Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395654/Gau-201917.inp" -scrdir="/scratch/webmo-1704971/395654/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 201919. 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) freq ---------------------------------------------------------- 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 1.6373 B2 1.02578 B3 1.01009 B4 1.01058 B5 1.10346 A1 99.8226 A2 108.36301 A3 115.78103 A4 57.54093 D1 -138.48931 D2 -8.80101 D3 103.52581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6373 estimate D2E/DX2 ! ! R2 R(1,4) 1.0101 estimate D2E/DX2 ! ! R3 R(1,5) 1.0106 estimate D2E/DX2 ! ! R4 R(1,6) 1.1035 estimate D2E/DX2 ! ! R5 R(2,3) 1.0258 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.363 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.781 estimate D2E/DX2 ! ! A3 A(2,1,6) 57.5409 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.126 estimate D2E/DX2 ! ! A5 A(4,1,6) 123.0144 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.4707 estimate D2E/DX2 ! ! A7 A(1,2,3) 99.8226 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -138.4893 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -8.801 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 103.5258 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 1.637295 3 1 0 1.010744 0.000000 1.812292 4 1 0 -0.717875 0.635361 -0.318216 5 1 0 0.899276 0.139232 -0.439535 6 1 0 -0.217762 -0.905248 0.592223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637295 0.000000 3 H 2.075092 1.025782 0.000000 4 H 1.010093 2.177855 2.816180 0.000000 5 H 1.010581 2.267445 2.258879 1.695889 0.000000 6 H 1.103460 1.399668 1.953783 1.858087 1.844787 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 -0.143458 6 1 0 0.102909 -0.199416 0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2135664 21.1425314 20.1792278 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 39.4804971015 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 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) = -111.806577439 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0038 ********************************************************************** 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 7.156720 -0.477595 0.067033 0.257465 0.275863 0.092307 2 N -0.477595 7.675561 0.188345 -0.013266 0.040232 0.225973 3 H 0.067033 0.188345 0.603310 0.004840 -0.023683 -0.020935 4 H 0.257465 -0.013266 0.004840 0.492729 -0.022364 0.016610 5 H 0.275863 0.040232 -0.023683 -0.022364 0.487521 0.001881 6 H 0.092307 0.225973 -0.020935 0.016610 0.001881 0.358748 Mulliken charges: 1 1 N -0.371793 2 N -0.639249 3 H 0.181089 4 H 0.263987 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= 3.948049710145D+01 E-N=-3.404588892989D+02 KE= 1.113807631936D+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 0.000329200 0.000012029 -0.000232403 2 7 -0.000101657 0.000008733 0.000210494 3 1 0.000027844 0.000025083 -0.000030829 4 1 -0.000077594 -0.000066434 0.000122143 5 1 -0.000041145 -0.000000067 -0.000044939 6 1 -0.000136648 0.000020657 -0.000024466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329200 RMS 0.000122103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179645 RMS 0.000083908 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 0.21384 R2 0.00000 0.45957 R3 0.00000 -0.00000 0.45875 R4 -0.00000 -0.00000 -0.00000 0.33302 R5 -0.00000 -0.00000 -0.00000 -0.00000 0.43428 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 0.11856 A2 -0.02360 0.12470 A3 -0.00045 0.00526 0.15474 A4 -0.04359 -0.04166 -0.00681 0.07218 A5 0.02849 -0.00766 -0.00870 -0.02957 0.05593 A6 -0.00631 0.02558 -0.02317 -0.02729 -0.02497 A7 0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 -0.01922 -0.00690 0.00043 -0.01258 0.02406 D2 0.00772 0.01775 -0.00506 0.01355 0.00238 D3 0.01150 -0.01085 0.00463 -0.00097 -0.02644 A6 A7 D1 D2 D3 A6 0.05595 A7 0.00000 0.16000 D1 -0.00159 0.00000 0.02728 D2 -0.02387 -0.00000 -0.01327 0.02727 D3 0.02546 0.00000 -0.01171 -0.01170 0.02571 ITU= 0 Eigenvalues --- 0.00230 0.07770 0.10234 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21384 0.33302 0.43428 Eigenvalues --- 0.45875 0.45957 Eigenvectors required to have negative eigenvalues: D3 D1 D2 A6 A5 1 0.57735 0.57735 0.57735 0.00000 -0.00000 R5 R3 R1 A3 A2 1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 RFO step: Lambda0=2.300335063D-03 Lambda=-6.42727644D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057043 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09404 0.00018 0.00000 0.00084 0.00084 3.09488 R2 1.90880 -0.00003 0.00000 -0.00005 -0.00005 1.90874 R3 1.90972 -0.00002 0.00000 -0.00004 -0.00004 1.90968 R4 2.08524 -0.00000 0.00000 -0.00001 -0.00001 2.08523 R5 1.93845 0.00002 0.00000 0.00005 0.00005 1.93850 A1 1.89129 -0.00013 0.00000 -0.00066 -0.00066 1.89063 A2 2.02076 0.00011 0.00000 0.00071 0.00071 2.02147 A3 1.00428 0.00007 0.00000 0.00043 0.00043 1.00471 A4 1.99187 0.00005 0.00000 0.00039 0.00039 1.99227 A5 2.14701 -0.00014 0.00000 -0.00113 -0.00113 2.14587 A6 2.12006 0.00007 0.00000 0.00055 0.00055 2.12061 A7 1.74223 -0.00007 0.00000 -0.00043 -0.00043 1.74181 D1 -2.41709 -0.00003 0.00000 -0.00169 -0.00169 -2.41879 D2 -0.15361 0.00001 0.00000 -0.00115 -0.00115 -0.15476 D3 1.80687 0.00006 0.00000 -0.00072 -0.00072 1.80614 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-2.593862D-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) 114.126 -DE/DX = 0.0 ! ! A5 A(4,1,6) 123.0144 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 121.4707 -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 -0.000000 -0.000000 0.000000 2 7 0 0.000000 0.000000 1.637295 3 1 0 1.010744 0.000000 1.812292 4 1 0 -0.717875 0.635361 -0.318216 5 1 0 0.899276 0.139232 -0.439535 6 1 0 -0.217762 -0.905248 0.592223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637295 0.000000 3 H 2.075092 1.025782 0.000000 4 H 1.010093 2.177855 2.816180 0.000000 5 H 1.010581 2.267445 2.258879 1.695889 0.000000 6 H 1.103460 1.399668 1.953783 1.858087 1.844787 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 -0.143458 6 1 0 0.102909 -0.199416 0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2135664 21.1425314 20.1792278 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 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=1.63729538 B2=1.02578165 B3=1.01009322 B4=1.01058111 B5=1.1034595 A1=99.82260418 A2=108.3630064 A3=115.7810287 A4=57.54092635 D1=-138.4893087 D2=-8.80101285 D3=103.5258058 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\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) freq\\H4N2 TS3\\0,1\N,0.,0.,0.\N,0.,0.,1.637295375\H,1.0107443825,0.,1.812291926 2\H,-0.7178745102,0.6353605608,-0.31821605\H,0.8992762053,0.13923159,- 0.4395350439\H,-0.2177620829,-0.9052479975,0.5922234448\\Version=ES64L -G16RevC.01\State=1-A\HF=-111.8065774\RMSD=4.960e-09\RMSF=1.221e-04\Di pole=0.5457483,0.0575003,-1.3510848\Quadrupole=1.4756126,-0.5399624,-0 .9356503,-0.1991242,1.1152473,-1.0521187\PG=C01 [X(H4N2)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 38.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 08:12:41 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395654/Gau-201919.chk" -------- H4N2 TS3 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. N,0,0.,0.,1.637295375 H,0,1.0107443825,0.,1.8122919262 H,0,-0.7178745102,0.6353605608,-0.31821605 H,0,0.8992762053,0.13923159,-0.4395350439 H,0,-0.2177620829,-0.9052479975,0.5922234448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6373 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0101 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0106 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1035 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0258 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.363 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.781 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 57.5409 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.126 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 123.0144 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 121.4707 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 99.8226 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -138.4893 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -8.801 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 103.5258 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.637295 3 1 0 1.010744 0.000000 1.812292 4 1 0 -0.717875 0.635361 -0.318216 5 1 0 0.899276 0.139232 -0.439535 6 1 0 -0.217762 -0.905248 0.592223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637295 0.000000 3 H 2.075092 1.025782 0.000000 4 H 1.010093 2.177855 2.816180 0.000000 5 H 1.010581 2.267445 2.258879 1.695889 0.000000 6 H 1.103460 1.399668 1.953783 1.858087 1.844787 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 -0.143458 6 1 0 0.102909 -0.199416 0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2135664 21.1425314 20.1792278 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 39.4804971015 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-1704971/395654/Gau-201919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 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 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 78 NOA= 9 NOB= 9 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.16779033D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19192330. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.96D-15 4.76D-09 XBig12= 2.84D+01 2.19D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.96D-15 4.76D-09 XBig12= 9.40D+00 9.68D-01. 18 vectors produced by pass 2 Test12= 2.96D-15 4.76D-09 XBig12= 1.15D-01 1.04D-01. 18 vectors produced by pass 3 Test12= 2.96D-15 4.76D-09 XBig12= 4.74D-04 5.95D-03. 18 vectors produced by pass 4 Test12= 2.96D-15 4.76D-09 XBig12= 7.31D-07 1.47D-04. 10 vectors produced by pass 5 Test12= 2.96D-15 4.76D-09 XBig12= 5.41D-10 4.24D-06. 3 vectors produced by pass 6 Test12= 2.96D-15 4.76D-09 XBig12= 3.79D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 103 with 21 vectors. Isotropic polarizability for W= 0.000000 24.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 7.156720 -0.477595 0.067033 0.257465 0.275863 0.092307 2 N -0.477595 7.675561 0.188345 -0.013266 0.040232 0.225972 3 H 0.067033 0.188345 0.603310 0.004840 -0.023683 -0.020935 4 H 0.257465 -0.013266 0.004840 0.492729 -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 -0.371793 2 N -0.639249 3 H 0.181089 4 H 0.263987 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 APT charges: 1 1 N -0.487590 2 N -0.365142 3 H 0.063111 4 H 0.193711 5 H 0.155338 6 H 0.440572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.302031 2 N -0.302031 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= 3.948049710145D+01 E-N=-3.404588895659D+02 KE= 1.113807633328D+02 Exact polarizability: 31.749 0.199 19.679 0.377 0.061 21.269 Approx polarizability: 45.934 0.600 26.119 1.113 -0.069 26.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1487.4640 -21.4662 -11.6387 -0.0009 -0.0004 0.0005 Low frequencies --- 11.1245 330.7292 613.9609 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.5485724 1.2485568 13.6203434 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1487.4640 330.7271 613.9608 Red. masses -- 1.0629 1.1068 9.0488 Frc consts -- 1.3856 0.0713 2.0097 IR Inten -- 988.5400 40.7746 24.7483 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.01 0.02 0.03 0.03 -0.54 -0.03 -0.05 2 7 -0.04 0.00 -0.04 -0.01 -0.02 -0.07 0.57 0.05 -0.00 3 1 -0.00 0.01 -0.06 -0.00 0.07 0.81 0.12 -0.08 0.23 4 1 0.02 -0.03 0.09 -0.09 -0.22 0.27 -0.21 -0.06 0.19 5 1 0.04 -0.01 0.10 0.02 -0.06 -0.44 -0.24 -0.12 -0.02 6 1 0.97 -0.01 0.16 0.02 0.08 0.02 -0.03 -0.05 0.39 4 5 6 A A A Frequencies -- 869.2007 927.9004 1353.0996 Red. masses -- 1.1492 1.0888 1.1382 Frc consts -- 0.5116 0.5524 1.2278 IR Inten -- 65.8206 31.3064 5.3382 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.05 -0.08 -0.02 -0.04 -0.05 -0.03 0.06 0.00 2 7 -0.01 -0.02 0.02 -0.03 0.02 0.02 -0.03 -0.07 0.01 3 1 -0.17 -0.05 0.10 0.32 0.12 0.11 0.92 0.16 -0.06 4 1 0.18 -0.20 0.39 0.75 0.07 0.35 -0.25 -0.02 -0.03 5 1 0.69 -0.13 0.46 -0.39 0.13 0.07 0.19 -0.02 0.02 6 1 -0.10 0.03 -0.07 -0.03 -0.02 -0.04 -0.03 -0.09 -0.03 7 8 9 A A A Frequencies -- 1434.4507 1556.7832 2676.4190 Red. masses -- 1.0559 1.0681 1.0617 Frc consts -- 1.2801 1.5252 4.4807 IR Inten -- 37.3403 18.6288 88.8104 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.05 -0.01 -0.05 -0.01 0.04 0.03 0.01 -0.05 2 7 -0.01 -0.03 -0.02 -0.02 -0.00 0.00 -0.02 0.00 -0.02 3 1 0.10 0.03 0.21 -0.01 0.00 -0.02 0.00 0.02 -0.02 4 1 0.03 0.19 -0.29 0.44 0.46 -0.25 0.01 -0.09 -0.02 5 1 0.02 0.00 0.29 0.47 -0.28 -0.46 0.01 0.09 0.02 6 1 -0.02 0.84 0.18 -0.01 -0.08 0.09 -0.16 -0.20 0.95 10 11 12 A A A Frequencies -- 3404.9747 3523.4035 3645.1940 Red. masses -- 1.0763 1.0487 1.1048 Frc consts -- 7.3520 7.6705 8.6490 IR Inten -- 19.2517 16.3860 41.7639 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.04 -0.01 0.04 0.00 -0.08 -0.02 2 7 0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 3 1 -0.24 0.96 -0.09 -0.01 0.06 -0.00 -0.01 0.04 -0.01 4 1 -0.01 0.02 0.01 0.27 -0.53 -0.39 -0.27 0.51 0.39 5 1 -0.03 -0.07 0.01 0.24 0.64 -0.11 0.25 0.65 -0.13 6 1 -0.00 -0.01 -0.01 0.01 0.01 -0.08 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.780225 85.360696 89.435593 X 0.998978 -0.039088 -0.022684 Y 0.038580 0.999004 -0.022411 Z 0.023537 0.021513 0.999491 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.77718 1.01468 0.96845 Rotational constants (GHZ): 141.21357 21.14253 20.17923 1 imaginary frequencies ignored. Zero-point vibrational energy 121637.0 (Joules/Mol) 29.07193 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 475.84 883.35 1250.59 1335.04 1946.81 (Kelvin) 2063.85 2239.86 3850.77 4899.00 5069.39 5244.62 Zero-point correction= 0.046329 (Hartree/Particle) Thermal correction to Energy= 0.049826 Thermal correction to Enthalpy= 0.050770 Thermal correction to Gibbs Free Energy= 0.023424 Sum of electronic and zero-point Energies= -111.760248 Sum of electronic and thermal Energies= -111.756752 Sum of electronic and thermal Enthalpies= -111.755807 Sum of electronic and thermal Free Energies= -111.783154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.266 9.865 57.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 19.218 Vibrational 29.489 3.903 2.012 Vibration 1 0.713 1.614 1.257 Vibration 2 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.168209D-10 -10.774150 -24.808398 Total V=0 0.343342D+11 10.535727 24.259407 Vib (Bot) 0.667437D-21 -21.175590 -48.758598 Vib (Bot) 1 0.564702D+00 -0.248180 -0.571456 Vib (Bot) 2 0.239709D+00 -0.620316 -1.428331 Vib (V=0) 0.136234D+01 0.134287 0.309207 Vib (V=0) 1 0.125425D+01 0.098383 0.226536 Vib (V=0) 2 0.105449D+01 0.023043 0.053058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.353589D+04 3.548499 8.170721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000329202 0.000012017 -0.000232388 2 7 -0.000101664 0.000008738 0.000210483 3 1 0.000027851 0.000025085 -0.000030828 4 1 -0.000077598 -0.000066431 0.000122144 5 1 -0.000041144 -0.000000068 -0.000044938 6 1 -0.000136648 0.000020659 -0.000024473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329202 RMS 0.000122101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179635 RMS 0.000083907 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.12401 R2 0.00832 0.45629 R3 0.00513 -0.00265 0.45718 R4 0.08500 -0.00361 -0.00282 0.19692 R5 -0.01263 -0.00096 0.00293 0.00119 0.41227 A1 0.02086 -0.00850 -0.00108 0.00181 0.00105 A2 0.00725 0.00071 -0.01026 0.00943 -0.00295 A3 -0.01407 -0.00277 -0.00363 0.26084 -0.00602 A4 -0.01554 0.00903 0.00980 -0.01124 0.00110 A5 0.00866 -0.00234 -0.00605 -0.02449 -0.00178 A6 0.00455 -0.00504 -0.00118 -0.03065 0.00249 A7 0.05457 0.00049 -0.00578 -0.00258 0.00189 D1 -0.00323 -0.00250 -0.00241 -0.00062 0.00091 D2 0.00007 0.00294 0.00168 -0.00675 0.00093 D3 -0.00162 -0.00425 0.00432 0.01951 0.00382 A1 A2 A3 A4 A5 A1 0.09460 A2 -0.02182 0.08848 A3 -0.01729 -0.02383 -0.06435 A4 -0.02557 -0.02465 -0.00045 0.04280 A5 0.00152 0.01139 0.01701 -0.01731 0.02782 A6 0.01017 0.00438 0.01160 -0.01738 -0.01524 A7 0.02425 -0.01492 0.00536 -0.00307 -0.00155 D1 -0.02951 -0.00089 0.01833 -0.00731 0.01092 D2 0.00228 0.01883 -0.01775 0.00849 -0.00226 D3 0.02079 -0.02536 -0.00880 -0.00067 -0.02189 A6 A7 D1 D2 D3 A6 0.02767 A7 0.00074 0.22100 D1 0.00217 -0.01084 0.02503 D2 -0.00912 -0.00562 -0.01251 0.01700 D3 0.02533 0.00398 -0.00466 -0.00791 0.03294 ITU= 0 Eigenvalues --- -0.24589 0.00342 0.05841 0.06175 0.07157 Eigenvalues --- 0.12238 0.12936 0.25116 0.37851 0.41334 Eigenvalues --- 0.45550 0.46016 Eigenvectors required to have negative eigenvalues: A3 R4 R1 A6 A5 1 -0.81139 0.52661 -0.15648 0.11065 0.10561 A2 D3 D1 A1 A7 1 -0.07765 -0.06989 0.04408 -0.03583 0.03147 Angle between quadratic step and forces= 61.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182612 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000333 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 3.09404 0.00018 0.00000 0.00212 0.00212 3.09616 R2 1.90880 -0.00003 0.00000 -0.00017 -0.00017 1.90863 R3 1.90972 -0.00002 0.00000 -0.00011 -0.00011 1.90962 R4 2.08524 -0.00000 0.00000 0.00015 0.00015 2.08539 R5 1.93845 0.00002 0.00000 0.00014 0.00014 1.93858 A1 1.89129 -0.00013 0.00000 -0.00256 -0.00256 1.88873 A2 2.02076 0.00011 0.00000 0.00106 0.00106 2.02182 A3 1.00428 0.00007 0.00000 -0.00075 -0.00075 1.00352 A4 1.99187 0.00005 0.00000 0.00095 0.00095 1.99283 A5 2.14701 -0.00014 0.00000 -0.00354 -0.00354 2.14346 A6 2.12006 0.00007 0.00000 0.00301 0.00301 2.12308 A7 1.74223 -0.00007 0.00000 -0.00084 -0.00084 1.74140 D1 -2.41709 -0.00003 0.00000 -0.00528 -0.00527 -2.42237 D2 -0.15361 0.00001 0.00000 -0.00538 -0.00538 -0.15899 D3 1.80687 0.00006 0.00000 -0.00244 -0.00244 1.80443 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003438 0.001800 NO RMS Displacement 0.001827 0.001200 NO Predicted change in Energy=-7.715812D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6384 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.01 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0105 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1035 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0259 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.2164 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 115.8416 -DE/DX = 0.0001 ! ! A3 A(2,1,6) 57.4977 -DE/DX = 0.0001 ! ! A4 A(4,1,5) 114.1806 -DE/DX = 0.0 ! ! A5 A(4,1,6) 122.8113 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 121.6434 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 99.7748 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -138.7915 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -9.1094 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 103.3861 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145828D+01 0.370658D+01 0.123638D+02 x 0.545748D+00 0.138715D+01 0.462705D+01 y 0.575003D-01 0.146151D+00 0.487508D+00 z -0.135108D+01 -0.343412D+01 -0.114550D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.242325D+02 0.359089D+01 0.399540D+01 aniso 0.113833D+02 0.168683D+01 0.187685D+01 xx 0.197225D+02 0.292258D+01 0.325180D+01 yx 0.384921D-01 0.570395D-02 0.634650D-02 yy 0.212607D+02 0.315051D+01 0.350541D+01 zx 0.749148D+00 0.111012D+00 0.123518D+00 zy -0.235646D+00 -0.349191D-01 -0.388528D-01 zz 0.317143D+02 0.469958D+01 0.522899D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 0.00000000 0.00000000 7 1.15791764 -0.12199868 -2.86660524 1 3.05284791 -0.12040776 -2.45818002 1 -1.49220545 -1.18636855 0.09678973 1 1.26297936 -0.21712962 1.41590049 1 0.05033804 1.66201022 -1.25833156 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145828D+01 0.370658D+01 0.123638D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.145828D+01 0.370658D+01 0.123638D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.242325D+02 0.359089D+01 0.399540D+01 aniso 0.113833D+02 0.168683D+01 0.187685D+01 xx 0.219229D+02 0.324864D+01 0.361460D+01 yx -0.138049D+00 -0.204567D-01 -0.227612D-01 yy 0.212572D+02 0.315000D+01 0.350484D+01 zx -0.470096D+01 -0.696610D+00 -0.775083D+00 zy 0.128947D+00 0.191079D-01 0.212604D-01 zz 0.295174D+02 0.437403D+01 0.486676D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H4N2 TS3\\0,1\N,0.,0.,0.\N,0.,0.,1.637295375\H,1.010744382 5,0.,1.8122919262\H,-0.7178745102,0.6353605608,-0.31821605\H,0.8992762 053,0.13923159,-0.4395350439\H,-0.2177620829,-0.9052479975,0.592223444 8\\Version=ES64L-G16RevC.01\State=1-A\HF=-111.8065774\RMSD=2.437e-09\R MSF=1.221e-04\ZeroPoint=0.0463291\Thermal=0.0498258\ETot=-111.7567517\ HTot=-111.7558075\GTot=-111.7831537\Dipole=0.5457483,0.0575003,-1.3510 849\DipoleDeriv=-0.1727674,-0.0919442,0.1718232,-0.0193294,-0.2278942, 0.3185562,-0.0576401,-0.1312691,-1.0621071,-0.2298844,-0.0147359,-0.27 09078,-0.0460229,-0.6853887,-0.3894378,-0.0874378,-0.0454871,-0.180154 ,-0.1574034,0.0085163,-0.0052667,0.0011226,0.250257,-0.0266778,0.03180 02,0.0035822,0.0964794,0.2178796,0.0271941,0.0443384,0.0347071,0.23777 35,0.1155263,0.0132439,0.0455018,0.1254794,0.1657739,0.0107082,-0.0001 304,0.0014402,0.2357786,0.0713469,0.0131953,0.0630894,0.0644616,0.1764 018,0.0602615,0.0601432,0.0280824,0.1894738,-0.0893138,0.0868385,0.064 5828,0.9558408\Polar=19.722523,0.0384921,21.2606777,0.7491476,-0.23564 59,31.7143298\Quadrupole=1.4756127,-0.5399623,-0.9356504,-0.1991242,1. 1152473,-1.0521186\PG=C01 [X(H4N2)]\NImag=1\\0.73006257,-0.11691596,0. 40348670,-0.08117319,-0.19341796,0.28653744,-0.04858849,0.01749202,-0. 04559148,0.46507868,-0.00305282,0.04611677,-0.05097138,-0.00079044,0.0 1535789,0.02979542,0.05778031,-0.12267508,0.05405592,-0.00789210,0.142 25367,0.00509671,0.00108451,0.01285500,-0.40673649,-0.00581001,-0.0775 6788,0.40166113,0.01327932,-0.00293900,-0.00662938,-0.00313821,-0.0078 4313,0.00030626,0.00350754,0.00678322,-0.03861741,0.00163156,-0.022250 96,-0.01807706,0.00123444,-0.04382964,0.06031686,-0.00281250,0.0694138 7,-0.25767469,0.16897963,-0.06553033,0.00150263,0.00309513,0.00439074, 0.00018965,-0.00011911,-0.00040121,0.26128619,0.19468668,-0.20893163,0 .09132842,-0.01112793,0.01251034,0.01126804,-0.00052491,-0.00131267,-0 .00354255,-0.18969849,0.19470813,-0.07372535,0.08845404,-0.06544593,-0 .01830881,0.00952684,-0.01355684,0.00166563,0.00397061,-0.00643946,0.0 8011520,-0.08521239,0.08084841,-0.37399379,-0.03403079,0.14476662,0.00 605988,-0.00013126,0.00008984,0.00337830,0.00086161,-0.00099404,-0.014 77007,-0.01019133,0.01179648,0.38072945,-0.05273053,-0.05657238,0.0485 0053,0.01085441,-0.00138209,0.00620931,0.00027972,0.00573882,0.0024039 7,0.02072753,0.00411645,-0.01333133,0.04134329,0.04038147,0.14787863,0 .03749389,-0.10280787,0.01994398,0.00651366,-0.01524169,-0.00079917,-0 .00073682,0.00433363,-0.01280765,-0.00443458,0.00629811,-0.15387177,-0 .03594121,0.11303157,-0.05490231,-0.03660942,0.03467338,-0.01731621,0. 00668940,-0.01076405,-0.00358929,-0.01439115,-0.00222715,0.00946629,0. 01685597,-0.00154315,-0.00140377,-0.02047443,-0.00034400,0.06774529,-0 .03526669,-0.18116046,0.11118977,-0.01328985,-0.06475978,-0.06767182,0 .00146314,-0.00042724,0.00108508,-0.00298468,-0.00109062,-0.00340777,0 .00214847,0.00771773,-0.00289496,0.04792961,0.23972037,0.01584190,0.00 805815,0.02664240,0.00797745,0.04158854,0.05304957,0.00352957,0.005901 83,-0.00122744,-0.00576676,-0.00940695,-0.00170429,-0.00178712,-0.0078 4128,-0.00561375,-0.01979504,-0.03830029,-0.07114649\\-0.00032920,-0.0 0001202,0.00023239,0.00010166,-0.00000874,-0.00021048,-0.00002785,-0.0 0002508,0.00003083,0.00007760,0.00006643,-0.00012214,0.00004114,0.0000 0007,0.00004494,0.00013665,-0.00002066,0.00002447\\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 1 minutes 29.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 08:12:48 2026.