 6 7 8 9 10 6 N 0.000000 7 N 2.511450 0.000000 8 N 1.408735 1.408733 0.000000 9 H 3.754299 3.754298 3.914650 0.000000 10 H 2.858850 3.914617 3.754271 2.798000 0.000000 11 H 3.914630 2.858855 3.754279 2.797995 2.847454 12 H 1.995306 3.754305 2.858881 2.847495 2.797993 13 H 3.754299 1.995299 2.858868 2.847503 4.392653 14 H 1.010847 2.858858 1.995299 4.392657 2.847454 15 H 1.995303 1.995307 1.010847 4.026969 4.392649 16 H 2.858854 1.010847 1.995298 4.392648 4.026895 11 12 13 14 15 11 H 0.000000 12 H 4.392655 0.000000 13 H 2.797999 4.026976 0.000000 14 H 4.026922 2.797999 4.392656 0.000000 15 H 4.392657 2.847505 2.847495 2.797995 0.000000 16 H 2.847452 4.392655 2.797993 2.847457 2.798001 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.369516 1.130537 0.185163 2 7 0 -1.130537 1.369522 0.185108 3 7 0 0.168990 1.767798 -0.185202 4 7 0 -1.767801 0.168984 -0.185204 5 7 0 1.767809 -0.168992 -0.185120 6 7 0 -1.369524 -1.130528 0.185157 7 7 0 1.130530 -1.369512 0.185220 8 7 0 -0.168982 -1.767808 -0.185126 9 1 0 0.191626 2.004320 -1.167728 10 1 0 -1.281808 1.552767 1.167630 11 1 0 1.552725 1.281819 1.167690 12 1 0 -2.004326 0.191580 -1.167730 13 1 0 2.004375 -0.191635 -1.167635 14 1 0 -1.552777 -1.281765 1.167684 15 1 0 -0.191576 -2.004376 -1.167642 16 1 0 1.281760 -1.552711 1.167758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4317857 2.4317797 1.3093510 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4650496741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953883 -0.000001 0.000002 -0.300178 Ang= -34.94 deg. Keep R1 ints in memory in canonical form, NReq=175854102. 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(RB3LYP) = -442.681892739 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011970 -0.000028690 0.000000669 2 7 -0.000029654 0.000012801 -0.000000115 3 7 -0.000002088 0.000000801 -0.000000323 4 7 0.000001638 0.000001014 0.000000334 5 7 -0.000001779 -0.000001032 0.000000597 6 7 0.000011730 0.000028655 0.000000884 7 7 0.000030339 -0.000012978 -0.000000081 8 7 0.000001869 -0.000000643 -0.000000683 9 1 0.000000844 -0.000003057 -0.000000359 10 1 -0.000002923 -0.000000741 0.000000021 11 1 0.000001044 -0.000002790 0.000000015 12 1 -0.000002918 -0.000000962 -0.000000299 13 1 0.000002830 0.000000984 -0.000000309 14 1 -0.000001096 0.000002808 -0.000000003 15 1 -0.000000921 0.000003115 -0.000000392 16 1 0.000003056 0.000000714 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030339 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010613 RMS 0.000004652 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 17 18 19 20 21 22 DE= -4.71D-06 DEPred=-8.07D-09 R= 5.84D+02 TightC=F SS= 1.41D+00 RLast= 9.62D-04 DXNew= 8.4090D-02 2.8850D-03 Trust test= 5.84D+02 RLast= 9.62D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 -1 1 -1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00230 0.00310 0.00394 0.00531 0.00705 Eigenvalues --- 0.01239 0.01252 0.01440 0.01490 0.01811 Eigenvalues --- 0.02670 0.02806 0.02958 0.06913 0.07101 Eigenvalues --- 0.07996 0.09380 0.09819 0.09841 0.12645 Eigenvalues --- 0.13690 0.14025 0.14218 0.14247 0.15978 Eigenvalues --- 0.16375 0.20323 0.22880 0.25536 0.29807 Eigenvalues --- 0.31587 0.32861 0.35293 0.43137 0.47655 Eigenvalues --- 0.47688 0.47688 0.47695 0.47838 0.47855 Eigenvalues --- 0.48039 0.58643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.77757136D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.03971 0.21226 0.14995 0.35062 0.32689 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 0.00001 0.00000 0.00001 0.00001 2.66213 R2 2.66212 -0.00001 -0.00001 0.00001 0.00000 2.66212 R3 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R4 2.66212 -0.00001 -0.00001 0.00002 0.00000 2.66212 R5 2.66212 0.00001 0.00001 0.00000 0.00000 2.66212 R6 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R7 1.91022 0.00000 0.00001 -0.00001 0.00000 1.91022 R8 2.66212 -0.00001 0.00000 0.00000 0.00000 2.66212 R9 1.91022 0.00000 0.00001 -0.00001 0.00000 1.91022 R10 2.66212 0.00001 0.00001 -0.00001 0.00000 2.66211 R11 1.91022 0.00000 0.00001 -0.00001 0.00000 1.91022 R12 2.66212 0.00001 0.00000 0.00000 0.00000 2.66213 R13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R14 2.66212 -0.00001 -0.00001 0.00001 0.00000 2.66212 R15 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 R16 1.91022 0.00000 0.00001 -0.00001 0.00000 1.91022 A1 2.20079 0.00000 0.00001 -0.00001 0.00000 2.20079 A2 1.92016 -0.00001 0.00000 0.00000 0.00000 1.92015 A3 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A4 2.20079 0.00000 0.00000 0.00000 0.00000 2.20079 A5 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A6 1.92015 -0.00001 0.00000 0.00000 0.00000 1.92015 A7 2.20079 0.00000 0.00000 0.00000 0.00000 2.20079 A8 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A9 1.92017 -0.00001 0.00000 -0.00001 -0.00001 1.92017 A10 2.20079 0.00000 0.00000 0.00000 0.00000 2.20079 A11 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A12 1.92017 -0.00001 0.00000 -0.00001 -0.00001 1.92017 A13 2.20079 0.00000 0.00000 0.00000 0.00000 2.20079 A14 1.92017 -0.00001 0.00000 -0.00001 -0.00001 1.92017 A15 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A16 2.20079 0.00000 0.00001 -0.00001 0.00000 2.20079 A17 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A18 1.92016 -0.00001 0.00000 0.00000 0.00000 1.92015 A19 2.20079 0.00000 0.00000 0.00000 0.00000 2.20079 A20 1.92015 -0.00001 0.00000 0.00000 0.00000 1.92015 A21 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A22 2.20079 0.00000 0.00000 0.00000 0.00000 2.20079 A23 1.92016 0.00001 0.00000 0.00000 0.00000 1.92016 A24 1.92017 -0.00001 0.00000 -0.00001 -0.00001 1.92017 D1 1.13101 0.00000 0.00000 -0.00001 0.00000 1.13100 D2 -1.23855 0.00000 0.00000 0.00000 0.00000 -1.23854 D3 -1.23852 0.00000 -0.00001 0.00000 0.00000 -1.23852 D4 2.67511 0.00000 0.00000 0.00001 0.00000 2.67512 D5 -1.13100 0.00000 0.00000 0.00001 0.00000 -1.13100 D6 1.23855 0.00000 0.00000 0.00000 -0.00001 1.23854 D7 1.23852 0.00000 0.00001 0.00000 0.00000 1.23852 D8 -2.67512 0.00000 0.00001 -0.00001 -0.00001 -2.67512 D9 -1.13101 0.00000 0.00001 -0.00001 0.00001 -1.13101 D10 1.23854 0.00000 0.00001 -0.00001 0.00000 1.23854 D11 1.23851 0.00000 0.00002 -0.00002 0.00001 1.23851 D12 -2.67513 0.00000 0.00002 -0.00002 0.00000 -2.67513 D13 1.13101 0.00000 -0.00001 0.00001 -0.00001 1.13101 D14 -1.23854 0.00000 -0.00001 0.00002 0.00001 -1.23854 D15 -1.23851 0.00000 -0.00002 0.00001 0.00000 -1.23851 D16 2.67512 0.00000 -0.00002 0.00003 0.00001 2.67513 D17 -1.13100 0.00000 0.00000 0.00000 0.00000 -1.13100 D18 1.23852 0.00000 0.00001 -0.00002 0.00000 1.23852 D19 1.23855 0.00000 0.00000 -0.00001 -0.00001 1.23854 D20 -2.67511 0.00000 0.00002 -0.00003 -0.00001 -2.67512 D21 1.13101 0.00000 -0.00001 0.00001 -0.00001 1.13101 D22 -1.23851 0.00000 -0.00002 0.00001 0.00000 -1.23851 D23 -1.23854 0.00000 -0.00001 0.00002 0.00001 -1.23854 D24 2.67512 0.00000 -0.00002 0.00002 0.00001 2.67513 D25 1.13101 0.00000 -0.00001 0.00001 0.00000 1.13100 D26 -1.23855 0.00000 0.00000 0.00001 0.00001 -1.23854 D27 -1.23852 0.00000 -0.00002 0.00002 0.00000 -1.23852 D28 2.67511 0.00000 -0.00002 0.00003 0.00001 2.67512 D29 -1.13101 0.00000 0.00002 -0.00002 0.00001 -1.13101 D30 1.23854 0.00000 0.00002 -0.00002 0.00000 1.23854 D31 1.23851 0.00000 0.00003 -0.00003 0.00000 1.23851 D32 -2.67513 0.00000 0.00002 -0.00003 0.00000 -2.67513 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-3.341524D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4087 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4087 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0108 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4087 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0108 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0108 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4087 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0108 -DE/DX = 0.0 ! ! R10 R(5,7) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0108 -DE/DX = 0.0 ! ! R12 R(6,8) 1.4087 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0108 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4087 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0108 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0108 -DE/DX = 0.0 ! ! A1 A(3,1,5) 126.0959 -DE/DX = 0.0 ! ! A2 A(3,1,11) 110.0169 -DE/DX = 0.0 ! ! A3 A(5,1,11) 110.017 -DE/DX = 0.0 ! ! A4 A(3,2,4) 126.0958 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.0169 -DE/DX = 0.0 ! ! A6 A(4,2,10) 110.0168 -DE/DX = 0.0 ! ! A7 A(1,3,2) 126.0958 -DE/DX = 0.0 ! ! A8 A(1,3,9) 110.0172 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.0178 -DE/DX = 0.0 ! ! A10 A(2,4,6) 126.0958 -DE/DX = 0.0 ! ! A11 A(2,4,12) 110.0171 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.0178 -DE/DX = 0.0 ! ! A13 A(1,5,7) 126.0958 -DE/DX = 0.0 ! ! A14 A(1,5,13) 110.0178 -DE/DX = 0.0 ! ! A15 A(7,5,13) 110.0171 -DE/DX = 0.0 ! ! A16 A(4,6,8) 126.0959 -DE/DX = 0.0 ! ! A17 A(4,6,14) 110.017 -DE/DX = 0.0 ! ! A18 A(8,6,14) 110.0169 -DE/DX = 0.0 ! ! A19 A(5,7,8) 126.0958 -DE/DX = 0.0 ! ! A20 A(5,7,16) 110.0168 -DE/DX = 0.0 ! ! A21 A(8,7,16) 110.0169 -DE/DX = 0.0 ! ! A22 A(6,8,7) 126.0958 -DE/DX = 0.0 ! ! A23 A(6,8,15) 110.0172 -DE/DX = 0.0 ! ! A24 A(7,8,15) 110.0178 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 64.802 -DE/DX = 0.0 ! ! D2 D(5,1,3,9) -70.9636 -DE/DX = 0.0 ! ! D3 D(11,1,3,2) -70.9618 -DE/DX = 0.0 ! ! D4 D(11,1,3,9) 153.2726 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -64.8018 -DE/DX = 0.0 ! ! D6 D(3,1,5,13) 70.9634 -DE/DX = 0.0 ! ! D7 D(11,1,5,7) 70.9619 -DE/DX = 0.0 ! ! D8 D(11,1,5,13) -153.2729 -DE/DX = 0.0 ! ! D9 D(4,2,3,1) -64.8023 -DE/DX = 0.0 ! ! D10 D(4,2,3,9) 70.9631 -DE/DX = 0.0 ! ! D11 D(10,2,3,1) 70.9612 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -153.2735 -DE/DX = 0.0 ! ! D13 D(3,2,4,6) 64.8021 -DE/DX = 0.0 ! ! D14 D(3,2,4,12) -70.9634 -DE/DX = 0.0 ! ! D15 D(10,2,4,6) -70.9614 -DE/DX = 0.0 ! ! D16 D(10,2,4,12) 153.2731 -DE/DX = 0.0 ! ! D17 D(2,4,6,8) -64.8017 -DE/DX = 0.0 ! ! D18 D(2,4,6,14) 70.962 -DE/DX = 0.0 ! ! D19 D(12,4,6,8) 70.9635 -DE/DX = 0.0 ! ! D20 D(12,4,6,14) -153.2727 -DE/DX = 0.0 ! ! D21 D(1,5,7,8) 64.8021 -DE/DX = 0.0 ! ! D22 D(1,5,7,16) -70.9613 -DE/DX = 0.0 ! ! D23 D(13,5,7,8) -70.9633 -DE/DX = 0.0 ! ! D24 D(13,5,7,16) 153.2732 -DE/DX = 0.0 ! ! D25 D(4,6,8,7) 64.8019 -DE/DX = 0.0 ! ! D26 D(4,6,8,15) -70.9637 -DE/DX = 0.0 ! ! D27 D(14,6,8,7) -70.9619 -DE/DX = 0.0 ! ! D28 D(14,6,8,15) 153.2725 -DE/DX = 0.0 ! ! D29 D(5,7,8,6) -64.8022 -DE/DX = 0.0 ! ! D30 D(5,7,8,15) 70.9631 -DE/DX = 0.0 ! ! D31 D(16,7,8,6) 70.9612 -DE/DX = 0.0 ! ! D32 D(16,7,8,15) -153.2735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.669300 0.605907 -0.185166 2 7 0 0.605905 1.669306 -0.185111 3 7 0 -0.751937 1.608807 0.185198 4 7 0 1.608811 0.751932 0.185200 5 7 0 -1.608816 -0.751942 0.185117 6 7 0 1.669305 -0.605896 -0.185161 7 7 0 -0.605902 -1.669295 -0.185224 8 7 0 0.751932 -1.608818 0.185122 9 1 0 -0.852566 1.824047 1.167724 10 1 0 0.686979 1.892664 -1.167634 11 1 0 -1.892629 0.687003 -1.167694 12 1 0 1.824068 0.852525 1.167726 13 1 0 -1.824096 -0.852593 1.167632 14 1 0 1.892658 -0.686935 -1.167687 15 1 0 0.852538 -1.824117 1.167638 16 1 0 -0.686952 -1.892595 -1.167762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511449 0.000000 3 N 1.408735 1.408731 0.000000 4 N 3.302198 1.408732 2.511447 0.000000 5 N 1.408731 3.302197 2.511450 3.551727 0.000000 6 N 3.551725 2.511447 3.302194 1.408731 3.302198 7 N 2.511446 3.551722 3.302195 3.302197 1.408732 8 N 3.302195 3.302195 3.551723 2.511450 2.511448 9 H 1.995303 1.995306 1.010847 2.858875 2.858873 10 H 2.858853 1.010847 1.995297 1.995296 3.754271 11 H 1.010847 2.858856 1.995299 3.754280 1.995297 12 H 3.754299 1.995300 2.858868 1.010847 3.914656 13 H 1.995306 3.754303 2.858879 3.914655 1.010847 14 H 3.914631 2.858856 3.754279 1.995297 3.754281 15 H 3.754299 3.754299 3.914651 2.858874 2.858876 16 H 2.858849 3.914617 3.754270 3.754272 1.995295 6 7 8 9 10 6 N 0.000000 7 N 2.511450 0.000000 8 N 1.408735 1.408733 0.000000 9 H 3.754299 3.754298 3.914650 0.000000 10 H 2.858850 3.914617 3.754271 2.798000 0.000000 11 H 3.914630 2.858855 3.754279 2.797995 2.847454 12 H 1.995306 3.754305 2.858881 2.847495 2.797993 13 H 3.754299 1.995299 2.858868 2.847503 4.392653 14 H 1.010847 2.858858 1.995299 4.392657 2.847454 15 H 1.995303 1.995307 1.010847 4.026969 4.392649 16 H 2.858854 1.010847 1.995298 4.392648 4.026895 11 12 13 14 15 11 H 0.000000 12 H 4.392655 0.000000 13 H 2.797999 4.026976 0.000000 14 H 4.026922 2.797999 4.392656 0.000000 15 H 4.392657 2.847505 2.847495 2.797995 0.000000 16 H 2.847452 4.392655 2.797993 2.847457 2.798001 16 16 H 0.000000 Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.369516 1.130537 0.185163 2 7 0 -1.130537 1.369522 0.185108 3 7 0 0.168990 1.767798 -0.185202 4 7 0 -1.767801 0.168984 -0.185204 5 7 0 1.767809 -0.168992 -0.185120 6 7 0 -1.369524 -1.130528 0.185157 7 7 0 1.130530 -1.369512 0.185220 8 7 0 -0.168982 -1.767808 -0.185126 9 1 0 0.191626 2.004320 -1.167728 10 1 0 -1.281808 1.552767 1.167630 11 1 0 1.552725 1.281819 1.167690 12 1 0 -2.004326 0.191580 -1.167730 13 1 0 2.004375 -0.191635 -1.167635 14 1 0 -1.552777 -1.281765 1.167684 15 1 0 -0.191576 -2.004376 -1.167642 16 1 0 1.281760 -1.552711 1.167758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4317857 2.4317797 1.3093510 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.34960 -14.34958 -14.34958 -14.34949 -14.34949 Alpha occ. eigenvalues -- -14.34938 -14.34938 -14.34933 -1.05077 -0.99867 Alpha occ. eigenvalues -- -0.99867 -0.87579 -0.87579 -0.73195 -0.73195 Alpha occ. eigenvalues -- -0.68025 -0.56566 -0.56566 -0.54570 -0.50140 Alpha occ. eigenvalues -- -0.50067 -0.50067 -0.46959 -0.46959 -0.31350 Alpha occ. eigenvalues -- -0.30387 -0.30193 -0.30193 -0.24080 -0.24080 Alpha occ. eigenvalues -- -0.21758 -0.21757 Alpha virt. eigenvalues -- 0.03452 0.04056 0.06882 0.06882 0.07093 Alpha virt. eigenvalues -- 0.07093 0.11572 0.11572 0.15457 0.15457 Alpha virt. eigenvalues -- 0.16418 0.22688 0.22689 0.31932 0.32327 Alpha virt. eigenvalues -- 0.32327 0.37164 0.40466 0.40466 0.41415 Alpha virt. eigenvalues -- 0.42578 0.42578 0.47271 0.47271 0.52290 Alpha virt. eigenvalues -- 0.55847 0.55847 0.56811 0.57630 0.57630 Alpha virt. eigenvalues -- 0.59688 0.62706 0.62706 0.75576 0.75576 Alpha virt. eigenvalues -- 0.75858 0.75858 0.75877 0.75878 0.76883 Alpha virt. eigenvalues -- 0.76883 0.77188 0.78732 0.79706 0.83822 Alpha virt. eigenvalues -- 0.86377 0.90165 0.90165 0.92600 0.92601 Alpha virt. eigenvalues -- 1.04535 1.04535 1.07703 1.07703 1.21816 Alpha virt. eigenvalues -- 1.21817 1.23997 1.23997 1.29643 1.46759 Alpha virt. eigenvalues -- 1.50029 1.50030 1.50436 1.50436 1.55079 Alpha virt. eigenvalues -- 1.70183 1.70184 1.73227 1.73227 1.77353 Alpha virt. eigenvalues -- 1.77353 1.78158 1.78575 1.78575 1.84651 Alpha virt. eigenvalues -- 1.84928 1.85894 1.85895 1.88684 1.88684 Alpha virt. eigenvalues -- 1.88809 1.90207 1.95317 1.95317 2.08669 Alpha virt. eigenvalues -- 2.08670 2.08838 2.17206 2.17206 2.18872 Alpha virt. eigenvalues -- 2.18872 2.24736 2.24738 2.28511 2.34302 Alpha virt. eigenvalues -- 2.34302 2.40932 2.42393 2.42393 2.44494 Alpha virt. eigenvalues -- 2.44494 2.45904 2.52852 2.52852 2.54642 Alpha virt. eigenvalues -- 2.54642 2.59510 2.59510 2.61876 2.70330 Alpha virt. eigenvalues -- 2.70330 2.81179 2.81179 2.91765 2.93316 Alpha virt. eigenvalues -- 2.93316 2.97210 2.97486 2.97628 2.97628 Alpha virt. eigenvalues -- 2.97995 3.03935 3.03935 3.06189 3.23928 Alpha virt. eigenvalues -- 3.23928 3.30609 3.30609 3.60111 3.62441 Alpha virt. eigenvalues -- 3.74597 3.74597 3.82402 3.82402 3.89065 Alpha virt. eigenvalues -- 3.89065 3.89467 3.89467 3.95371 4.20740 Alpha virt. eigenvalues -- 4.20741 4.39977 4.39977 4.44311 4.85517 Alpha virt. eigenvalues -- 4.87832 4.87832 5.03576 5.03577 5.34641 Alpha virt. eigenvalues -- 5.34641 5.51731 35.35231 35.40593 35.40593 Alpha virt. eigenvalues -- 35.42493 35.46902 35.46902 35.47213 35.47213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.603518 -0.085858 0.248272 0.002166 0.248274 0.005251 2 N -0.085858 6.603517 0.248274 0.248273 0.002167 -0.085859 3 N 0.248272 0.248274 6.603533 -0.085866 -0.085865 0.002167 4 N 0.002166 0.248273 -0.085866 6.603532 0.005251 0.248274 5 N 0.248274 0.002167 -0.085865 0.005251 6.603531 0.002166 6 N 0.005251 -0.085859 0.002167 0.248274 0.002166 6.603518 7 N -0.085859 0.005251 0.002166 0.002167 0.248273 -0.085858 8 N 0.002167 0.002166 0.005251 -0.085865 -0.085865 0.248272 9 H -0.055579 -0.055578 0.376350 0.004190 0.004191 -0.000365 10 H 0.004191 0.376352 -0.055580 -0.055581 -0.000365 0.004191 11 H 0.376352 0.004191 -0.055580 -0.000365 -0.055580 -0.000957 12 H -0.000365 -0.055579 0.004191 0.376350 -0.000956 -0.055579 13 H -0.055579 -0.000365 0.004190 -0.000956 0.376351 -0.000365 14 H -0.000957 0.004190 -0.000365 -0.055580 -0.000365 0.376352 15 H -0.000365 -0.000365 -0.000956 0.004191 0.004190 -0.055578 16 H 0.004191 -0.000957 -0.000365 -0.000365 -0.055581 0.004191 7 8 9 10 11 12 1 N -0.085859 0.002167 -0.055579 0.004191 0.376352 -0.000365 2 N 0.005251 0.002166 -0.055578 0.376352 0.004191 -0.055579 3 N 0.002166 0.005251 0.376350 -0.055580 -0.055580 0.004191 4 N 0.002167 -0.085865 0.004190 -0.055581 -0.000365 0.376350 5 N 0.248273 -0.085865 0.004191 -0.000365 -0.055580 -0.000956 6 N -0.085858 0.248272 -0.000365 0.004191 -0.000957 -0.055579 7 N 6.603517 0.248274 -0.000365 -0.000957 0.004191 -0.000365 8 N 0.248274 6.603534 -0.000956 -0.000365 -0.000365 0.004190 9 H -0.000365 -0.000956 0.494681 0.008313 0.008313 0.003063 10 H -0.000957 -0.000365 0.008313 0.494684 0.003063 0.008313 11 H 0.004191 -0.000365 0.008313 0.003063 0.494683 0.000190 12 H -0.000365 0.004190 0.003063 0.008313 0.000190 0.494681 13 H -0.055579 0.004191 0.003063 0.000190 0.008313 0.000480 14 H 0.004191 -0.055580 0.000190 0.003063 0.000480 0.008313 15 H -0.055578 0.376350 0.000480 0.000190 0.000190 0.003063 16 H 0.376352 -0.055580 0.000190 0.000480 0.003063 0.000190 13 14 15 16 1 N -0.055579 -0.000957 -0.000365 0.004191 2 N -0.000365 0.004190 -0.000365 -0.000957 3 N 0.004190 -0.000365 -0.000956 -0.000365 4 N -0.000956 -0.055580 0.004191 -0.000365 5 N 0.376351 -0.000365 0.004190 -0.055581 6 N -0.000365 0.376352 -0.055578 0.004191 7 N -0.055579 0.004191 -0.055578 0.376352 8 N 0.004191 -0.055580 0.376350 -0.055580 9 H 0.003063 0.000190 0.000480 0.000190 10 H 0.000190 0.003063 0.000190 0.000480 11 H 0.008313 0.000480 0.000190 0.003063 12 H 0.000480 0.008313 0.003063 0.000190 13 H 0.494682 0.000190 0.003063 0.008313 14 H 0.000190 0.494683 0.008313 0.003063 15 H 0.003063 0.008313 0.494681 0.008313 16 H 0.008313 0.003063 0.008313 0.494684 Mulliken charges: 1 1 N -0.209821 2 N -0.209820 3 N -0.209817 4 N -0.209817 5 N -0.209816 6 N -0.209821 7 N -0.209820 8 N -0.209818 9 H 0.209819 10 H 0.209818 11 H 0.209818 12 H 0.209819 13 H 0.209819 14 H 0.209819 15 H 0.209820 16 H 0.209818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000003 2 N -0.000002 3 N 0.000002 4 N 0.000003 5 N 0.000003 6 N -0.000003 7 N -0.000002 8 N 0.000002 Electronic spatial extent (au): = 900.6118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0767 YY= -55.0768 ZZ= -35.5284 XY= 0.0000 XZ= -0.0004 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5161 YY= -6.5161 ZZ= 13.0322 XY= 0.0000 XZ= -0.0004 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0973 YYYY= -578.0966 ZZZZ= -66.5777 XXXY= -0.0002 XXXZ= -0.0077 YYYX= 0.0007 YYYZ= 0.0085 ZZZX= -0.0033 ZZZY= 0.0036 XXYY= -192.7000 XXZZ= -72.8491 YYZZ= -72.8489 XXYZ= 0.0028 YYXZ= -0.0026 ZZXY= 0.0000 N-N= 4.294650496741D+02 E-N=-1.895726179122D+03 KE= 4.413637632713D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-311G(d,p)\H8N8\SCAN-USER-1\19-Nov-20 13\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine sc f=conver=9\\(NH)8 Tight Optimisation 6311G\\0,1\N,-1.6693003379,0.6059 070273,-0.1851664277\N,0.6059051019,1.6693057185,-0.1851112161\N,-0.75 1936798,1.6088068464,0.1851983978\N,1.6088113687,0.7519315048,0.185200 2335\N,-1.6088162716,-0.7519423894,0.1851166407\N,1.6693050362,-0.6058 963332,-0.1851607988\N,-0.6059019969,-1.669294919,-0.1852240135\N,0.75 19320999,-1.6088184008,0.1851223677\H,-0.8525661988,1.8240471271,1.167 724351\H,0.6869791945,1.8926642772,-1.1676335673\H,-1.8926287084,0.687 003039,-1.1676937645\H,1.8240684492,0.8525250739,1.1677261362\H,-1.824 0964165,-0.8525930938,1.1676316582\H,1.8926584173,-0.6869350568,-1.167 6871468\H,0.8525376418,-1.8241170656,1.1676380232\H,-0.6869524514,-1.8 925954757,-1.1677615337\\Version=ES64L-G09RevD.01\State=1-A\HF=-442.68 18927\RMSD=8.927e-10\RMSF=9.301e-06\Dipole=0.0000005,0.0000006,0.00001 78\Quadrupole=-4.8445283,-4.8445998,9.6891281,-0.0000087,-0.0001761,-0 .0004274\PG=C01 [X(H8N8)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 1 hours 19 minutes 3.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:30:57 2013.