Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395629/Gau-180011.inp" -scrdir="/scratch/webmo-1704971/395629/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 180012. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) ----------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- H4N2 TS3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.61149 B2 1.02984 B3 1.01305 B4 1.01371 B5 1.0838 A1 98.8223 A2 108.50137 A3 117.53773 A4 61.20154 D1 -142.797 D2 -12.17564 D3 101.06348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6115 estimate D2E/DX2 ! ! R2 R(1,4) 1.0131 estimate D2E/DX2 ! ! R3 R(1,5) 1.0137 estimate D2E/DX2 ! ! R4 R(1,6) 1.0838 estimate D2E/DX2 ! ! R5 R(2,3) 1.0298 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.5014 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.5377 estimate D2E/DX2 ! ! A3 A(2,1,6) 61.2015 estimate D2E/DX2 ! ! A4 A(4,1,5) 113.625 estimate D2E/DX2 ! ! A5 A(4,1,6) 121.264 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.9592 estimate D2E/DX2 ! ! A7 A(1,2,3) 98.8223 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -142.797 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -12.1756 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 101.0635 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.611493 3 1 0 1.017658 0.000000 1.769441 4 1 0 -0.765191 0.580875 -0.321469 5 1 0 0.878647 0.189579 -0.468673 6 1 0 -0.182255 -0.932107 0.522101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611493 0.000000 3 H 2.041212 1.029842 0.000000 4 H 1.013052 2.158535 2.808535 0.000000 5 H 1.013713 2.266065 2.250426 1.696167 0.000000 6 H 1.083804 1.445274 1.965826 1.827714 1.834483 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.711425 0.007147 0.030482 2 7 0 -0.892107 -0.129017 -0.053509 3 1 0 -1.132847 0.870772 -0.108661 4 1 0 1.126549 -0.751643 -0.496950 5 1 0 1.116201 0.913603 -0.174721 6 1 0 0.154874 -0.179640 0.941521 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9048440 21.6861759 20.6572130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7270336948 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 7.51D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806780454 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38367 -14.27951 -0.95921 -0.73278 -0.55967 Alpha occ. eigenvalues -- -0.53885 -0.38175 -0.29274 -0.19039 Alpha virt. eigenvalues -- -0.00777 0.02347 0.05796 0.06730 0.10663 Alpha virt. eigenvalues -- 0.12057 0.12413 0.13487 0.15470 0.15771 Alpha virt. eigenvalues -- 0.19646 0.21769 0.25320 0.44401 0.46431 Alpha virt. eigenvalues -- 0.52253 0.58152 0.63173 0.64384 0.71710 Alpha virt. eigenvalues -- 0.77251 0.79210 0.82115 0.83440 0.87277 Alpha virt. eigenvalues -- 0.96918 1.05876 1.10986 1.23849 1.27432 Alpha virt. eigenvalues -- 1.32770 1.39655 1.42455 1.46293 1.48845 Alpha virt. eigenvalues -- 1.78233 1.81568 1.85116 1.91038 1.97173 Alpha virt. eigenvalues -- 2.02923 2.16917 2.24485 2.35472 2.43310 Alpha virt. eigenvalues -- 2.44850 2.52907 2.68455 2.77886 2.83642 Alpha virt. eigenvalues -- 2.97883 3.68533 3.93739 4.18289 4.37095 Alpha virt. eigenvalues -- 4.59411 4.78663 4.80432 4.86098 4.92720 Alpha virt. eigenvalues -- 4.99269 5.02109 5.06047 5.09410 5.16687 Alpha virt. eigenvalues -- 5.19875 5.48758 35.48485 35.56701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.226235 -0.566622 0.074890 0.243959 0.254416 0.116063 2 N -0.566622 7.810321 0.174336 -0.010190 0.053562 0.203395 3 H 0.074890 0.174336 0.614379 0.006383 -0.027039 -0.018942 4 H 0.243959 -0.010190 0.006383 0.498863 -0.021006 0.015081 5 H 0.254416 0.053562 -0.027039 -0.021006 0.495309 0.003017 6 H 0.116063 0.203395 -0.018942 0.015081 0.003017 0.352291 Mulliken charges: 1 1 N -0.348941 2 N -0.664802 3 H 0.175992 4 H 0.266911 5 H 0.241742 6 H 0.329097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.488809 2 N -0.488809 Electronic spatial extent (au): = 89.7765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6428 Y= 1.6155 Z= 0.0504 Tot= 3.9853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8128 YY= -12.1564 ZZ= -14.7920 XY= -1.8711 XZ= -1.2681 YZ= -0.1187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8924 YY= 1.7640 ZZ= -0.8716 XY= -1.8711 XZ= -1.2681 YZ= -0.1187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9905 YYY= 2.8667 ZZZ= 1.0291 XYY= 3.8776 XXY= 3.1216 XXZ= -2.1955 XZZ= 3.7108 YZZ= 0.1543 YYZ= -0.8841 XYZ= 0.7733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.1708 YYYY= -20.5966 ZZZZ= -21.9996 XXXY= -3.7139 XXXZ= -2.8778 YYYX= -2.1648 YYYZ= -0.0798 ZZZX= -1.2226 ZZZY= -0.3255 XXYY= -14.1697 XXZZ= -19.4500 YYZZ= -7.5233 XXYZ= 0.2462 YYXZ= -1.1661 ZZXY= -1.2268 N-N= 3.972703369476D+01 E-N=-3.409563904409D+02 KE= 1.113915424413D+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 -0.003161632 -0.001983088 -0.003845791 2 7 0.006982142 0.003883255 0.008442311 3 1 -0.003392927 0.000588969 0.002395249 4 1 0.001426359 -0.001678970 0.000138311 5 1 -0.001284652 -0.000863780 0.001379070 6 1 -0.000569289 0.000053613 -0.008509150 ------------------------------------------------------------------- Cartesian Forces: Max 0.008509150 RMS 0.003824779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014442041 RMS 0.005206600 Search for a saddle point. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23019 R2 0.00000 0.45465 R3 0.00000 0.00000 0.45356 R4 -0.00000 -0.00000 -0.00000 0.35539 R5 0.00000 0.00000 0.00000 -0.00000 0.42804 A1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A6 0.00000 0.00000 0.00000 -0.00000 -0.00000 A7 0.00000 0.00000 0.00000 -0.00000 0.00000 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.11976 A2 -0.02667 0.12692 A3 0.00013 0.00414 0.15003 A4 -0.04652 -0.04445 -0.00893 0.07619 A5 0.02218 -0.00891 -0.01581 -0.02644 0.05743 A6 -0.00669 0.01771 -0.03066 -0.02348 -0.02362 A7 0.00000 0.00000 0.00000 -0.00000 0.00000 D1 -0.01814 -0.00692 0.00210 -0.01165 0.02617 D2 0.00803 0.01601 -0.00691 0.01294 0.00190 D3 0.01010 -0.00909 0.00482 -0.00129 -0.02807 A6 A7 D1 D2 D3 A6 0.05766 A7 -0.00000 0.16000 D1 -0.00091 0.00000 0.02705 D2 -0.02541 0.00000 -0.01348 0.02713 D3 0.02632 0.00000 -0.01127 -0.01135 0.02492 ITU= 0 Eigenvalues --- 0.00230 0.07859 0.10620 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23019 0.35539 0.42804 Eigenvalues --- 0.45356 0.45465 Eigenvectors required to have negative eigenvalues: D1 D3 D2 A2 A1 1 0.57735 0.57735 0.57735 -0.00000 -0.00000 A5 R1 A3 A6 R3 1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 RFO step: Lambda0=2.473018636D-03 Lambda=-2.18478611D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04893688 RMS(Int)= 0.00172504 Iteration 2 RMS(Cart)= 0.00126358 RMS(Int)= 0.00070943 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00070943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04528 0.01084 0.00000 0.04664 0.04664 3.09192 R2 1.91439 -0.00208 0.00000 -0.00456 -0.00456 1.90983 R3 1.91564 -0.00191 0.00000 -0.00420 -0.00420 1.91144 R4 2.04809 -0.00405 0.00000 -0.01132 -0.01132 2.03677 R5 1.94612 -0.00299 0.00000 -0.00694 -0.00694 1.93918 A1 1.89371 0.00122 0.00000 0.00735 0.00732 1.90102 A2 2.05142 -0.00080 0.00000 -0.00764 -0.00791 2.04351 A3 1.06817 0.01444 0.00000 0.09027 0.08964 1.15781 A4 1.98313 -0.00087 0.00000 -0.00706 -0.00790 1.97523 A5 2.11646 -0.00193 0.00000 -0.01439 -0.01622 2.10024 A6 2.12859 -0.00255 0.00000 -0.01054 -0.01167 2.11692 A7 1.72477 0.00562 0.00000 0.03465 0.03465 1.75942 D1 -2.49228 0.00021 0.00000 -0.06460 -0.06353 -2.55581 D2 -0.21251 -0.00057 0.00000 -0.07436 -0.07474 -0.28725 D3 1.76389 0.00149 0.00000 -0.05411 -0.05480 1.70909 Item Value Threshold Converged? Maximum Force 0.014442 0.000450 NO RMS Force 0.005207 0.000300 NO Maximum Displacement 0.109577 0.001800 NO RMS Displacement 0.049170 0.001200 NO Predicted change in Energy=-1.018724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003898 0.000585 0.002065 2 7 0 0.020821 0.045790 1.637426 3 1 0 1.029720 -0.010541 1.816243 4 1 0 -0.771811 0.567608 -0.329873 5 1 0 0.866622 0.189610 -0.477083 6 1 0 -0.192595 -0.954705 0.464115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.636173 0.000000 3 H 2.087998 1.026170 0.000000 4 H 1.010638 2.184222 2.861046 0.000000 5 H 1.011492 2.281931 2.307815 1.687903 0.000000 6 H 1.077811 1.556661 2.052743 1.812000 1.821332 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.719621 0.011361 0.023391 2 7 0 -0.908366 -0.133068 -0.053148 3 1 0 -1.188376 0.853958 -0.073112 4 1 0 1.140816 -0.756770 -0.480553 5 1 0 1.114108 0.910580 -0.219309 6 1 0 0.254666 -0.155819 0.981276 --------------------------------------------------------------------- Rotational constants (GHZ): 138.1935811 20.9335483 20.0443630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.2627741717 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 7.63D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999931 0.008462 -0.007084 -0.003999 Ang= 1.35 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.808933605 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0041 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 0.000332433 -0.018110045 0.017410113 2 7 -0.002755883 0.006349766 0.005390622 3 1 0.001550729 0.001342882 -0.003200262 4 1 -0.001238319 -0.001219538 0.001533125 5 1 0.000759075 -0.002150338 -0.000621192 6 1 0.001351965 0.013787273 -0.020512406 ------------------------------------------------------------------- Cartesian Forces: Max 0.020512406 RMS 0.008648224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023348969 RMS 0.008599455 Search for a saddle point. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22922 R2 0.00012 0.45464 R3 -0.00122 0.00012 0.45374 R4 0.03579 -0.00353 -0.00161 0.30288 R5 -0.00200 0.00019 0.00030 -0.00268 0.42853 A1 0.00355 -0.00035 -0.00039 0.00106 -0.00064 A2 -0.00330 0.00032 0.00039 -0.00179 0.00065 A3 -0.03411 0.00340 -0.00062 0.10851 -0.00098 A4 0.00051 -0.00005 0.00019 -0.00649 0.00031 A5 0.00767 -0.00076 0.00003 -0.02148 0.00004 A6 0.00795 -0.00079 -0.00011 -0.01845 -0.00019 A7 0.01355 -0.00132 -0.00167 0.00900 -0.00276 D1 -0.00481 0.00044 0.00199 -0.04118 0.00327 D2 -0.00359 0.00032 0.00223 -0.05100 0.00367 D3 -0.00609 0.00057 0.00182 -0.03314 0.00300 A1 A2 A3 A4 A5 A1 0.12052 A2 -0.02746 0.12773 A3 0.00521 0.00014 -0.00641 A4 -0.04711 -0.04392 -0.00217 0.07604 A5 0.02134 -0.00830 0.01673 -0.02793 0.05072 A6 -0.00717 0.01798 -0.00041 -0.02499 -0.02979 A7 0.00341 -0.00350 0.01489 -0.00218 -0.00218 D1 -0.02330 -0.00197 0.03125 -0.01124 0.01911 D2 0.00207 0.02168 0.03321 0.01304 -0.00755 D3 0.00555 -0.00468 0.02451 -0.00059 -0.03309 A6 A7 D1 D2 D3 A6 0.05209 A7 -0.00072 0.17500 D1 -0.00888 -0.02057 0.04093 D2 -0.03575 -0.02349 0.00038 0.04042 D3 0.02033 -0.01841 0.00300 0.00343 0.03911 ITU= 0 0 Eigenvalues --- -0.09848 0.06578 0.08015 0.10917 0.15947 Eigenvalues --- 0.15963 0.17969 0.23387 0.35658 0.42891 Eigenvalues --- 0.45382 0.45481 Eigenvectors required to have negative eigenvalues: A3 D2 R4 D1 D3 1 -0.76159 0.34094 0.31993 0.27709 0.22344 A5 A6 R1 A7 A4 1 0.17420 0.13406 -0.11445 0.10317 0.03653 RFO step: Lambda0=6.688315969D-03 Lambda=-3.08713109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05855017 RMS(Int)= 0.00533388 Iteration 2 RMS(Cart)= 0.00507406 RMS(Int)= 0.00107517 Iteration 3 RMS(Cart)= 0.00002835 RMS(Int)= 0.00107496 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00107496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09192 0.00238 0.00000 -0.00773 -0.00773 3.08419 R2 1.90983 -0.00025 0.00000 0.00038 0.00038 1.91021 R3 1.91144 0.00055 0.00000 -0.00091 -0.00091 1.91054 R4 2.03677 -0.02125 0.00000 0.04443 0.04443 2.08120 R5 1.93918 0.00089 0.00000 -0.00157 -0.00157 1.93761 A1 1.90102 -0.00176 0.00000 0.00763 0.00761 1.90864 A2 2.04351 0.00162 0.00000 -0.00598 -0.00599 2.03752 A3 1.15781 0.02335 0.00000 -0.11263 -0.11348 1.04433 A4 1.97523 -0.00062 0.00000 0.00387 0.00241 1.97764 A5 2.10024 -0.00509 0.00000 0.02749 0.02514 2.12538 A6 2.11692 -0.00508 0.00000 0.02002 0.01744 2.13436 A7 1.75942 -0.00653 0.00000 0.03098 0.03098 1.79040 D1 -2.55581 0.00098 0.00000 0.16582 0.16681 -2.38899 D2 -0.28725 -0.00015 0.00000 0.17338 0.17225 -0.11500 D3 1.70909 0.00207 0.00000 0.15703 0.15717 1.86626 Item Value Threshold Converged? Maximum Force 0.023349 0.000450 NO RMS Force 0.008599 0.000300 NO Maximum Displacement 0.157499 0.001800 NO RMS Displacement 0.059261 0.001200 NO Predicted change in Energy= 1.962221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007298 -0.001471 -0.019661 2 7 0 0.022377 -0.037555 1.611751 3 1 0 1.023811 0.037568 1.818650 4 1 0 -0.759081 0.599887 -0.327866 5 1 0 0.870107 0.183592 -0.486630 6 1 0 -0.201056 -0.943674 0.516648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.632081 0.000000 3 H 2.108103 1.025339 0.000000 4 H 1.010841 2.186121 2.846478 0.000000 5 H 1.011013 2.273930 2.315009 1.689011 0.000000 6 H 1.101324 1.438827 2.039202 1.845853 1.850591 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.725818 0.006809 0.030820 2 7 0 -0.898854 -0.124591 -0.052026 3 1 0 -1.199151 0.853763 -0.114994 4 1 0 1.149218 -0.690194 -0.566440 5 1 0 1.114472 0.931520 -0.095698 6 1 0 0.146709 -0.270614 0.925573 --------------------------------------------------------------------- Rotational constants (GHZ): 141.1899610 21.0675677 20.1583519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4070426313 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 7.94D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999035 -0.043276 0.007443 0.000001 Ang= -5.03 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806391673 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0040 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 0.000017838 -0.006161692 0.006146291 2 7 -0.005337733 0.001837028 0.004551659 3 1 0.001157208 0.000130639 -0.005039279 4 1 -0.000365132 0.000446346 0.001586018 5 1 0.000707463 -0.002407368 0.000093722 6 1 0.003820357 0.006155047 -0.007338410 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338410 RMS 0.003877016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010017535 RMS 0.004050536 Search for a saddle point. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22986 R2 0.00007 0.45464 R3 -0.00132 0.00013 0.45376 R4 0.04447 -0.00441 -0.00271 0.32326 R5 -0.00207 0.00020 0.00031 -0.00434 0.42853 A1 0.00609 -0.00060 -0.00071 0.00818 -0.00112 A2 -0.00442 0.00043 0.00054 -0.00621 0.00085 A3 -0.03783 0.00378 -0.00015 0.10113 -0.00025 A4 -0.00031 0.00003 0.00029 -0.00907 0.00046 A5 0.00752 -0.00075 0.00005 -0.02093 0.00008 A6 0.01131 -0.00113 -0.00053 -0.01189 -0.00084 A7 0.02305 -0.00226 -0.00289 0.03738 -0.00453 D1 -0.00643 0.00064 0.00216 -0.03037 0.00369 D2 -0.00495 0.00049 0.00237 -0.04099 0.00403 D3 -0.00480 0.00048 0.00163 -0.01696 0.00285 A1 A2 A3 A4 A5 A1 0.12293 A2 -0.02888 0.12850 A3 0.00253 0.00189 -0.00384 A4 -0.04796 -0.04343 -0.00119 0.07634 A5 0.02147 -0.00832 0.01645 -0.02796 0.05068 A6 -0.00478 0.01641 -0.00268 -0.02587 -0.02954 A7 0.01291 -0.00900 0.00412 -0.00553 -0.00173 D1 -0.02053 -0.00276 0.02616 -0.01204 0.01861 D2 0.00466 0.02091 0.02852 0.01229 -0.00798 D3 0.01030 -0.00678 0.01759 -0.00212 -0.03336 A6 A7 D1 D2 D3 A6 0.05410 A7 0.00889 0.21233 D1 -0.00426 -0.01079 0.03402 D2 -0.03149 -0.01430 -0.00573 0.03502 D3 0.02658 -0.00063 0.00017 0.00107 0.04166 ITU= 0 0 0 Eigenvalues --- -0.07704 0.05463 0.07990 0.10993 0.15997 Eigenvalues --- 0.16014 0.19926 0.23838 0.37859 0.42948 Eigenvalues --- 0.45391 0.45506 Eigenvectors required to have negative eigenvalues: A3 D2 R4 D1 D3 1 0.80325 -0.32790 -0.29074 -0.28144 -0.17890 A5 R1 A6 A4 A7 1 -0.16351 0.13485 -0.07376 -0.03067 -0.01065 RFO step: Lambda0=6.756119094D-04 Lambda=-7.92773471D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03484157 RMS(Int)= 0.00107132 Iteration 2 RMS(Cart)= 0.00076603 RMS(Int)= 0.00049842 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00049842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08419 -0.00061 0.00000 -0.00703 -0.00703 3.07716 R2 1.91021 0.00005 0.00000 0.00034 0.00034 1.91056 R3 1.91054 0.00013 0.00000 -0.00064 -0.00064 1.90990 R4 2.08120 -0.00951 0.00000 0.01017 0.01017 2.09137 R5 1.93761 0.00012 0.00000 -0.00134 -0.00134 1.93627 A1 1.90864 -0.00264 0.00000 -0.01247 -0.01220 1.89644 A2 2.03752 0.00130 0.00000 0.00500 0.00485 2.04236 A3 1.04433 0.00558 0.00000 -0.05877 -0.05891 0.98542 A4 1.97764 0.00112 0.00000 0.00844 0.00787 1.98551 A5 2.12538 0.00043 0.00000 0.02816 0.02678 2.15216 A6 2.13436 -0.00309 0.00000 -0.01463 -0.01510 2.11927 A7 1.79040 -0.01002 0.00000 -0.03808 -0.03808 1.75232 D1 -2.38899 0.00065 0.00000 0.05471 0.05547 -2.33353 D2 -0.11500 0.00088 0.00000 0.05926 0.05929 -0.05572 D3 1.86626 -0.00169 0.00000 0.02229 0.02152 1.88779 Item Value Threshold Converged? Maximum Force 0.010018 0.000450 NO RMS Force 0.004051 0.000300 NO Maximum Displacement 0.065964 0.001800 NO RMS Displacement 0.035112 0.001200 NO Predicted change in Energy=-5.625160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007576 -0.002231 -0.024342 2 7 0 0.006239 -0.068032 1.602632 3 1 0 1.008092 0.047253 1.783918 4 1 0 -0.751376 0.617006 -0.316700 5 1 0 0.874705 0.175552 -0.484170 6 1 0 -0.181226 -0.931202 0.551555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.628363 0.000000 3 H 2.074568 1.024629 0.000000 4 H 1.011023 2.174188 2.798739 0.000000 5 H 1.010677 2.273391 2.275626 1.693242 0.000000 6 H 1.106706 1.372942 1.972453 1.864373 1.847329 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.725637 0.001446 0.034848 2 7 0 -0.895940 -0.122084 -0.047565 3 1 0 -1.150942 0.863642 -0.162379 4 1 0 1.134492 -0.700241 -0.567348 5 1 0 1.122618 0.923033 -0.085781 6 1 0 0.085950 -0.241967 0.904531 --------------------------------------------------------------------- Rotational constants (GHZ): 142.5807142 21.2901819 20.3446478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.6044476514 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 8.13D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999946 0.008432 0.003848 0.004653 Ang= 1.19 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806493773 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0037 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 -0.002470813 0.004108634 -0.004775488 2 7 0.000002602 0.000944946 0.000874206 3 1 0.000277334 -0.000995040 0.000054883 4 1 0.000373694 -0.000110893 0.000080893 5 1 0.000748948 -0.000364363 0.001244501 6 1 0.001068236 -0.003583284 0.002521006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775488 RMS 0.001989636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004152079 RMS 0.001359670 Search for a saddle point. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22952 R2 0.00020 0.45459 R3 -0.00122 0.00009 0.45376 R4 0.04363 -0.00372 -0.00244 0.31262 R5 -0.00192 0.00014 0.00033 -0.00404 0.42859 A1 0.00690 -0.00086 -0.00071 0.01102 -0.00103 A2 -0.00422 0.00029 0.00036 -0.00380 0.00054 A3 -0.03459 0.00227 -0.00009 0.12016 0.00038 A4 -0.00088 0.00025 0.00033 -0.01186 0.00045 A5 0.00577 -0.00002 0.00004 -0.02943 -0.00019 A6 0.01295 -0.00171 -0.00069 -0.00507 -0.00095 A7 0.02555 -0.00302 -0.00291 0.04598 -0.00431 D1 -0.01082 0.00235 0.00204 -0.04932 0.00288 D2 -0.00919 0.00215 0.00215 -0.05904 0.00302 D3 -0.00656 0.00118 0.00142 -0.02413 0.00221 A1 A2 A3 A4 A5 A1 0.12313 A2 -0.03018 0.12843 A3 0.00216 -0.00568 -0.01479 A4 -0.04776 -0.04245 0.00120 0.07593 A5 0.02163 -0.00477 0.02084 -0.02903 0.04881 A6 -0.00567 0.01410 -0.00993 -0.02463 -0.02608 A7 0.01354 -0.01277 0.00261 -0.00496 -0.00108 D1 -0.02097 0.00591 0.03147 -0.01398 0.01641 D2 0.00353 0.02967 0.03011 0.01082 -0.00837 D3 0.00924 -0.00274 0.01487 -0.00240 -0.03190 A6 A7 D1 D2 D3 A6 0.05035 A7 0.00635 0.21446 D1 0.00284 -0.01164 0.03437 D2 -0.02554 -0.01711 -0.00083 0.04457 D3 0.02836 -0.00337 0.00647 0.00958 0.04756 ITU= 0 0 0 0 Eigenvalues --- -0.10203 0.06338 0.08144 0.10554 0.15858 Eigenvalues --- 0.15961 0.19675 0.23852 0.39139 0.42967 Eigenvalues --- 0.45392 0.45516 Eigenvectors required to have negative eigenvalues: A3 R4 D2 D1 A5 1 0.80075 -0.34301 -0.30484 -0.29782 -0.16827 D3 R1 A2 A4 A6 1 -0.11902 0.11172 0.05368 -0.03759 -0.01425 RFO step: Lambda0=4.668644647D-05 Lambda=-1.02595306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787696 RMS(Int)= 0.00006672 Iteration 2 RMS(Cart)= 0.00005311 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07716 0.00093 0.00000 0.00496 0.00496 3.08212 R2 1.91056 -0.00037 0.00000 -0.00074 -0.00074 1.90982 R3 1.90990 0.00002 0.00000 0.00023 0.00023 1.91013 R4 2.09137 0.00415 0.00000 0.00133 0.00133 2.09270 R5 1.93627 0.00017 0.00000 0.00066 0.00066 1.93693 A1 1.89644 0.00006 0.00000 -0.00202 -0.00203 1.89441 A2 2.04236 -0.00185 0.00000 -0.00838 -0.00839 2.03397 A3 0.98542 -0.00117 0.00000 0.01499 0.01499 1.00041 A4 1.98551 0.00074 0.00000 0.00302 0.00301 1.98851 A5 2.15216 0.00104 0.00000 0.00404 0.00404 2.15619 A6 2.11927 -0.00103 0.00000 -0.00814 -0.00813 2.11114 A7 1.75232 0.00013 0.00000 -0.00267 -0.00267 1.74965 D1 -2.33353 -0.00008 0.00000 -0.01128 -0.01129 -2.34481 D2 -0.05572 -0.00060 0.00000 -0.01628 -0.01626 -0.07197 D3 1.88779 -0.00126 0.00000 -0.01770 -0.01771 1.87008 Item Value Threshold Converged? Maximum Force 0.004152 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.018208 0.001800 NO RMS Displacement 0.007876 0.001200 NO Predicted change in Energy=-2.797697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009767 -0.002464 -0.023928 2 7 0 0.006192 -0.058397 1.606021 3 1 0 1.010634 0.044749 1.782188 4 1 0 -0.752856 0.616660 -0.316985 5 1 0 0.875399 0.175461 -0.478392 6 1 0 -0.180744 -0.937662 0.543989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.630987 0.000000 3 H 2.074971 1.024977 0.000000 4 H 1.010632 2.174812 2.800626 0.000000 5 H 1.010798 2.270460 2.268391 1.694674 0.000000 6 H 1.107411 1.391389 1.979305 1.866683 1.843839 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.726510 0.001563 0.034145 2 7 0 -0.897603 -0.123401 -0.048063 3 1 0 -1.151122 0.863665 -0.157637 4 1 0 1.133804 -0.703994 -0.563917 5 1 0 1.115637 0.925126 -0.097483 6 1 0 0.099330 -0.231930 0.916463 --------------------------------------------------------------------- Rotational constants (GHZ): 141.5247527 21.2330139 20.3011163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5415563133 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 8.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003332 -0.000973 -0.000509 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.806529503 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0038 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 -0.001348606 0.000417785 -0.001383045 2 7 0.000049266 0.000280786 0.000523896 3 1 0.000214974 -0.000623775 0.000077723 4 1 0.000020974 -0.000289530 -0.000173622 5 1 0.000284189 -0.000193348 0.000684502 6 1 0.000779204 0.000408083 0.000270546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383045 RMS 0.000589311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175495 RMS 0.000528579 Search for a saddle point. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22335 R2 0.00129 0.45436 R3 -0.00063 0.00001 0.45376 R4 0.04974 -0.00429 -0.00253 0.31838 R5 -0.00318 0.00042 0.00038 -0.00490 0.42833 A1 0.00566 -0.00079 -0.00098 0.01037 -0.00101 A2 0.00567 -0.00174 -0.00054 -0.00851 0.00289 A3 -0.03395 0.00200 0.00107 0.13326 0.00032 A4 -0.00615 0.00135 0.00074 -0.01206 -0.00060 A5 -0.00122 0.00149 0.00073 -0.02811 -0.00172 A6 0.01982 -0.00335 -0.00168 -0.00852 0.00093 A7 0.02974 -0.00424 -0.00347 0.05274 -0.00355 D1 -0.00404 0.00081 0.00145 -0.04728 0.00433 D2 -0.00243 0.00046 0.00110 -0.06197 0.00506 D3 0.00603 -0.00186 -0.00012 -0.02487 0.00541 A1 A2 A3 A4 A5 A1 0.12616 A2 -0.02762 0.11113 A3 -0.00615 -0.01047 0.00260 A4 -0.04917 -0.03367 0.00312 0.07199 A5 0.01846 0.00671 0.02619 -0.03417 0.04273 A6 -0.00056 0.00264 -0.02240 -0.01905 -0.02015 A7 0.01807 -0.01867 -0.00806 -0.00363 -0.00058 D1 -0.01813 -0.00558 0.02583 -0.00912 0.02246 D2 0.00945 0.01791 0.01514 0.01646 -0.00255 D3 0.01767 -0.02396 -0.00458 0.00705 -0.02164 A6 A7 D1 D2 D3 A6 0.04603 A7 0.00623 0.22070 D1 -0.00333 -0.01154 0.02918 D2 -0.02904 -0.01608 -0.00652 0.04213 D3 0.01982 -0.00185 -0.00346 0.00236 0.03255 ITU= 0 0 0 0 0 Eigenvalues --- -0.08982 0.02873 0.08111 0.09529 0.13830 Eigenvalues --- 0.16013 0.19960 0.24461 0.40593 0.43092 Eigenvalues --- 0.45393 0.45515 Eigenvectors required to have negative eigenvalues: A3 R4 D1 D2 A5 1 0.78874 -0.37597 -0.30022 -0.28033 -0.19549 R1 D3 A7 A2 A1 1 0.13340 -0.07342 0.04484 0.04075 0.03779 RFO step: Lambda0=3.888786866D-06 Lambda=-7.85743833D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275918 RMS(Int)= 0.00014372 Iteration 2 RMS(Cart)= 0.00011073 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08212 0.00062 0.00000 0.00430 0.00430 3.08642 R2 1.90982 -0.00014 0.00000 -0.00058 -0.00058 1.90923 R3 1.91013 -0.00009 0.00000 -0.00018 -0.00018 1.90995 R4 2.09270 -0.00033 0.00000 -0.00598 -0.00598 2.08672 R5 1.93693 0.00016 0.00000 0.00133 0.00133 1.93826 A1 1.89441 0.00051 0.00000 0.00555 0.00555 1.89996 A2 2.03397 -0.00099 0.00000 -0.01235 -0.01233 2.02165 A3 1.00041 -0.00118 0.00000 -0.01142 -0.01144 0.98897 A4 1.98851 0.00040 0.00000 0.00761 0.00758 1.99609 A5 2.15619 0.00038 0.00000 0.00732 0.00728 2.16347 A6 2.11114 -0.00039 0.00000 -0.01097 -0.01107 2.10007 A7 1.74965 0.00014 0.00000 -0.00288 -0.00288 1.74677 D1 -2.34481 -0.00043 0.00000 -0.02446 -0.02445 -2.36926 D2 -0.07197 -0.00023 0.00000 -0.01916 -0.01922 -0.09119 D3 1.87008 -0.00056 0.00000 -0.02974 -0.02969 1.84039 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.026361 0.001800 NO RMS Displacement 0.012779 0.001200 NO Predicted change in Energy=-3.743477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013480 -0.000751 -0.026429 2 7 0 0.004445 -0.053862 1.605874 3 1 0 1.012163 0.030800 1.777228 4 1 0 -0.758694 0.612620 -0.325069 5 1 0 0.876545 0.177223 -0.471065 6 1 0 -0.172120 -0.927683 0.552353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.633265 0.000000 3 H 2.075119 1.025683 0.000000 4 H 1.010323 2.180624 2.809645 0.000000 5 H 1.010703 2.264428 2.257134 1.698497 0.000000 6 H 1.104246 1.380089 1.954875 1.867209 1.835184 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.728233 0.002000 0.034943 2 7 0 -0.897863 -0.126193 -0.048326 3 1 0 -1.150364 0.861616 -0.160135 4 1 0 1.142457 -0.716846 -0.541624 5 1 0 1.105402 0.927299 -0.117001 6 1 0 0.089919 -0.202719 0.912442 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0319393 21.2231215 20.2595866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5538929788 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 8.08D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999948 0.010085 0.000826 -0.000820 Ang= 1.16 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806557729 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0037 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 0.001154189 0.002373669 -0.003192573 2 7 0.000272235 0.000171177 0.000565407 3 1 -0.000246305 -0.000190346 -0.000033351 4 1 0.000154401 0.000027193 0.000149330 5 1 -0.000327886 0.000745520 0.000048721 6 1 -0.001006634 -0.003127212 0.002462466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192573 RMS 0.001399388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004060376 RMS 0.001110788 Search for a saddle point. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21509 R2 0.00271 0.45411 R3 0.00112 -0.00027 0.45349 R4 0.04488 -0.00334 -0.00248 0.32725 R5 -0.00299 0.00040 0.00044 -0.00749 0.42863 A1 0.00249 -0.00034 -0.00028 0.00867 -0.00061 A2 0.01497 -0.00354 -0.00294 0.01138 0.00174 A3 -0.02103 -0.00055 -0.00180 0.15449 -0.00027 A4 -0.01026 0.00226 0.00201 -0.02730 0.00037 A5 -0.00705 0.00286 0.00262 -0.04854 -0.00069 A6 0.02133 -0.00412 -0.00310 0.01672 -0.00066 A7 0.03049 -0.00480 -0.00391 0.07455 -0.00456 D1 -0.00306 0.00039 0.00105 -0.01515 0.00192 D2 -0.00225 0.00018 0.00108 -0.03569 0.00338 D3 0.01023 -0.00335 -0.00196 0.02866 0.00216 A1 A2 A3 A4 A5 A1 0.12522 A2 -0.02539 0.10202 A3 -0.00157 -0.02626 -0.02360 A4 -0.04992 -0.03111 0.00918 0.07272 A5 0.01649 0.01096 0.03575 -0.03339 0.04436 A6 -0.00117 0.00547 -0.02355 -0.02407 -0.02821 A7 0.01674 -0.01851 -0.00780 -0.00624 -0.00465 D1 -0.02357 -0.00505 0.02739 -0.01186 0.02105 D2 0.00397 0.01640 0.01598 0.01619 -0.00114 D3 0.01306 -0.02562 -0.00909 0.00270 -0.02676 A6 A7 D1 D2 D3 A6 0.05963 A7 0.01083 0.22273 D1 -0.00210 -0.01403 0.03231 D2 -0.03290 -0.02333 -0.01183 0.03003 D3 0.02937 -0.00233 -0.00483 -0.01074 0.03126 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12116 0.01032 0.08133 0.11380 0.13237 Eigenvalues --- 0.15998 0.19801 0.23273 0.42077 0.43773 Eigenvalues --- 0.45400 0.45627 Eigenvectors required to have negative eigenvalues: A3 R4 A5 D1 D2 1 -0.84336 0.36912 0.22826 0.17399 0.15620 A2 D3 A7 A4 R1 1 -0.13630 -0.07892 -0.07615 0.07490 -0.07275 RFO step: Lambda0=2.908547766D-05 Lambda=-6.53605640D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00949861 RMS(Int)= 0.00015086 Iteration 2 RMS(Cart)= 0.00013385 RMS(Int)= 0.00001810 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08642 0.00053 0.00000 0.00371 0.00371 3.09014 R2 1.90923 -0.00014 0.00000 -0.00047 -0.00047 1.90877 R3 1.90995 -0.00018 0.00000 -0.00033 -0.00033 1.90962 R4 2.08672 0.00406 0.00000 0.00486 0.00486 2.09158 R5 1.93826 -0.00026 0.00000 -0.00006 -0.00006 1.93820 A1 1.89996 -0.00029 0.00000 -0.00399 -0.00400 1.89596 A2 2.02165 -0.00030 0.00000 -0.00525 -0.00528 2.01636 A3 0.98897 -0.00065 0.00000 0.01113 0.01113 1.00010 A4 1.99609 -0.00021 0.00000 -0.00182 -0.00184 1.99425 A5 2.16347 -0.00012 0.00000 -0.00311 -0.00311 2.16036 A6 2.10007 0.00069 0.00000 0.00508 0.00511 2.10518 A7 1.74677 0.00003 0.00000 -0.00749 -0.00749 1.73928 D1 -2.36926 0.00017 0.00000 -0.02385 -0.02387 -2.39313 D2 -0.09119 -0.00066 0.00000 -0.03465 -0.03461 -0.12580 D3 1.84039 0.00017 0.00000 -0.02269 -0.02271 1.81767 Item Value Threshold Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.023457 0.001800 NO RMS Displacement 0.009488 0.001200 NO Predicted change in Energy=-1.821027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012962 -0.001938 -0.026086 2 7 0 0.003407 -0.041449 1.608586 3 1 0 1.013933 0.022370 1.772058 4 1 0 -0.759559 0.608398 -0.326647 5 1 0 0.877593 0.183519 -0.466177 6 1 0 -0.173554 -0.932553 0.551159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.635231 0.000000 3 H 2.070851 1.025651 0.000000 4 H 1.010076 2.179345 2.809496 0.000000 5 H 1.010527 2.262621 2.248166 1.697132 0.000000 6 H 1.106817 1.394107 1.952588 1.867746 1.839973 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.728658 0.002502 0.035435 2 7 0 -0.899162 -0.126969 -0.050687 3 1 0 -1.145667 0.863970 -0.146782 4 1 0 1.140622 -0.721986 -0.535228 5 1 0 1.101592 0.926410 -0.133326 6 1 0 0.096979 -0.197124 0.922100 --------------------------------------------------------------------- Rotational constants (GHZ): 141.1004904 21.1930083 20.2353839 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5083388850 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 8.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002318 -0.000540 0.000102 Ang= 0.27 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806565484 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0038 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 0.000846272 -0.000371193 -0.000861665 2 7 0.000329087 -0.000566345 -0.000338742 3 1 -0.000088325 -0.000015596 0.000545971 4 1 -0.000164105 -0.000122146 0.000023869 5 1 -0.000246990 0.000546689 -0.000274814 6 1 -0.000675939 0.000528591 0.000905383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905383 RMS 0.000498898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850986 RMS 0.000619878 Search for a saddle point. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21020 R2 0.00324 0.45408 R3 0.00210 -0.00039 0.45333 R4 0.03571 -0.00256 -0.00097 0.31947 R5 -0.00210 0.00028 0.00028 -0.00599 0.42847 A1 0.00287 -0.00017 -0.00019 0.00595 -0.00048 A2 0.01720 -0.00343 -0.00355 0.01537 0.00122 A3 -0.01243 -0.00160 -0.00292 0.16162 -0.00065 A4 -0.01002 0.00208 0.00200 -0.02638 0.00029 A5 -0.00634 0.00248 0.00261 -0.04698 -0.00082 A6 0.01574 -0.00309 -0.00249 0.00917 -0.00024 A7 0.02767 -0.00366 -0.00310 0.06297 -0.00389 D1 -0.00093 0.00059 0.00123 -0.01280 0.00213 D2 0.00256 0.00038 0.00079 -0.03110 0.00315 D3 0.01089 -0.00247 -0.00167 0.02635 0.00252 A1 A2 A3 A4 A5 A1 0.12560 A2 -0.02494 0.10361 A3 -0.00452 -0.03840 -0.03185 A4 -0.04992 -0.03200 0.01299 0.07277 A5 0.01609 0.00840 0.04348 -0.03288 0.04648 A6 0.00035 0.01443 -0.02622 -0.02624 -0.03369 A7 0.01927 -0.01149 -0.01817 -0.00764 -0.00898 D1 -0.02490 -0.00587 0.01165 -0.01141 0.02097 D2 0.00330 0.01593 -0.00751 0.01600 -0.00293 D3 0.01303 -0.02125 -0.03374 0.00183 -0.03088 A6 A7 D1 D2 D3 A6 0.06594 A7 0.01820 0.23683 D1 0.00313 -0.00924 0.02860 D2 -0.02173 -0.01247 -0.01720 0.02289 D3 0.04261 0.01090 -0.00757 -0.01155 0.03662 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13583 0.00040 0.08157 0.13089 0.13412 Eigenvalues --- 0.16028 0.20152 0.24833 0.41275 0.43167 Eigenvalues --- 0.45373 0.45473 Eigenvectors required to have negative eigenvalues: A3 R4 A5 D3 A2 1 -0.85321 0.36629 0.22640 -0.18494 -0.17375 A7 A4 D1 A6 R1 1 -0.08847 0.07656 0.06449 -0.04995 -0.03797 RFO step: Lambda0=1.215077441D-05 Lambda=-4.39418414D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04224343 RMS(Int)= 0.00260356 Iteration 2 RMS(Cart)= 0.00235348 RMS(Int)= 0.00005134 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00005113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09014 0.00022 0.00000 0.00904 0.00904 3.09918 R2 1.90877 0.00004 0.00000 -0.00004 -0.00004 1.90872 R3 1.90962 0.00000 0.00000 0.00045 0.00045 1.91006 R4 2.09158 0.00013 0.00000 -0.01876 -0.01876 2.07283 R5 1.93820 -0.00000 0.00000 0.00211 0.00211 1.94031 A1 1.89596 0.00001 0.00000 -0.00914 -0.00918 1.88678 A2 2.01636 0.00017 0.00000 -0.00661 -0.00668 2.00968 A3 1.00010 -0.00185 0.00000 0.00642 0.00643 1.00653 A4 1.99425 -0.00012 0.00000 -0.00284 -0.00292 1.99133 A5 2.16036 -0.00035 0.00000 -0.02547 -0.02551 2.13485 A6 2.10518 0.00089 0.00000 0.03109 0.03116 2.13634 A7 1.73928 0.00107 0.00000 -0.00207 -0.00207 1.73721 D1 -2.39313 -0.00015 0.00000 -0.13039 -0.13042 -2.52355 D2 -0.12580 -0.00018 0.00000 -0.14816 -0.14804 -0.27384 D3 1.81767 0.00033 0.00000 -0.10532 -0.10540 1.71227 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.104353 0.001800 NO RMS Displacement 0.042219 0.001200 NO Predicted change in Energy=-1.702967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008268 -0.004517 -0.029035 2 7 0 0.003117 0.002585 1.610924 3 1 0 1.016210 -0.032852 1.774127 4 1 0 -0.772525 0.578008 -0.340134 5 1 0 0.877875 0.209431 -0.465633 6 1 0 -0.167550 -0.914308 0.562643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.640013 0.000000 3 H 2.074066 1.026766 0.000000 4 H 1.010053 2.177007 2.835987 0.000000 5 H 1.010763 2.262758 2.257070 1.695706 0.000000 6 H 1.096892 1.403108 1.909436 1.846079 1.847445 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.730643 0.007719 0.038382 2 7 0 -0.900551 -0.131929 -0.058293 3 1 0 -1.154203 0.862154 -0.099621 4 1 0 1.142241 -0.759270 -0.473986 5 1 0 1.099519 0.915282 -0.210418 6 1 0 0.101799 -0.148701 0.923402 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2675964 21.1312857 20.1283953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4754566573 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 7.89D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999802 0.019861 -0.000422 -0.000642 Ang= 2.28 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806477125 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0038 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 0.002573457 0.001803300 -0.001198325 2 7 -0.000279454 -0.000205861 0.001051583 3 1 -0.000034325 0.001018783 -0.000414904 4 1 0.000009877 -0.000207564 0.000755811 5 1 -0.000339735 0.000099543 -0.000532771 6 1 -0.001929820 -0.002508201 0.000338606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573457 RMS 0.001176190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642032 RMS 0.001134448 Search for a saddle point. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20255 R2 0.00481 0.45382 R3 0.00313 -0.00057 0.45318 R4 0.01516 -0.00005 0.00181 0.28864 R5 -0.00063 0.00002 0.00010 -0.00268 0.42823 A1 0.00707 -0.00068 -0.00073 0.01029 -0.00116 A2 0.01423 -0.00349 -0.00341 0.01951 0.00106 A3 -0.00436 -0.00246 -0.00540 0.19599 -0.00327 A4 -0.00832 0.00191 0.00187 -0.02495 0.00018 A5 0.00097 0.00170 0.00190 -0.04111 -0.00151 A6 0.00237 -0.00162 -0.00042 -0.01544 0.00174 A7 0.02194 -0.00275 -0.00225 0.04511 -0.00304 D1 0.00062 -0.00015 0.00115 -0.00838 0.00201 D2 0.00791 -0.00114 0.00015 -0.01702 0.00210 D3 0.00520 -0.00254 -0.00087 0.02212 0.00304 A1 A2 A3 A4 A5 A1 0.12502 A2 -0.02546 0.11289 A3 -0.00783 -0.02523 -0.07516 A4 -0.05027 -0.03462 0.00814 0.07337 A5 0.01480 0.00048 0.02754 -0.03121 0.05081 A6 0.00436 0.01972 0.01905 -0.02677 -0.03271 A7 0.02280 -0.00919 0.00731 -0.00785 -0.00774 D1 -0.02695 -0.00665 0.01292 -0.01060 0.02148 D2 -0.00020 0.01888 -0.00502 0.01508 -0.00801 D3 0.01285 -0.01358 -0.00535 0.00054 -0.03525 A6 A7 D1 D2 D3 A6 0.04279 A7 0.00630 0.23309 D1 0.00311 -0.01260 0.03047 D2 -0.01428 -0.01080 -0.01655 0.02170 D3 0.03706 0.00552 -0.00680 -0.00602 0.04021 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17785 0.00413 0.07868 0.11737 0.13650 Eigenvalues --- 0.15825 0.19780 0.23844 0.39495 0.42889 Eigenvalues --- 0.45319 0.45424 Eigenvectors required to have negative eigenvalues: A3 R4 A5 A2 A6 1 0.89094 -0.40189 -0.12245 0.10769 -0.07969 D1 D3 A4 A1 A7 1 -0.07253 0.05445 -0.03588 0.03435 0.02296 RFO step: Lambda0=1.264983672D-05 Lambda=-1.92097473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03255172 RMS(Int)= 0.00153039 Iteration 2 RMS(Cart)= 0.00135250 RMS(Int)= 0.00002427 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09918 0.00064 0.00000 -0.00564 -0.00564 3.09354 R2 1.90872 -0.00036 0.00000 0.00003 0.00003 1.90875 R3 1.91006 -0.00005 0.00000 -0.00024 -0.00024 1.90983 R4 2.07283 0.00254 0.00000 0.01243 0.01243 2.08526 R5 1.94031 -0.00013 0.00000 -0.00172 -0.00172 1.93858 A1 1.88678 -0.00088 0.00000 0.00501 0.00498 1.89176 A2 2.00968 0.00086 0.00000 0.00822 0.00819 2.01787 A3 1.00653 0.00264 0.00000 -0.00112 -0.00112 1.00541 A4 1.99133 -0.00012 0.00000 0.00069 0.00063 1.99196 A5 2.13485 -0.00106 0.00000 0.01384 0.01382 2.14867 A6 2.13634 0.00059 0.00000 -0.01760 -0.01760 2.11874 A7 1.73721 -0.00076 0.00000 0.00409 0.00409 1.74130 D1 -2.52355 0.00051 0.00000 0.09873 0.09871 -2.42484 D2 -0.27384 0.00027 0.00000 0.11059 0.11063 -0.16321 D3 1.71227 0.00117 0.00000 0.08511 0.08509 1.79736 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.081762 0.001800 NO RMS Displacement 0.032581 0.001200 NO Predicted change in Energy=-9.260000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010524 -0.003261 -0.026680 2 7 0 0.003991 -0.030274 1.610063 3 1 0 1.015542 0.010415 1.775855 4 1 0 -0.762338 0.599859 -0.328768 5 1 0 0.877574 0.190613 -0.468362 6 1 0 -0.175386 -0.929005 0.550785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637030 0.000000 3 H 2.074158 1.025855 0.000000 4 H 1.010067 2.177933 2.817400 0.000000 5 H 1.010637 2.265345 2.255663 1.695960 0.000000 6 H 1.103471 1.400701 1.949774 1.858911 1.844161 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.729268 0.004073 0.035995 2 7 0 -0.900040 -0.127670 -0.052711 3 1 0 -1.150796 0.863914 -0.131830 4 1 0 1.139257 -0.729657 -0.524170 5 1 0 1.103992 0.924096 -0.149818 6 1 0 0.102953 -0.193169 0.922829 --------------------------------------------------------------------- Rotational constants (GHZ): 141.0991451 21.1539041 20.1879644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4837343660 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 7.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999849 -0.017358 -0.000055 0.000550 Ang= -1.99 deg. ExpMin= 6.39D-02 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=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.806574350 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0038 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 0.000809635 -0.000126407 -0.000248316 2 7 -0.000098927 -0.000195340 0.000263989 3 1 0.000008961 0.000152884 0.000010958 4 1 -0.000134268 -0.000119639 0.000174018 5 1 -0.000163383 0.000079985 -0.000184184 6 1 -0.000422018 0.000208517 -0.000016465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809635 RMS 0.000260965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335078 RMS 0.000184242 Search for a saddle point. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19999 R2 0.00518 0.45378 R3 0.00326 -0.00059 0.45317 R4 0.01348 0.00014 0.00204 0.28513 R5 -0.00081 0.00002 0.00013 -0.00216 0.42824 A1 0.00945 -0.00093 -0.00089 0.00983 -0.00118 A2 0.01494 -0.00354 -0.00332 0.01714 0.00147 A3 -0.00192 -0.00274 -0.00544 0.19375 -0.00286 A4 -0.00913 0.00195 0.00189 -0.02311 -0.00002 A5 0.00127 0.00158 0.00168 -0.03674 -0.00210 A6 0.00348 -0.00165 -0.00031 -0.01983 0.00214 A7 0.02478 -0.00288 -0.00232 0.03946 -0.00273 D1 -0.00159 0.00006 0.00132 -0.00689 0.00179 D2 0.00759 -0.00117 0.00024 -0.01532 0.00193 D3 0.00490 -0.00245 -0.00060 0.01889 0.00337 A1 A2 A3 A4 A5 A1 0.12401 A2 -0.02633 0.10852 A3 -0.00912 -0.03052 -0.07844 A4 -0.04976 -0.03246 0.01043 0.07231 A5 0.01506 0.00527 0.03239 -0.03343 0.04549 A6 0.00390 0.01348 0.01271 -0.02410 -0.02599 A7 0.02233 -0.01480 0.00191 -0.00539 -0.00217 D1 -0.02557 -0.00546 0.01578 -0.01185 0.02026 D2 0.00014 0.01850 -0.00473 0.01469 -0.00800 D3 0.01325 -0.01922 -0.00943 0.00233 -0.02957 A6 A7 D1 D2 D3 A6 0.03447 A7 0.00006 0.22943 D1 0.00488 -0.01013 0.02981 D2 -0.01451 -0.01010 -0.01656 0.02117 D3 0.02987 0.00111 -0.00520 -0.00631 0.03444 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18205 0.00412 0.07734 0.10031 0.13220 Eigenvalues --- 0.15697 0.19445 0.24116 0.38417 0.42866 Eigenvalues --- 0.45313 0.45422 Eigenvectors required to have negative eigenvalues: A3 R4 A5 A2 D1 1 0.88658 -0.39679 -0.14002 0.12460 -0.07903 D3 A6 A4 A1 A7 1 0.07235 -0.07126 -0.04698 0.03577 0.03232 RFO step: Lambda0=4.229119166D-08 Lambda=-5.05281173D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310406 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09354 0.00027 0.00000 0.00050 0.00050 3.09404 R2 1.90875 -0.00002 0.00000 0.00005 0.00005 1.90880 R3 1.90983 -0.00005 0.00000 -0.00011 -0.00011 1.90972 R4 2.08526 -0.00012 0.00000 -0.00002 -0.00002 2.08524 R5 1.93858 0.00002 0.00000 -0.00014 -0.00014 1.93845 A1 1.89176 -0.00018 0.00000 -0.00046 -0.00046 1.89129 A2 2.01787 0.00032 0.00000 0.00289 0.00289 2.02076 A3 1.00541 -0.00005 0.00000 -0.00113 -0.00113 1.00428 A4 1.99196 0.00000 0.00000 -0.00008 -0.00008 1.99187 A5 2.14867 -0.00034 0.00000 -0.00166 -0.00166 2.14701 A6 2.11874 0.00030 0.00000 0.00132 0.00132 2.12006 A7 1.74130 0.00001 0.00000 0.00094 0.00094 1.74223 D1 -2.42484 -0.00004 0.00000 0.00774 0.00774 -2.41709 D2 -0.16321 0.00006 0.00000 0.00961 0.00961 -0.15361 D3 1.79736 0.00026 0.00000 0.00951 0.00951 1.80687 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000184 0.000300 YES Maximum Displacement 0.006937 0.001800 NO RMS Displacement 0.003106 0.001200 NO Predicted change in Energy=-2.505255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009856 -0.003225 -0.026754 2 7 0 0.004257 -0.033611 1.610199 3 1 0 1.015196 0.014086 1.777402 4 1 0 -0.761465 0.600941 -0.327343 5 1 0 0.877467 0.189288 -0.470457 6 1 0 -0.176741 -0.929132 0.549846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637296 0.000000 3 H 2.075092 1.025782 0.000000 4 H 1.010093 2.177856 2.816181 0.000000 5 H 1.010582 2.267446 2.258879 1.695889 0.000000 6 H 1.103459 1.399667 1.953783 1.858087 1.844786 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.729371 0.003914 0.035773 2 7 0 -0.900306 -0.127025 -0.052227 3 1 0 -1.151360 0.864212 -0.133769 4 1 0 1.138293 -0.727134 -0.528709 5 1 0 1.106704 0.924115 -0.143459 6 1 0 0.102909 -0.199416 0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2135948 21.1425155 20.1792121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4804888453 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 8.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395629/Gau-180012.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.002130 -0.000018 0.000191 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=19242809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -111.806577439 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0038 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 0.000327156 0.000033025 -0.000234827 2 7 -0.000100203 -0.000000268 0.000211293 3 1 0.000026297 0.000027050 -0.000030594 4 1 -0.000073365 -0.000072360 0.000121435 5 1 -0.000042035 -0.000001412 -0.000044358 6 1 -0.000137850 0.000013964 -0.000022949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327156 RMS 0.000122278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179508 RMS 0.000083930 Search for a saddle point. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19291 R2 0.00602 0.45369 R3 0.00396 -0.00068 0.45311 R4 0.01332 0.00008 0.00212 0.28298 R5 -0.00133 0.00005 0.00020 -0.00148 0.42821 A1 0.01542 -0.00155 -0.00149 0.00793 -0.00087 A2 0.00981 -0.00297 -0.00281 0.01821 0.00117 A3 -0.00058 -0.00306 -0.00550 0.19593 -0.00269 A4 -0.01073 0.00209 0.00205 -0.02204 -0.00021 A5 0.00720 0.00092 0.00101 -0.03714 -0.00199 A6 -0.00052 -0.00110 0.00010 -0.02126 0.00197 A7 0.02798 -0.00305 -0.00260 0.03510 -0.00247 D1 -0.00534 0.00063 0.00166 -0.00663 0.00116 D2 0.00293 -0.00051 0.00067 -0.01449 0.00106 D3 -0.00258 -0.00143 0.00018 0.01856 0.00259 A1 A2 A3 A4 A5 A1 0.12001 A2 -0.02300 0.10532 A3 -0.01024 -0.03163 -0.07689 A4 -0.04846 -0.03332 0.01088 0.07176 A5 0.01132 0.00927 0.03253 -0.03247 0.04132 A6 0.00698 0.01038 0.01193 -0.02461 -0.02226 A7 0.02092 -0.01423 0.00027 -0.00429 -0.00279 D1 -0.02282 -0.00732 0.01438 -0.01309 0.02286 D2 0.00377 0.01581 -0.00745 0.01317 -0.00416 D3 0.01882 -0.02444 -0.01179 0.00057 -0.02339 A6 A7 D1 D2 D3 A6 0.03083 A7 0.00055 0.22905 D1 0.00454 -0.00830 0.03204 D2 -0.01529 -0.00759 -0.01523 0.02128 D3 0.02622 0.00352 -0.00426 -0.00720 0.03087 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18353 0.00708 0.07381 0.09100 0.13228 Eigenvalues --- 0.15062 0.18622 0.24464 0.38179 0.42848 Eigenvalues --- 0.45303 0.45421 Eigenvectors required to have negative eigenvalues: A3 R4 A5 A2 D3 1 -0.88275 0.40038 0.14435 -0.13229 -0.08875 A6 D1 A4 A1 A7 1 0.07007 0.06763 0.04706 -0.03434 -0.03249 RFO step: Lambda0=4.481590291D-08 Lambda=-8.15940274D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068447 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09404 0.00018 0.00000 0.00109 0.00109 3.09513 R2 1.90880 -0.00002 0.00000 -0.00007 -0.00007 1.90873 R3 1.90972 -0.00002 0.00000 -0.00006 -0.00006 1.90966 R4 2.08524 -0.00000 0.00000 0.00035 0.00035 2.08558 R5 1.93845 0.00002 0.00000 0.00002 0.00002 1.93847 A1 1.89129 -0.00013 0.00000 -0.00105 -0.00105 1.89024 A2 2.02076 0.00011 0.00000 0.00083 0.00083 2.02159 A3 1.00428 0.00007 0.00000 -0.00071 -0.00071 1.00357 A4 1.99187 0.00005 0.00000 0.00040 0.00040 1.99227 A5 2.14701 -0.00014 0.00000 -0.00125 -0.00125 2.14575 A6 2.12006 0.00007 0.00000 0.00102 0.00102 2.12108 A7 1.74223 -0.00007 0.00000 -0.00032 -0.00032 1.74192 D1 -2.41709 -0.00003 0.00000 0.00066 0.00066 -2.41643 D2 -0.15361 0.00001 0.00000 0.00096 0.00096 -0.15264 D3 1.80687 0.00006 0.00000 0.00160 0.00160 1.80847 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-3.855596D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6373 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.0101 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0106 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1035 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0258 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.363 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 115.781 -DE/DX = 0.0001 ! ! A3 A(2,1,6) 57.5409 -DE/DX = 0.0001 ! ! A4 A(4,1,5) 114.1259 -DE/DX = 0.0 ! ! A5 A(4,1,6) 123.0145 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 121.4706 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 99.8226 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -138.4893 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -8.801 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 103.5258 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009856 -0.003225 -0.026754 2 7 0 0.004257 -0.033611 1.610199 3 1 0 1.015196 0.014086 1.777402 4 1 0 -0.761465 0.600941 -0.327343 5 1 0 0.877467 0.189288 -0.470457 6 1 0 -0.176741 -0.929132 0.549846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637296 0.000000 3 H 2.075092 1.025782 0.000000 4 H 1.010093 2.177856 2.816181 0.000000 5 H 1.010582 2.267446 2.258879 1.695889 0.000000 6 H 1.103459 1.399667 1.953783 1.858087 1.844786 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 0.729371 0.003914 0.035773 2 7 0 -0.900306 -0.127025 -0.052227 3 1 0 -1.151360 0.864212 -0.133769 4 1 0 1.138293 -0.727134 -0.528709 5 1 0 1.106704 0.924115 -0.143459 6 1 0 0.102909 -0.199416 0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2135948 21.1425155 20.1792121 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37778 -14.28696 -0.95268 -0.73713 -0.55527 Alpha occ. eigenvalues -- -0.53682 -0.37358 -0.29723 -0.19893 Alpha virt. eigenvalues -- -0.00703 0.01883 0.05959 0.07021 0.10512 Alpha virt. eigenvalues -- 0.11808 0.12520 0.13619 0.15278 0.15573 Alpha virt. eigenvalues -- 0.19665 0.21500 0.25131 0.44633 0.46667 Alpha virt. eigenvalues -- 0.52183 0.58189 0.63821 0.64833 0.71858 Alpha virt. eigenvalues -- 0.76764 0.78965 0.81947 0.83418 0.87618 Alpha virt. eigenvalues -- 0.96554 1.06364 1.10836 1.23564 1.26662 Alpha virt. eigenvalues -- 1.31626 1.38687 1.43222 1.45292 1.48507 Alpha virt. eigenvalues -- 1.78145 1.82499 1.85096 1.90823 1.98188 Alpha virt. eigenvalues -- 2.03609 2.17721 2.22628 2.34932 2.43521 Alpha virt. eigenvalues -- 2.45865 2.52779 2.68386 2.77753 2.83602 Alpha virt. eigenvalues -- 2.98341 3.68767 3.94598 4.15311 4.37270 Alpha virt. eigenvalues -- 4.60899 4.78100 4.79540 4.85393 4.90960 Alpha virt. eigenvalues -- 4.98679 5.01958 5.04723 5.08880 5.17299 Alpha virt. eigenvalues -- 5.21013 5.46541 35.48150 35.56627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.156718 -0.477593 0.067033 0.257466 0.275863 0.092307 2 N -0.477593 7.675559 0.188345 -0.013266 0.040232 0.225972 3 H 0.067033 0.188345 0.603310 0.004840 -0.023683 -0.020935 4 H 0.257466 -0.013266 0.004840 0.492728 -0.022364 0.016610 5 H 0.275863 0.040232 -0.023683 -0.022364 0.487521 0.001881 6 H 0.092307 0.225972 -0.020935 0.016610 0.001881 0.358748 Mulliken charges: 1 1 N -0.371794 2 N -0.639249 3 H 0.181089 4 H 0.263986 5 H 0.240550 6 H 0.325417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.458160 2 N -0.458160 Electronic spatial extent (au): = 90.7516 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3213 Y= 1.6444 Z= -0.0600 Tot= 3.7066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7416 YY= -12.1662 ZZ= -14.7920 XY= -1.8280 XZ= -1.3186 YZ= -0.1201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8417 YY= 1.7338 ZZ= -0.8921 XY= -1.8280 XZ= -1.3186 YZ= -0.1201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3395 YYY= 2.9965 ZZZ= 0.7279 XYY= 3.6726 XXY= 3.2216 XXZ= -2.3972 XZZ= 3.3527 YZZ= 0.0843 YYZ= -0.8675 XYZ= 0.9748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -77.1788 YYYY= -20.4152 ZZZZ= -21.8707 XXXY= -3.7760 XXXZ= -2.8855 YYYX= -2.0122 YYYZ= -0.1052 ZZZX= -1.3425 ZZZY= -0.3036 XXYY= -14.3473 XXZZ= -19.4803 YYZZ= -7.4233 XXYZ= 0.2899 YYXZ= -1.1150 ZZXY= -1.2399 N-N= 3.948048884532D+01 E-N=-3.404588724439D+02 KE= 1.113807627586D+02 B after Tr= 0.007959 0.007360 0.016968 Rot= 0.999975 0.006197 0.001599 0.003060 Ang= 0.81 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.6372961 B2=1.02578166 B3=1.01009287 B4=1.01058183 B5=1.10345909 A1=99.82260217 A2=108.36304247 A3=115.78098589 A4=57.54088453 D1=-138.48927191 D2=-8.80099336 D3=103.5257677 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FTS\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC)\\H4N2 TS3\ \0,1\N,-0.0098555364,-0.0032252988,-0.0267541086\N,0.0042572162,-0.033 6107332,1.6101991842\H,1.015195529,0.0140857126,1.7774020435\H,-0.7614 651202,0.6009411573,-0.3273427501\H,0.8774672554,0.1892880313,-0.47045 72851\H,-0.176740652,-0.9291323953,0.5498457347\\Version=ES64L-G16RevC .01\State=1-A\HF=-111.8065774\RMSD=2.332e-09\RMSF=1.223e-04\Dipole=0.5 305044,0.1099986,-1.3538989\Quadrupole=1.5104416,-0.5181154,-0.9923262 ,-0.1267762,1.1434679,-0.9857551\PG=C01 [X(H4N2)]\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 8 minutes 0.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:04:54 2026.