Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395627/Gau-57642.inp" -scrdir="/scratch/webmo-1704971/395627/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 57643. 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). 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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 hydrazine conformer lone pairs at 0 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.45949 B2 1.02804 B3 1.02804 B4 1.02804 B5 1.02804 A1 107.86094 A2 107.86094 A3 107.86094 A4 107.86094 D1 111.26151 D2 -111.26151 D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4595 estimate D2E/DX2 ! ! R2 R(1,5) 1.028 estimate D2E/DX2 ! ! R3 R(1,6) 1.028 estimate D2E/DX2 ! ! R4 R(2,3) 1.028 estimate D2E/DX2 ! ! R5 R(2,4) 1.028 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.8609 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.8609 estimate D2E/DX2 ! ! A3 A(5,1,6) 103.5588 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.8609 estimate D2E/DX2 ! ! A5 A(1,2,4) 107.8609 estimate D2E/DX2 ! ! A6 A(3,2,4) 103.5588 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -111.2615 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 111.2615 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 1.459485 3 1 0 0.978492 0.000000 1.774793 4 1 0 -0.354826 0.911891 1.774793 5 1 0 -0.354826 0.911891 -0.315308 6 1 0 0.978492 0.000000 -0.315308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.459485 0.000000 3 H 2.026657 1.028040 0.000000 4 H 2.026657 1.028040 1.615328 0.000000 5 H 1.028040 2.026657 2.641554 2.090101 0.000000 6 H 1.028040 2.026657 2.090101 2.641554 1.615328 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.729743 -0.122752 2 7 0 -0.000000 -0.729743 -0.122752 3 1 0 0.807664 -1.045051 0.429631 4 1 0 -0.807664 -1.045051 0.429631 5 1 0 -0.807664 1.045051 0.429631 6 1 0 0.807664 1.045051 0.429631 --------------------------------------------------------------------- Rotational constants (GHZ): 136.4053670 24.7832757 23.0279168 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0523976960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.45D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.897925852 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32891 -14.32879 -0.95444 -0.75599 -0.52932 Alpha occ. eigenvalues -- -0.48582 -0.41471 -0.33502 -0.21674 Alpha virt. eigenvalues -- 0.00330 0.02936 0.06172 0.10638 0.11997 Alpha virt. eigenvalues -- 0.12300 0.12588 0.12624 0.19349 0.19777 Alpha virt. eigenvalues -- 0.21130 0.21850 0.28526 0.44481 0.54478 Alpha virt. eigenvalues -- 0.55720 0.62224 0.69348 0.69740 0.71492 Alpha virt. eigenvalues -- 0.72163 0.73819 0.78667 0.81065 0.85092 Alpha virt. eigenvalues -- 0.89546 1.09182 1.10179 1.30197 1.31455 Alpha virt. eigenvalues -- 1.36688 1.45566 1.54911 1.60383 1.61467 Alpha virt. eigenvalues -- 1.65704 1.81210 1.87271 1.88231 2.07309 Alpha virt. eigenvalues -- 2.08539 2.16727 2.33841 2.39413 2.46597 Alpha virt. eigenvalues -- 2.47978 2.52714 2.57056 2.64909 2.76548 Alpha virt. eigenvalues -- 2.90956 3.68836 4.06143 4.18863 4.37779 Alpha virt. eigenvalues -- 4.69549 4.76847 4.87839 4.89567 4.93309 Alpha virt. eigenvalues -- 4.96768 5.02293 5.13671 5.16303 5.20128 Alpha virt. eigenvalues -- 5.30821 5.31041 35.48954 35.56617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.179864 -0.468428 -0.079859 -0.079859 0.436008 0.436008 2 N -0.468428 7.179864 0.436008 0.436008 -0.079859 -0.079859 3 H -0.079859 0.436008 0.491211 -0.059282 0.009095 -0.009041 4 H -0.079859 0.436008 -0.059282 0.491211 -0.009041 0.009095 5 H 0.436008 -0.079859 0.009095 -0.009041 0.491211 -0.059282 6 H 0.436008 -0.079859 -0.009041 0.009095 -0.059282 0.491211 Mulliken charges: 1 1 N -0.423735 2 N -0.423735 3 H 0.211867 4 H 0.211867 5 H 0.211867 6 H 0.211867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 85.1075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.1719 Tot= 3.1719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8124 YY= -13.9833 ZZ= -15.7918 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7168 YY= -0.4541 ZZ= -2.2627 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 2.8145 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2172 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2310 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.9797 YYYY= -69.7781 ZZZZ= -23.9354 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -12.1605 XXZZ= -6.7096 YYZZ= -17.8378 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.105239769595D+01 E-N=-3.437581935759D+02 KE= 1.114521727077D+02 Symmetry A1 KE= 5.420784110739D+01 Symmetry A2 KE= 2.957323042255D+00 Symmetry B1 KE= 2.529049460771D+00 Symmetry B2 KE= 5.175795909726D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006020400 0.008802705 -0.015386746 2 7 0.006020400 0.008802705 0.015386746 3 1 -0.007607721 -0.001256988 -0.000706349 4 1 0.001587321 -0.007545717 -0.000706349 5 1 0.001587321 -0.007545717 0.000706349 6 1 -0.007607721 -0.001256988 0.000706349 ------------------------------------------------------------------- Cartesian Forces: Max 0.015386746 RMS 0.007229550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013974049 RMS 0.005596602 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 0.37029 R2 0.00000 0.43080 R3 -0.00000 0.00000 0.43080 R4 0.00000 0.00000 -0.00000 0.43080 R5 -0.00000 0.00000 0.00000 -0.00000 0.43080 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 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 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.14269 A2 -0.01731 0.14269 A3 -0.04229 -0.04229 0.05664 A4 -0.00000 -0.00000 -0.00000 0.14269 A5 -0.00000 0.00000 0.00000 -0.01731 0.14269 A6 0.00000 -0.00000 -0.00000 -0.04229 -0.04229 D1 -0.00519 -0.00519 -0.01268 -0.00519 -0.00519 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.00519 0.00519 0.01268 0.00519 0.00519 A6 D1 D2 D3 D4 A6 0.05664 D1 -0.01268 0.02076 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.01268 -0.01822 0.00127 0.00127 0.02076 ITU= 0 Eigenvalues --- 0.00508 0.06101 0.06101 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37029 0.43080 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D3 D1 D4 D2 A6 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 A2 A5 R5 A3 A4 1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-1.56651903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04106168 RMS(Int)= 0.00115308 Iteration 2 RMS(Cart)= 0.00088104 RMS(Int)= 0.00041405 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00041405 ClnCor: largest displacement from symmetrization is 7.82D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75803 0.01397 0.00000 0.03758 0.03752 2.79555 R2 1.94271 -0.00746 0.00000 -0.01725 -0.01025 1.93246 R3 1.94271 -0.00746 0.00000 -0.01725 -0.01025 1.93246 R4 1.94271 -0.00746 0.00000 -0.01725 -0.01025 1.93246 R5 1.94271 -0.00746 0.00000 -0.01725 -0.01025 1.93246 A1 1.88253 0.00311 0.00000 0.02595 0.01906 1.90159 A2 1.88253 0.00311 0.00000 0.02595 0.01906 1.90159 A3 1.80744 -0.00030 0.00000 0.01461 -0.01407 1.79337 A4 1.88253 0.00311 0.00000 0.02595 0.01906 1.90159 A5 1.88253 0.00311 0.00000 0.02595 0.01906 1.90159 A6 1.80744 -0.00030 0.00000 0.01461 -0.01407 1.79337 D1 -1.94188 -0.00258 0.00000 0.00650 -0.00224 -1.94412 D2 -0.00000 -0.00000 0.00000 0.04778 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.04778 0.00000 0.00000 D4 1.94188 0.00258 0.00000 0.08905 0.00224 1.94412 Item Value Threshold Converged? Maximum Force 0.013974 0.000450 NO RMS Force 0.005597 0.000300 NO Maximum Displacement 0.050572 0.001800 NO RMS Displacement 0.032450 0.001200 NO Predicted change in Energy=-5.875345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009976 0.014586 -0.009928 2 7 0 0.009976 0.014586 1.469413 3 1 0 0.977148 0.013505 1.801554 4 1 0 -0.341753 0.915536 1.801554 5 1 0 -0.341753 0.915536 -0.342069 6 1 0 0.977148 0.013505 -0.342069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.479341 0.000000 3 H 2.053507 1.022615 0.000000 4 H 2.053507 1.022615 1.597861 0.000000 5 H 1.022615 2.053507 2.673627 2.143624 0.000000 6 H 1.022615 2.053507 2.143624 2.673627 1.597861 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.739670 -0.121133 2 7 0 0.000000 -0.739670 -0.121133 3 1 0 0.798931 -1.071812 0.423967 4 1 0 -0.798931 -1.071812 0.423967 5 1 0 -0.798931 1.071812 0.423967 6 1 0 0.798931 1.071812 0.423967 --------------------------------------------------------------------- Rotational constants (GHZ): 139.5978097 24.0648634 22.4346372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7845152320 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.68D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) 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 symmetry-blocked form, NReq=19250819. 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) = -111.898317261 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003594528 0.005255726 -0.003912467 2 7 0.003594528 0.005255726 0.003912467 3 1 -0.002048549 -0.002456003 -0.003142348 4 1 -0.001545980 -0.002799723 -0.003142348 5 1 -0.001545980 -0.002799723 0.003142348 6 1 -0.002048549 -0.002456003 0.003142348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005255726 RMS 0.003266946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003654645 RMS 0.002638378 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 0.38529 R2 0.00023 0.43025 R3 0.00023 -0.00054 0.43025 R4 0.00023 -0.00054 -0.00054 0.43025 R5 0.00023 -0.00054 -0.00054 -0.00054 0.43025 A1 0.02051 -0.00131 -0.00131 -0.00131 -0.00131 A2 0.02051 -0.00131 -0.00131 -0.00131 -0.00131 A3 -0.01066 0.00047 0.00047 0.00047 0.00047 A4 0.02051 -0.00131 -0.00131 -0.00131 -0.00131 A5 0.02051 -0.00131 -0.00131 -0.00131 -0.00131 A6 -0.01066 0.00047 0.00047 0.00047 0.00047 D1 -0.00785 0.00076 0.00076 0.00076 0.00076 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00785 -0.00076 -0.00076 -0.00076 -0.00076 A1 A2 A3 A4 A5 A1 0.16588 A2 0.00588 0.16588 A3 -0.05498 -0.05498 0.06348 A4 0.02319 0.02319 -0.01268 0.16588 A5 0.02319 0.02319 -0.01268 0.00588 0.16588 A6 -0.01268 -0.01268 0.00684 -0.05498 -0.05498 D1 -0.01331 -0.01331 -0.00812 -0.01331 -0.01331 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01331 0.01331 0.00812 0.01331 0.01331 A6 D1 D2 D3 D4 A6 0.06348 D1 -0.00812 0.02346 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00812 -0.02092 0.00127 0.00127 0.02346 ITU= 0 0 Eigenvalues --- 0.00508 0.06100 0.06430 0.15995 0.16000 Eigenvalues --- 0.16000 0.25314 0.40038 0.42886 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 A6 1 0.50000 0.50000 0.50000 0.50000 0.00000 A3 R1 A1 A2 A4 1 0.00000 -0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-4.76214155D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01875740 RMS(Int)= 0.00029564 Iteration 2 RMS(Cart)= 0.00027382 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000797 ClnCor: largest displacement from symmetrization is 5.15D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79555 -0.00237 0.00000 -0.00410 -0.00413 2.79142 R2 1.93246 -0.00296 0.00000 -0.00694 -0.01179 1.92068 R3 1.93246 -0.00296 0.00000 -0.00694 -0.01179 1.92068 R4 1.93246 -0.00296 0.00000 -0.00694 -0.01179 1.92068 R5 1.93246 -0.00296 0.00000 -0.00694 -0.01179 1.92068 A1 1.90159 -0.00289 0.00000 -0.00708 -0.00254 1.89905 A2 1.90159 -0.00289 0.00000 -0.00708 -0.00254 1.89905 A3 1.79337 0.00365 0.00000 0.03063 0.04891 1.84228 A4 1.90159 -0.00289 0.00000 -0.00708 -0.00254 1.89905 A5 1.90159 -0.00289 0.00000 -0.00708 -0.00254 1.89905 A6 1.79337 0.00365 0.00000 0.03063 0.04891 1.84228 D1 -1.94412 -0.00137 0.00000 -0.06012 -0.05491 -1.99902 D2 -0.00000 0.00000 0.00000 -0.03137 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.03137 0.00000 0.00000 D4 1.94412 0.00137 0.00000 -0.00263 0.05491 1.99902 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.037174 0.001800 NO RMS Displacement 0.020758 0.001200 NO Predicted change in Energy=-1.506554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014581 0.021319 -0.008835 2 7 0 0.014581 0.021319 1.468320 3 1 0 0.976298 -0.006167 1.795993 4 1 0 -0.359777 0.907610 1.795993 5 1 0 -0.359777 0.907610 -0.336508 6 1 0 0.976298 -0.006167 -0.336508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.477155 0.000000 3 H 2.045253 1.016379 0.000000 4 H 2.045253 1.016379 1.618668 0.000000 5 H 1.016379 2.045253 2.677246 2.132501 0.000000 6 H 1.016379 2.045253 2.132501 2.677246 1.618668 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.738577 -0.115606 2 7 0 -0.000000 -0.738577 -0.115606 3 1 0 0.809334 -1.066250 0.404620 4 1 0 -0.809334 -1.066250 0.404620 5 1 0 -0.809334 1.066250 0.404620 6 1 0 0.809334 1.066250 0.404620 --------------------------------------------------------------------- Rotational constants (GHZ): 140.6051053 24.2805792 22.4603037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9220116166 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.81D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) 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 symmetry-blocked form, NReq=19250819. 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) = -111.898571942 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001142986 -0.001671212 0.000303718 2 7 -0.001142986 -0.001671212 -0.000303718 3 1 0.000643412 0.000786419 -0.000258226 4 1 0.000499574 0.000884793 -0.000258226 5 1 0.000499574 0.000884793 0.000258226 6 1 0.000643412 0.000786419 0.000258226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671212 RMS 0.000842604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274066 RMS 0.000760448 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 0.38766 R2 0.00107 0.42315 R3 0.00107 -0.00765 0.42315 R4 0.00107 -0.00765 -0.00765 0.42315 R5 0.00107 -0.00765 -0.00765 -0.00765 0.42315 A1 0.02205 -0.00181 -0.00181 -0.00181 -0.00181 A2 0.02205 -0.00181 -0.00181 -0.00181 -0.00181 A3 -0.00919 0.00640 0.00640 0.00640 0.00640 A4 0.02205 -0.00181 -0.00181 -0.00181 -0.00181 A5 0.02205 -0.00181 -0.00181 -0.00181 -0.00181 A6 -0.00919 0.00640 0.00640 0.00640 0.00640 D1 -0.01113 -0.00562 -0.00562 -0.00562 -0.00562 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.01113 0.00562 0.00562 0.00562 0.00562 A1 A2 A3 A4 A5 A1 0.16673 A2 0.00673 0.16673 A3 -0.05326 -0.05326 0.06034 A4 0.02404 0.02404 -0.01097 0.16673 A5 0.02404 0.02404 -0.01097 0.00673 0.16673 A6 -0.01097 -0.01097 0.00370 -0.05326 -0.05326 D1 -0.01617 -0.01617 -0.00622 -0.01617 -0.01617 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01617 0.01617 0.00622 0.01617 0.01617 A6 D1 D2 D3 D4 A6 0.06034 D1 -0.00622 0.02415 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00622 -0.02161 0.00127 0.00127 0.02415 ITU= 0 0 0 Eigenvalues --- 0.00508 0.06048 0.06098 0.15983 0.16000 Eigenvalues --- 0.16000 0.25129 0.40214 0.40502 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 A3 1 0.50000 0.50000 0.50000 0.50000 0.00000 A6 R1 A2 A1 A4 1 0.00000 -0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-7.41748481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00980470 RMS(Int)= 0.00011185 Iteration 2 RMS(Cart)= 0.00008681 RMS(Int)= 0.00003098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003098 ClnCor: largest displacement from symmetrization is 2.62D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79142 -0.00082 0.00000 -0.00052 -0.00053 2.79089 R2 1.92068 0.00050 0.00000 0.00204 -0.00039 1.92029 R3 1.92068 0.00050 0.00000 0.00204 -0.00039 1.92029 R4 1.92068 0.00050 0.00000 0.00204 -0.00039 1.92029 R5 1.92068 0.00050 0.00000 0.00204 -0.00039 1.92029 A1 1.89905 -0.00095 0.00000 -0.00482 -0.00258 1.89647 A2 1.89905 -0.00095 0.00000 -0.00482 -0.00258 1.89647 A3 1.84228 -0.00022 0.00000 -0.01107 -0.00177 1.84051 A4 1.89905 -0.00095 0.00000 -0.00482 -0.00258 1.89647 A5 1.89905 -0.00095 0.00000 -0.00482 -0.00258 1.89647 A6 1.84228 -0.00022 0.00000 -0.01107 -0.00177 1.84051 D1 -1.99902 0.00127 0.00000 0.00225 0.00481 -1.99422 D2 -0.00000 0.00000 0.00000 -0.01594 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.01594 0.00000 0.00000 D4 1.99902 -0.00127 0.00000 -0.03412 -0.00481 1.99422 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.009072 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-1.726156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011297 0.016519 -0.008695 2 7 0 0.011297 0.016519 1.468180 3 1 0 0.973726 -0.008672 1.793305 4 1 0 -0.361179 0.904304 1.793305 5 1 0 -0.361179 0.904304 -0.333820 6 1 0 0.973726 -0.008672 -0.333820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.476874 0.000000 3 H 2.043062 1.016174 0.000000 4 H 2.043062 1.016174 1.617250 0.000000 5 H 1.016174 2.043062 2.672107 2.127124 0.000000 6 H 1.016174 2.043062 2.127124 2.672107 1.617250 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.738437 -0.116116 2 7 0 -0.000000 -0.738437 -0.116116 3 1 0 0.808625 -1.063562 0.406405 4 1 0 -0.808625 -1.063562 0.406405 5 1 0 -0.808625 1.063562 0.406405 6 1 0 0.808625 1.063562 0.406405 --------------------------------------------------------------------- Rotational constants (GHZ): 140.4561894 24.3044484 22.4937945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9386396659 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.78D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898590161 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001093422 -0.001598743 0.000186461 2 7 -0.001093422 -0.001598743 -0.000186461 3 1 0.000799689 0.000626353 0.000065567 4 1 0.000293733 0.000972390 0.000065567 5 1 0.000293733 0.000972390 -0.000065567 6 1 0.000799689 0.000626353 -0.000065567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598743 RMS 0.000806815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904828 RMS 0.000588263 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 0.37929 R2 0.00078 0.42376 R3 0.00078 -0.00703 0.42376 R4 0.00078 -0.00703 -0.00703 0.42376 R5 0.00078 -0.00703 -0.00703 -0.00703 0.42376 A1 0.03380 -0.00038 -0.00038 -0.00038 -0.00038 A2 0.03380 -0.00038 -0.00038 -0.00038 -0.00038 A3 -0.00657 0.00739 0.00739 0.00739 0.00739 A4 0.03380 -0.00038 -0.00038 -0.00038 -0.00038 A5 0.03380 -0.00038 -0.00038 -0.00038 -0.00038 A6 -0.00657 0.00739 0.00739 0.00739 0.00739 D1 -0.02469 -0.00829 -0.00829 -0.00829 -0.00829 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.02469 0.00829 0.00829 0.00829 0.00829 A1 A2 A3 A4 A5 A1 0.15578 A2 -0.00422 0.15578 A3 -0.05226 -0.05226 0.06212 A4 0.01309 0.01309 -0.00997 0.15578 A5 0.01309 0.01309 -0.00997 -0.00422 0.15578 A6 -0.00997 -0.00997 0.00548 -0.05226 -0.05226 D1 -0.00876 -0.00876 -0.00989 -0.00876 -0.00876 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.00876 0.00876 0.00989 0.00876 0.00876 A6 D1 D2 D3 D4 A6 0.06212 D1 -0.00989 0.02392 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00989 -0.02138 0.00127 0.00127 0.02392 ITU= 0 0 0 0 Eigenvalues --- 0.00508 0.05595 0.06098 0.15986 0.16000 Eigenvalues --- 0.16000 0.20309 0.40520 0.40847 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 R1 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 A3 A6 R4 R5 R3 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-5.51301476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00883903 RMS(Int)= 0.00010110 Iteration 2 RMS(Cart)= 0.00007815 RMS(Int)= 0.00002964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002964 ClnCor: largest displacement from symmetrization is 2.45D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79089 -0.00006 0.00000 0.00347 0.00347 2.79436 R2 1.92029 0.00076 0.00000 0.00290 0.00516 1.92545 R3 1.92029 0.00076 0.00000 0.00290 0.00516 1.92545 R4 1.92029 0.00076 0.00000 0.00290 0.00516 1.92545 R5 1.92029 0.00076 0.00000 0.00290 0.00516 1.92545 A1 1.89647 -0.00050 0.00000 -0.00509 -0.00720 1.88927 A2 1.89647 -0.00050 0.00000 -0.00509 -0.00720 1.88927 A3 1.84051 -0.00032 0.00000 -0.00958 -0.01847 1.82203 A4 1.89647 -0.00050 0.00000 -0.00509 -0.00720 1.88927 A5 1.89647 -0.00050 0.00000 -0.00509 -0.00720 1.88927 A6 1.84051 -0.00032 0.00000 -0.00958 -0.01847 1.82203 D1 -1.99422 0.00090 0.00000 0.03148 0.02894 -1.96528 D2 -0.00000 0.00000 0.00000 0.01487 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.01487 -0.00000 0.00000 D4 1.99422 -0.00090 0.00000 -0.00174 -0.02894 1.96528 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.017508 0.001800 NO RMS Displacement 0.011238 0.001200 NO Predicted change in Energy=-1.123734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008147 0.011913 -0.009612 2 7 0 0.008147 0.011913 1.469097 3 1 0 0.975748 0.000593 1.788138 4 1 0 -0.353279 0.909549 1.788138 5 1 0 -0.353279 0.909549 -0.328652 6 1 0 0.975748 0.000593 -0.328652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478709 0.000000 3 H 2.041637 1.018905 0.000000 4 H 2.041637 1.018905 1.610129 0.000000 5 H 1.018905 2.041637 2.659570 2.116790 0.000000 6 H 1.018905 2.041637 2.116790 2.659570 1.610129 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739355 -0.119309 2 7 0 -0.000000 -0.739355 -0.119309 3 1 0 0.805064 -1.058395 0.417581 4 1 0 -0.805064 -1.058395 0.417581 5 1 0 -0.805064 1.058395 0.417581 6 1 0 0.805064 1.058395 0.417581 --------------------------------------------------------------------- Rotational constants (GHZ): 139.2762160 24.2491553 22.5232637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8900243545 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.69D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898598691 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001040508 0.001521375 -0.001143916 2 7 0.001040508 0.001521375 0.001143916 3 1 -0.000762036 -0.000595327 -0.000233193 4 1 -0.000278472 -0.000926048 -0.000233193 5 1 -0.000278472 -0.000926048 0.000233193 6 1 -0.000762036 -0.000595327 0.000233193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521375 RMS 0.000861830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790069 RMS 0.000552885 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 0.33455 R2 0.00169 0.42666 R3 0.00169 -0.00413 0.42666 R4 0.00169 -0.00413 -0.00413 0.42666 R5 0.00169 -0.00413 -0.00413 -0.00413 0.42666 A1 0.04531 -0.00251 -0.00251 -0.00251 -0.00251 A2 0.04531 -0.00251 -0.00251 -0.00251 -0.00251 A3 -0.01675 0.00705 0.00705 0.00705 0.00705 A4 0.04531 -0.00251 -0.00251 -0.00251 -0.00251 A5 0.04531 -0.00251 -0.00251 -0.00251 -0.00251 A6 -0.01675 0.00705 0.00705 0.00705 0.00705 D1 -0.02145 -0.00696 -0.00696 -0.00696 -0.00696 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.02145 0.00696 0.00696 0.00696 0.00696 A1 A2 A3 A4 A5 A1 0.15412 A2 -0.00588 0.15412 A3 -0.04891 -0.04891 0.05940 A4 0.01143 0.01143 -0.00662 0.15412 A5 0.01143 0.01143 -0.00662 -0.00588 0.15412 A6 -0.00662 -0.00662 0.00277 -0.04891 -0.04891 D1 -0.01070 -0.01070 -0.00864 -0.01070 -0.01070 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01070 0.01070 0.00864 0.01070 0.01070 A6 D1 D2 D3 D4 A6 0.05940 D1 -0.00864 0.02238 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00864 -0.01984 0.00127 0.00127 0.02238 ITU= 0 0 0 0 0 Eigenvalues --- 0.00508 0.05626 0.06101 0.15997 0.16000 Eigenvalues --- 0.16000 0.16281 0.38796 0.41736 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A6 1 -0.50000 -0.50000 -0.50000 -0.50000 -0.00000 A3 A1 A2 A4 A5 1 -0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-3.67693474D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00661535 RMS(Int)= 0.00005334 Iteration 2 RMS(Cart)= 0.00004270 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001093 ClnCor: largest displacement from symmetrization is 1.91D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79436 0.00068 0.00000 0.00003 0.00003 2.79438 R2 1.92545 -0.00079 0.00000 -0.00258 -0.00082 1.92463 R3 1.92545 -0.00079 0.00000 -0.00258 -0.00082 1.92463 R4 1.92545 -0.00079 0.00000 -0.00258 -0.00082 1.92463 R5 1.92545 -0.00079 0.00000 -0.00258 -0.00082 1.92463 A1 1.88927 0.00022 0.00000 0.00241 0.00077 1.89004 A2 1.88927 0.00022 0.00000 0.00241 0.00077 1.89004 A3 1.82203 0.00044 0.00000 0.00897 0.00206 1.82409 A4 1.88927 0.00022 0.00000 0.00241 0.00077 1.89004 A5 1.88927 0.00022 0.00000 0.00241 0.00077 1.89004 A6 1.82203 0.00044 0.00000 0.00897 0.00206 1.82409 D1 -1.96528 -0.00073 0.00000 -0.00120 -0.00316 -1.96843 D2 -0.00000 0.00000 0.00000 0.01161 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.01161 0.00000 0.00000 D4 1.96528 0.00073 0.00000 0.02442 0.00316 1.96843 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.006570 0.001800 NO RMS Displacement 0.003900 0.001200 NO Predicted change in Energy=-8.363038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.010525 0.015389 -0.009619 2 7 0 0.010525 0.015389 1.469104 3 1 0 0.977448 0.002551 1.788750 4 1 0 -0.352070 0.911843 1.788750 5 1 0 -0.352070 0.911843 -0.329265 6 1 0 0.977448 0.002551 -0.329265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478723 0.000000 3 H 2.041871 1.018469 0.000000 4 H 2.041871 1.018469 1.610723 0.000000 5 H 1.018469 2.041871 2.660905 2.118015 0.000000 6 H 1.018469 2.041871 2.118015 2.660905 1.610723 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.739361 -0.118945 2 7 0 -0.000000 -0.739361 -0.118945 3 1 0 0.805362 -1.059008 0.416309 4 1 0 -0.805362 -1.059008 0.416309 5 1 0 -0.805362 1.059008 0.416309 6 1 0 0.805362 1.059008 0.416309 --------------------------------------------------------------------- Rotational constants (GHZ): 139.4396084 24.2499353 22.5157963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8945296092 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.70D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898607034 A.U. after 7 cycles NFock= 7 Conv=0.94D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000741154 0.001083675 -0.000835885 2 7 0.000741154 0.001083675 0.000835885 3 1 -0.000484544 -0.000463892 -0.000179149 4 1 -0.000256610 -0.000619783 -0.000179149 5 1 -0.000256610 -0.000619783 0.000179149 6 1 -0.000484544 -0.000463892 0.000179149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083675 RMS 0.000613416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544585 RMS 0.000381923 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 0.32688 R2 0.00188 0.42717 R3 0.00188 -0.00362 0.42717 R4 0.00188 -0.00362 -0.00362 0.42717 R5 0.00188 -0.00362 -0.00362 -0.00362 0.42717 A1 0.04743 -0.00251 -0.00251 -0.00251 -0.00251 A2 0.04743 -0.00251 -0.00251 -0.00251 -0.00251 A3 -0.01937 0.00689 0.00689 0.00689 0.00689 A4 0.04743 -0.00251 -0.00251 -0.00251 -0.00251 A5 0.04743 -0.00251 -0.00251 -0.00251 -0.00251 A6 -0.01937 0.00689 0.00689 0.00689 0.00689 D1 -0.02088 -0.00677 -0.00677 -0.00677 -0.00677 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.02088 0.00677 0.00677 0.00677 0.00677 A1 A2 A3 A4 A5 A1 0.15360 A2 -0.00640 0.15360 A3 -0.04810 -0.04810 0.05880 A4 0.01090 0.01090 -0.00581 0.15360 A5 0.01090 0.01090 -0.00581 -0.00640 0.15360 A6 -0.00581 -0.00581 0.00216 -0.04810 -0.04810 D1 -0.01103 -0.01103 -0.00862 -0.01103 -0.01103 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01103 0.01103 0.00862 0.01103 0.01103 A6 D1 D2 D3 D4 A6 0.05880 D1 -0.00862 0.02249 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00862 -0.01995 0.00127 0.00127 0.02249 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00508 0.05723 0.06100 0.15355 0.15996 Eigenvalues --- 0.16000 0.16000 0.38568 0.41920 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A6 1 -0.50000 -0.50000 -0.50000 -0.50000 -0.00000 A3 A1 A2 A4 A5 1 -0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-1.96603349D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483829 RMS(Int)= 0.00002818 Iteration 2 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 ClnCor: largest displacement from symmetrization is 1.41D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79438 0.00048 0.00000 0.00024 0.00024 2.79462 R2 1.92463 -0.00051 0.00000 -0.00173 -0.00043 1.92420 R3 1.92463 -0.00051 0.00000 -0.00173 -0.00043 1.92420 R4 1.92463 -0.00051 0.00000 -0.00173 -0.00043 1.92420 R5 1.92463 -0.00051 0.00000 -0.00173 -0.00043 1.92420 A1 1.89004 0.00012 0.00000 0.00148 0.00028 1.89032 A2 1.89004 0.00012 0.00000 0.00148 0.00028 1.89032 A3 1.82409 0.00037 0.00000 0.00685 0.00176 1.82585 A4 1.89004 0.00012 0.00000 0.00148 0.00028 1.89032 A5 1.89004 0.00012 0.00000 0.00148 0.00028 1.89032 A6 1.82409 0.00037 0.00000 0.00685 0.00176 1.82585 D1 -1.96843 -0.00054 0.00000 -0.00089 -0.00232 -1.97076 D2 -0.00000 0.00000 0.00000 0.00856 0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00856 0.00000 0.00000 D4 1.96843 0.00054 0.00000 0.01801 0.00232 1.97076 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.004738 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-4.310045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012240 0.017897 -0.009683 2 7 0 0.012240 0.017897 1.469168 3 1 0 0.978845 0.003939 1.789010 4 1 0 -0.351283 0.913649 1.789010 5 1 0 -0.351283 0.913649 -0.329525 6 1 0 0.978845 0.003939 -0.329525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478851 0.000000 3 H 2.042013 1.018243 0.000000 4 H 2.042013 1.018243 1.611463 0.000000 5 H 1.018243 2.042013 2.661767 2.118535 0.000000 6 H 1.018243 2.042013 2.118535 2.661767 1.611463 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739425 -0.118700 2 7 0 -0.000000 -0.739425 -0.118700 3 1 0 0.805731 -1.059267 0.415451 4 1 0 -0.805731 -1.059267 0.415451 5 1 0 -0.805731 1.059267 0.415451 6 1 0 0.805731 1.059267 0.415451 --------------------------------------------------------------------- Rotational constants (GHZ): 139.5071526 24.2491043 22.5085026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8951685120 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.71D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898611347 A.U. after 7 cycles NFock= 7 Conv=0.88D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000556804 0.000814129 -0.000589720 2 7 0.000556804 0.000814129 0.000589720 3 1 -0.000369679 -0.000344637 -0.000129483 4 1 -0.000187125 -0.000469491 -0.000129483 5 1 -0.000187125 -0.000469491 0.000129483 6 1 -0.000369679 -0.000344637 0.000129483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814129 RMS 0.000455218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409855 RMS 0.000285864 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 0.32513 R2 0.00190 0.42723 R3 0.00190 -0.00356 0.42723 R4 0.00190 -0.00356 -0.00356 0.42723 R5 0.00190 -0.00356 -0.00356 -0.00356 0.42723 A1 0.04796 -0.00225 -0.00225 -0.00225 -0.00225 A2 0.04796 -0.00225 -0.00225 -0.00225 -0.00225 A3 -0.02099 0.00684 0.00684 0.00684 0.00684 A4 0.04796 -0.00225 -0.00225 -0.00225 -0.00225 A5 0.04796 -0.00225 -0.00225 -0.00225 -0.00225 A6 -0.02099 0.00684 0.00684 0.00684 0.00684 D1 -0.01987 -0.00680 -0.00680 -0.00680 -0.00680 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.01987 0.00680 0.00680 0.00680 0.00680 A1 A2 A3 A4 A5 A1 0.15336 A2 -0.00664 0.15336 A3 -0.04780 -0.04780 0.05838 A4 0.01066 0.01066 -0.00551 0.15336 A5 0.01066 0.01066 -0.00551 -0.00664 0.15336 A6 -0.00551 -0.00551 0.00174 -0.04780 -0.04780 D1 -0.01114 -0.01114 -0.00853 -0.01114 -0.01114 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01114 0.01114 0.00853 0.01114 0.01114 A6 D1 D2 D3 D4 A6 0.05838 D1 -0.00853 0.02261 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00853 -0.02007 0.00127 0.00127 0.02261 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00508 0.05767 0.06100 0.15025 0.15996 Eigenvalues --- 0.16000 0.16000 0.38539 0.41929 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A6 1 0.50000 0.50000 0.50000 0.50000 0.00000 A3 A1 A2 A4 A5 1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-1.10943667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00364345 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 1.06D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79462 0.00033 0.00000 0.00016 0.00016 2.79478 R2 1.92420 -0.00039 0.00000 -0.00131 -0.00229 1.92192 R3 1.92420 -0.00039 0.00000 -0.00131 -0.00229 1.92192 R4 1.92420 -0.00039 0.00000 -0.00131 -0.00229 1.92192 R5 1.92420 -0.00039 0.00000 -0.00131 -0.00229 1.92192 A1 1.89032 0.00010 0.00000 0.00115 0.00206 1.89237 A2 1.89032 0.00010 0.00000 0.00115 0.00206 1.89237 A3 1.82585 0.00027 0.00000 0.00512 0.00892 1.83477 A4 1.89032 0.00010 0.00000 0.00115 0.00206 1.89237 A5 1.89032 0.00010 0.00000 0.00115 0.00206 1.89237 A6 1.82585 0.00027 0.00000 0.00512 0.00892 1.83477 D1 -1.97076 -0.00041 0.00000 -0.01355 -0.01249 -1.98325 D2 0.00000 0.00000 0.00000 -0.00644 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00644 -0.00000 -0.00000 D4 1.97076 0.00041 0.00000 0.00068 0.01249 1.98325 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000286 0.000300 YES Maximum Displacement 0.007764 0.001800 NO RMS Displacement 0.004640 0.001200 NO Predicted change in Energy=-2.430213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013533 0.019787 -0.009725 2 7 0 0.013533 0.019787 1.469210 3 1 0 0.978225 -0.000169 1.790658 4 1 0 -0.354887 0.911581 1.790658 5 1 0 -0.354887 0.911581 -0.331173 6 1 0 0.978225 -0.000169 -0.331173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478936 0.000000 3 H 2.042647 1.017034 0.000000 4 H 2.042647 1.017034 1.615077 0.000000 5 H 1.017034 2.042647 2.666579 2.121831 0.000000 6 H 1.017034 2.042647 2.121831 2.666579 1.615077 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739468 -0.117360 2 7 0 -0.000000 -0.739468 -0.117360 3 1 0 0.807539 -1.060915 0.410760 4 1 0 -0.807539 -1.060915 0.410760 5 1 0 -0.807539 1.060915 0.410760 6 1 0 0.807539 1.060915 0.410760 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9253350 24.2569506 22.4808758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9062565916 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.76D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898613908 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000409832 -0.000599234 0.000442788 2 7 -0.000409832 -0.000599234 -0.000442788 3 1 0.000279474 0.000248625 0.000098366 4 1 0.000130358 0.000350609 0.000098366 5 1 0.000130358 0.000350609 -0.000098366 6 1 0.000279474 0.000248625 -0.000098366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599234 RMS 0.000337029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298778 RMS 0.000211892 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 0.32518 R2 0.00136 0.42710 R3 0.00136 -0.00369 0.42710 R4 0.00136 -0.00369 -0.00369 0.42710 R5 0.00136 -0.00369 -0.00369 -0.00369 0.42710 A1 0.04869 -0.00183 -0.00183 -0.00183 -0.00183 A2 0.04869 -0.00183 -0.00183 -0.00183 -0.00183 A3 -0.02110 0.00663 0.00663 0.00663 0.00663 A4 0.04869 -0.00183 -0.00183 -0.00183 -0.00183 A5 0.04869 -0.00183 -0.00183 -0.00183 -0.00183 A6 -0.02110 0.00663 0.00663 0.00663 0.00663 D1 -0.02053 -0.00679 -0.00679 -0.00679 -0.00679 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.02053 0.00679 0.00679 0.00679 0.00679 A1 A2 A3 A4 A5 A1 0.15313 A2 -0.00687 0.15313 A3 -0.04780 -0.04780 0.05830 A4 0.01044 0.01044 -0.00550 0.15313 A5 0.01044 0.01044 -0.00550 -0.00687 0.15313 A6 -0.00550 -0.00550 0.00166 -0.04780 -0.04780 D1 -0.01107 -0.01107 -0.00838 -0.01107 -0.01107 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01107 0.01107 0.00838 0.01107 0.01107 A6 D1 D2 D3 D4 A6 0.05830 D1 -0.00838 0.02236 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00838 -0.01982 0.00127 0.00127 0.02236 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00508 0.05669 0.06100 0.14881 0.15992 Eigenvalues --- 0.16000 0.16000 0.38656 0.41856 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A6 1 0.50000 0.50000 0.50000 0.50000 0.00000 A3 A1 A2 A4 A5 1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-5.99927266D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268845 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 7.82D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79478 -0.00025 0.00000 -0.00008 -0.00008 2.79470 R2 1.92192 0.00029 0.00000 0.00098 0.00025 1.92217 R3 1.92192 0.00029 0.00000 0.00098 0.00025 1.92217 R4 1.92192 0.00029 0.00000 0.00098 0.00025 1.92217 R5 1.92192 0.00029 0.00000 0.00098 0.00025 1.92217 A1 1.89237 -0.00007 0.00000 -0.00086 -0.00019 1.89218 A2 1.89237 -0.00007 0.00000 -0.00086 -0.00019 1.89218 A3 1.83477 -0.00019 0.00000 -0.00375 -0.00094 1.83383 A4 1.89237 -0.00007 0.00000 -0.00086 -0.00019 1.89218 A5 1.89237 -0.00007 0.00000 -0.00086 -0.00019 1.89218 A6 1.83477 -0.00019 0.00000 -0.00375 -0.00094 1.83383 D1 -1.98325 0.00030 0.00000 0.00051 0.00130 -1.98195 D2 0.00000 0.00000 0.00000 -0.00475 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00475 -0.00000 -0.00000 D4 1.98325 -0.00030 0.00000 -0.01002 -0.00130 1.98195 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000212 0.000300 YES Maximum Displacement 0.002645 0.001800 NO RMS Displacement 0.001586 0.001200 NO Predicted change in Energy=-1.316713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012576 0.018387 -0.009704 2 7 0 0.012576 0.018387 1.469189 3 1 0 0.977468 -0.000948 1.790496 4 1 0 -0.355338 0.910593 1.790496 5 1 0 -0.355338 0.910593 -0.331010 6 1 0 0.977468 -0.000948 -0.331010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478893 0.000000 3 H 2.042574 1.017167 0.000000 4 H 2.042574 1.017167 1.614707 0.000000 5 H 1.017167 2.042574 2.666096 2.121506 0.000000 6 H 1.017167 2.042574 2.121506 2.666096 1.614707 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.739447 -0.117499 2 7 0 -0.000000 -0.739447 -0.117499 3 1 0 0.807354 -1.060753 0.411246 4 1 0 -0.807354 -1.060753 0.411246 5 1 0 -0.807354 1.060753 0.411246 6 1 0 0.807354 1.060753 0.411246 --------------------------------------------------------------------- Rotational constants (GHZ): 139.8817180 24.2568732 22.4843475 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9054022364 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.75D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898615226 A.U. after 7 cycles NFock= 7 Conv=0.54D-09 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000305796 -0.000447118 0.000314621 2 7 -0.000305796 -0.000447118 -0.000314621 3 1 0.000205935 0.000187286 0.000071010 4 1 0.000099861 0.000259832 0.000071010 5 1 0.000099861 0.000259832 -0.000071010 6 1 0.000205935 0.000187286 -0.000071010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447118 RMS 0.000248879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225704 RMS 0.000156927 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 0.32520 R2 0.00151 0.42702 R3 0.00151 -0.00377 0.42702 R4 0.00151 -0.00377 -0.00377 0.42702 R5 0.00151 -0.00377 -0.00377 -0.00377 0.42702 A1 0.04868 -0.00169 -0.00169 -0.00169 -0.00169 A2 0.04868 -0.00169 -0.00169 -0.00169 -0.00169 A3 -0.02149 0.00642 0.00642 0.00642 0.00642 A4 0.04868 -0.00169 -0.00169 -0.00169 -0.00169 A5 0.04868 -0.00169 -0.00169 -0.00169 -0.00169 A6 -0.02149 0.00642 0.00642 0.00642 0.00642 D1 -0.02023 -0.00654 -0.00654 -0.00654 -0.00654 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.02023 0.00654 0.00654 0.00654 0.00654 A1 A2 A3 A4 A5 A1 0.15303 A2 -0.00697 0.15303 A3 -0.04787 -0.04787 0.05812 A4 0.01034 0.01034 -0.00557 0.15303 A5 0.01034 0.01034 -0.00557 -0.00697 0.15303 A6 -0.00557 -0.00557 0.00148 -0.04787 -0.04787 D1 -0.01096 -0.01096 -0.00820 -0.01096 -0.01096 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01096 0.01096 0.00820 0.01096 0.01096 A6 D1 D2 D3 D4 A6 0.05812 D1 -0.00820 0.02221 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00820 -0.01967 0.00127 0.00127 0.02221 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00508 0.05615 0.06100 0.14848 0.15993 Eigenvalues --- 0.16000 0.16000 0.38664 0.41801 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A6 1 -0.50000 -0.50000 -0.50000 -0.50000 -0.00000 A3 A1 A2 A5 A4 1 -0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-3.40487427D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205386 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 ClnCor: largest displacement from symmetrization is 5.95D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79470 -0.00017 0.00000 -0.00001 -0.00001 2.79469 R2 1.92217 0.00021 0.00000 0.00072 0.00127 1.92344 R3 1.92217 0.00021 0.00000 0.00072 0.00127 1.92344 R4 1.92217 0.00021 0.00000 0.00072 0.00127 1.92344 R5 1.92217 0.00021 0.00000 0.00072 0.00127 1.92344 A1 1.89218 -0.00006 0.00000 -0.00068 -0.00119 1.89099 A2 1.89218 -0.00006 0.00000 -0.00068 -0.00119 1.89099 A3 1.83383 -0.00014 0.00000 -0.00284 -0.00499 1.82884 A4 1.89218 -0.00006 0.00000 -0.00068 -0.00119 1.89099 A5 1.89218 -0.00006 0.00000 -0.00068 -0.00119 1.89099 A6 1.83383 -0.00014 0.00000 -0.00284 -0.00499 1.82884 D1 -1.98195 0.00023 0.00000 0.00764 0.00704 -1.97492 D2 -0.00000 0.00000 0.00000 0.00362 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00362 -0.00000 0.00000 D4 1.98195 -0.00023 0.00000 -0.00040 -0.00704 1.97492 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.004367 0.001800 NO RMS Displacement 0.002617 0.001200 NO Predicted change in Energy=-7.350282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011846 0.017321 -0.009701 2 7 0 0.011846 0.017321 1.469186 3 1 0 0.977821 0.001363 1.789552 4 1 0 -0.353312 0.911760 1.789552 5 1 0 -0.353312 0.911760 -0.330066 6 1 0 0.977821 0.001363 -0.330066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478888 0.000000 3 H 2.042222 1.017839 0.000000 4 H 2.042222 1.017839 1.612680 0.000000 5 H 1.017839 2.042222 2.663366 2.119618 0.000000 6 H 1.017839 2.042222 2.119618 2.663366 1.612680 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739444 -0.118254 2 7 0 -0.000000 -0.739444 -0.118254 3 1 0 0.806340 -1.059809 0.413890 4 1 0 -0.806340 -1.059809 0.413890 5 1 0 -0.806340 1.059809 0.413890 6 1 0 0.806340 1.059809 0.413890 --------------------------------------------------------------------- Rotational constants (GHZ): 139.6454318 24.2516102 22.4991416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8987857565 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.73D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898615942 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000232431 0.000339848 -0.000242339 2 7 0.000232431 0.000339848 0.000242339 3 1 -0.000154052 -0.000144047 -0.000053051 4 1 -0.000078379 -0.000195801 -0.000053051 5 1 -0.000078379 -0.000195801 0.000053051 6 1 -0.000154052 -0.000144047 0.000053051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339848 RMS 0.000189397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172502 RMS 0.000119231 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 0.32565 R2 0.00168 0.42675 R3 0.00168 -0.00405 0.42675 R4 0.00168 -0.00405 -0.00405 0.42675 R5 0.00168 -0.00405 -0.00405 -0.00405 0.42675 A1 0.04861 -0.00172 -0.00172 -0.00172 -0.00172 A2 0.04861 -0.00172 -0.00172 -0.00172 -0.00172 A3 -0.02098 0.00654 0.00654 0.00654 0.00654 A4 0.04861 -0.00172 -0.00172 -0.00172 -0.00172 A5 0.04861 -0.00172 -0.00172 -0.00172 -0.00172 A6 -0.02098 0.00654 0.00654 0.00654 0.00654 D1 -0.02068 -0.00669 -0.00669 -0.00669 -0.00669 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.02068 0.00669 0.00669 0.00669 0.00669 A1 A2 A3 A4 A5 A1 0.15313 A2 -0.00687 0.15313 A3 -0.04779 -0.04779 0.05824 A4 0.01043 0.01043 -0.00549 0.15313 A5 0.01043 0.01043 -0.00549 -0.00687 0.15313 A6 -0.00549 -0.00549 0.00160 -0.04779 -0.04779 D1 -0.01106 -0.01106 -0.00834 -0.01106 -0.01106 D2 -0.00519 -0.00519 -0.01268 0.00519 0.00519 D3 0.00519 0.00519 0.01268 -0.00519 -0.00519 D4 0.01106 0.01106 0.00834 0.01106 0.01106 A6 D1 D2 D3 D4 A6 0.05824 D1 -0.00834 0.02230 D2 0.01268 0.00127 0.02076 D3 -0.01268 0.00127 -0.01822 0.02076 D4 0.00834 -0.01976 0.00127 0.00127 0.02230 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00508 0.05651 0.06100 0.14907 0.15995 Eigenvalues --- 0.16000 0.16000 0.38686 0.41699 0.43080 Eigenvalues --- 0.43080 0.43080 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A6 1 -0.50000 -0.50000 -0.50000 -0.50000 -0.00000 A3 A1 A2 A4 A5 1 -0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.079302117D-03 Lambda=-1.97132012D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155850 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 4.52D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79469 0.00014 0.00000 0.00001 0.00001 2.79471 R2 1.92344 -0.00016 0.00000 -0.00055 -0.00013 1.92331 R3 1.92344 -0.00016 0.00000 -0.00055 -0.00013 1.92331 R4 1.92344 -0.00016 0.00000 -0.00055 -0.00013 1.92331 R5 1.92344 -0.00016 0.00000 -0.00055 -0.00013 1.92331 A1 1.89099 0.00004 0.00000 0.00052 0.00013 1.89112 A2 1.89099 0.00004 0.00000 0.00052 0.00013 1.89112 A3 1.82884 0.00011 0.00000 0.00216 0.00054 1.82937 A4 1.89099 0.00004 0.00000 0.00052 0.00013 1.89112 A5 1.89099 0.00004 0.00000 0.00052 0.00013 1.89112 A6 1.82884 0.00011 0.00000 0.00216 0.00054 1.82937 D1 -1.97492 -0.00017 0.00000 -0.00030 -0.00076 -1.97567 D2 -0.00000 -0.00000 0.00000 0.00275 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00275 0.00000 0.00000 D4 1.97492 0.00017 0.00000 0.00579 0.00076 1.97567 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-4.257560D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0178 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.0178 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.0178 -DE/DX = -0.0002 ! ! R5 R(2,4) 1.0178 -DE/DX = -0.0002 ! ! A1 A(2,1,5) 108.3457 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.3457 -DE/DX = 0.0 ! ! A3 A(5,1,6) 104.7847 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 108.3457 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.3457 -DE/DX = 0.0 ! ! A6 A(3,2,4) 104.7847 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -113.1543 -DE/DX = -0.0002 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 113.1543 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011846 0.017321 -0.009701 2 7 0 0.011846 0.017321 1.469186 3 1 0 0.977821 0.001363 1.789552 4 1 0 -0.353312 0.911760 1.789552 5 1 0 -0.353312 0.911760 -0.330066 6 1 0 0.977821 0.001363 -0.330066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478888 0.000000 3 H 2.042222 1.017839 0.000000 4 H 2.042222 1.017839 1.612680 0.000000 5 H 1.017839 2.042222 2.663366 2.119618 0.000000 6 H 1.017839 2.042222 2.119618 2.663366 1.612680 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739444 -0.118254 2 7 0 -0.000000 -0.739444 -0.118254 3 1 0 0.806340 -1.059809 0.413890 4 1 0 -0.806340 -1.059809 0.413890 5 1 0 -0.806340 1.059809 0.413890 6 1 0 0.806340 1.059809 0.413890 --------------------------------------------------------------------- Rotational constants (GHZ): 139.6454318 24.2516102 22.4991416 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32745 -14.32734 -0.94861 -0.76192 -0.53043 Alpha occ. eigenvalues -- -0.48164 -0.42245 -0.33183 -0.21671 Alpha virt. eigenvalues -- 0.00563 0.02768 0.06480 0.10705 0.12092 Alpha virt. eigenvalues -- 0.12198 0.12602 0.13003 0.18880 0.19224 Alpha virt. eigenvalues -- 0.20904 0.22179 0.28181 0.44981 0.55336 Alpha virt. eigenvalues -- 0.55597 0.61664 0.69295 0.70206 0.71992 Alpha virt. eigenvalues -- 0.72115 0.74107 0.78578 0.81291 0.85291 Alpha virt. eigenvalues -- 0.89629 1.09467 1.10657 1.28954 1.31832 Alpha virt. eigenvalues -- 1.35841 1.45666 1.54752 1.58912 1.61520 Alpha virt. eigenvalues -- 1.66414 1.81364 1.86652 1.89158 2.07820 Alpha virt. eigenvalues -- 2.09502 2.18871 2.34620 2.40582 2.47146 Alpha virt. eigenvalues -- 2.50035 2.53460 2.58051 2.65418 2.76064 Alpha virt. eigenvalues -- 2.90291 3.68254 4.05233 4.15747 4.40662 Alpha virt. eigenvalues -- 4.68658 4.77116 4.86978 4.89864 4.93245 Alpha virt. eigenvalues -- 4.96043 5.02244 5.15599 5.18531 5.20418 Alpha virt. eigenvalues -- 5.26102 5.33717 35.50205 35.58441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.118034 -0.412938 -0.071477 -0.071477 0.430446 0.430446 2 N -0.412938 7.118034 0.430446 0.430446 -0.071477 -0.071477 3 H -0.071477 0.430446 0.486102 -0.057680 0.008241 -0.007149 4 H -0.071477 0.430446 -0.057680 0.486102 -0.007149 0.008241 5 H 0.430446 -0.071477 0.008241 -0.007149 0.486102 -0.057680 6 H 0.430446 -0.071477 -0.007149 0.008241 -0.057680 0.486102 Mulliken charges: 1 1 N -0.423034 2 N -0.423034 3 H 0.211517 4 H 0.211517 5 H 0.211517 6 H 0.211517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 85.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.1139 Tot= 3.1139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7405 YY= -13.7494 ZZ= -15.9016 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7233 YY= -0.2856 ZZ= -2.4377 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 2.7517 XYY= 0.0000 XXY= -0.0000 XXZ= 2.1705 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2409 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7040 YYYY= -70.3434 ZZZZ= -23.8152 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -12.0862 XXZZ= -6.7107 YYZZ= -18.0592 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.089878575648D+01 E-N=-3.434679665400D+02 KE= 1.114688566106D+02 Symmetry A1 KE= 5.418243626934D+01 Symmetry A2 KE= 2.970257208238D+00 Symmetry B1 KE= 2.546599807539D+00 Symmetry B2 KE= 5.176956332546D+01 B after Tr= -0.017588 -0.025716 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,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.47888767 B2=1.01783862 B3=1.01783862 B4=1.01783862 B5=1.01783862 A1=108.34574741 A2=108.34574741 A3=108.34574741 A4=108.34574741 D1=113.15433925 D2=-113.15433925 D3=0. 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) freq\\H4N2 hydrazine conformer lone pairs at 0\\0,1\N,0.0118459439,0.0173205027, -0.0097012135\N,0.0118459439,0.0173205027,1.4691864585\H,0.9778205826, 0.0013630623,1.7895515901\H,-0.3533122128,0.9117595242,1.7895515901\H, -0.3533122128,0.9117595242,-0.3300663451\H,0.9778205826,0.0013630623,- 0.3300663451\\Version=ES64L-G16RevC.01\State=1-A1\HF=-111.8986159\RMSD =3.394e-09\RMSF=1.894e-04\Dipole=0.6915921,1.0112089,0.\Quadrupole=0.8 018814,-0.5895552,-0.2123262,-1.7879728,0.,0.\PG=C02V [SGV(N2),X(H4)]\ \@ The archive entry for this job was punched. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 5 minutes 27.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:51:03 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-1704971/395627/Gau-57643.chk" ---------------------------------------- H4N2 hydrazine conformer lone pairs at 0 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0118459439,0.0173205027,-0.0097012135 N,0,0.0118459439,0.0173205027,1.4691864585 H,0,0.9778205826,0.0013630623,1.7895515901 H,0,-0.3533122128,0.9117595242,1.7895515901 H,0,-0.3533122128,0.9117595242,-0.3300663451 H,0,0.9778205826,0.0013630623,-0.3300663451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0178 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0178 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0178 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0178 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.3457 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.3457 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 104.7847 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3457 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 108.3457 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 104.7847 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -113.1543 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 113.1543 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 0.011846 0.017321 -0.009701 2 7 0 0.011846 0.017321 1.469186 3 1 0 0.977821 0.001363 1.789552 4 1 0 -0.353312 0.911760 1.789552 5 1 0 -0.353312 0.911760 -0.330066 6 1 0 0.977821 0.001363 -0.330066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478888 0.000000 3 H 2.042222 1.017839 0.000000 4 H 2.042222 1.017839 1.612680 0.000000 5 H 1.017839 2.042222 2.663366 2.119618 0.000000 6 H 1.017839 2.042222 2.119618 2.663366 1.612680 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739444 -0.118254 2 7 0 -0.000000 -0.739444 -0.118254 3 1 0 0.806340 -1.059809 0.413890 4 1 0 -0.806340 -1.059809 0.413890 5 1 0 -0.806340 1.059809 0.413890 6 1 0 0.806340 1.059809 0.413890 --------------------------------------------------------------------- Rotational constants (GHZ): 139.6454318 24.2516102 22.4991416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8987857565 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 2.73D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395627/Gau-57643.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.898615942 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0039 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 0.30419412D+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 symmetry-blocked form, NReq=19200358. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 6.90D-15 1.11D-08 XBig12= 1.27D+01 1.68D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.90D-15 1.11D-08 XBig12= 2.43D+00 6.13D-01. 9 vectors produced by pass 2 Test12= 6.90D-15 1.11D-08 XBig12= 2.83D-02 5.27D-02. 9 vectors produced by pass 3 Test12= 6.90D-15 1.11D-08 XBig12= 3.13D-04 3.77D-03. 9 vectors produced by pass 4 Test12= 6.90D-15 1.11D-08 XBig12= 1.32D-06 2.83D-04. 9 vectors produced by pass 5 Test12= 6.90D-15 1.11D-08 XBig12= 3.69D-09 1.31D-05. 5 vectors produced by pass 6 Test12= 6.90D-15 1.11D-08 XBig12= 1.01D-11 9.63D-07. 2 vectors produced by pass 7 Test12= 6.90D-15 1.11D-08 XBig12= 1.69D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 21.06 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 (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32745 -14.32734 -0.94861 -0.76192 -0.53043 Alpha occ. eigenvalues -- -0.48164 -0.42245 -0.33183 -0.21671 Alpha virt. eigenvalues -- 0.00563 0.02768 0.06480 0.10705 0.12092 Alpha virt. eigenvalues -- 0.12198 0.12602 0.13003 0.18880 0.19224 Alpha virt. eigenvalues -- 0.20904 0.22179 0.28181 0.44981 0.55336 Alpha virt. eigenvalues -- 0.55597 0.61664 0.69295 0.70206 0.71992 Alpha virt. eigenvalues -- 0.72115 0.74107 0.78578 0.81291 0.85291 Alpha virt. eigenvalues -- 0.89629 1.09467 1.10657 1.28954 1.31832 Alpha virt. eigenvalues -- 1.35841 1.45666 1.54752 1.58912 1.61520 Alpha virt. eigenvalues -- 1.66414 1.81364 1.86652 1.89158 2.07820 Alpha virt. eigenvalues -- 2.09502 2.18871 2.34620 2.40582 2.47146 Alpha virt. eigenvalues -- 2.50035 2.53460 2.58051 2.65418 2.76064 Alpha virt. eigenvalues -- 2.90291 3.68254 4.05233 4.15747 4.40662 Alpha virt. eigenvalues -- 4.68658 4.77116 4.86978 4.89864 4.93245 Alpha virt. eigenvalues -- 4.96043 5.02244 5.15599 5.18531 5.20418 Alpha virt. eigenvalues -- 5.26102 5.33717 35.50205 35.58441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.118034 -0.412938 -0.071477 -0.071477 0.430446 0.430446 2 N -0.412938 7.118034 0.430446 0.430446 -0.071477 -0.071477 3 H -0.071477 0.430446 0.486102 -0.057680 0.008241 -0.007149 4 H -0.071477 0.430446 -0.057680 0.486102 -0.007149 0.008241 5 H 0.430446 -0.071477 0.008241 -0.007149 0.486102 -0.057680 6 H 0.430446 -0.071477 -0.007149 0.008241 -0.057680 0.486102 Mulliken charges: 1 1 N -0.423034 2 N -0.423034 3 H 0.211517 4 H 0.211517 5 H 0.211517 6 H 0.211517 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N -0.000000 APT charges: 1 1 N -0.229485 2 N -0.229485 3 H 0.114743 4 H 0.114743 5 H 0.114743 6 H 0.114743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N 0.000000 Electronic spatial extent (au): = 85.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.1139 Tot= 3.1139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7405 YY= -13.7494 ZZ= -15.9016 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7233 YY= -0.2856 ZZ= -2.4377 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7517 XYY= 0.0000 XXY= -0.0000 XXZ= 2.1705 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2409 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7040 YYYY= -70.3434 ZZZZ= -23.8152 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -12.0862 XXZZ= -6.7107 YYZZ= -18.0592 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.089878575648D+01 E-N=-3.434679665079D+02 KE= 1.114688566114D+02 Symmetry A1 KE= 5.418243627227D+01 Symmetry A2 KE= 2.970257216727D+00 Symmetry B1 KE= 2.546599817078D+00 Symmetry B2 KE= 5.176956330537D+01 Exact polarizability: 19.476 0.000 23.010 -0.000 0.000 20.689 Approx polarizability: 26.411 -0.000 27.495 -0.000 -0.000 25.589 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -507.2837 0.0007 0.0012 0.0013 2.6981 14.6802 Low frequencies --- 49.1843 919.9693 1039.4565 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0180308 1.3570159 3.5553812 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 A2 A1 B2 Frequencies -- -507.2835 919.9693 1039.4560 Red. masses -- 1.0677 4.7208 1.3512 Frc consts -- 0.1619 2.3540 0.8602 IR Inten -- 0.0000 37.0394 50.0655 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 0.00 0.00 0.37 -0.06 -0.00 -0.04 0.11 2 7 0.05 -0.00 0.00 -0.00 -0.37 -0.06 -0.00 -0.04 -0.11 3 1 -0.24 0.00 0.44 -0.07 0.12 0.40 -0.14 0.29 0.37 4 1 -0.24 -0.00 -0.44 0.07 0.12 0.40 0.14 0.29 0.37 5 1 0.24 -0.00 0.44 0.07 -0.12 0.40 -0.14 0.29 -0.37 6 1 0.24 0.00 -0.44 -0.07 -0.12 0.40 0.14 0.29 -0.37 4 5 6 A1 B1 A2 Frequencies -- 1115.8858 1144.6727 1439.1805 Red. masses -- 1.2064 1.0150 1.1950 Frc consts -- 0.8851 0.7835 1.4583 IR Inten -- 89.2773 0.6539 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.07 -0.05 -0.02 0.00 -0.00 0.08 -0.00 -0.00 2 7 0.00 0.07 -0.05 -0.02 0.00 0.00 -0.08 0.00 -0.00 3 1 -0.10 0.37 0.31 0.12 0.48 0.08 0.04 0.49 0.08 4 1 0.10 0.37 0.31 0.12 -0.48 -0.08 0.04 -0.49 -0.08 5 1 0.10 -0.37 0.31 0.12 0.48 -0.08 -0.04 -0.49 0.08 6 1 -0.10 -0.37 0.31 0.12 -0.48 0.08 -0.04 0.49 -0.08 7 8 9 B2 A1 B2 Frequencies -- 1638.6147 1664.3956 3426.3516 Red. masses -- 1.0786 1.0640 1.0471 Frc consts -- 1.7064 1.7366 7.2426 IR Inten -- 9.3092 44.4564 7.3003 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.05 -0.01 -0.00 0.03 0.03 0.00 0.02 0.03 2 7 -0.00 -0.05 0.01 0.00 -0.03 0.03 0.00 0.02 -0.03 3 1 0.27 0.36 -0.21 0.28 0.34 -0.23 0.41 -0.15 0.23 4 1 -0.27 0.36 -0.21 -0.28 0.34 -0.23 -0.41 -0.15 0.23 5 1 0.27 0.36 0.21 -0.28 -0.34 -0.23 0.41 -0.15 -0.23 6 1 -0.27 0.36 0.21 0.28 -0.34 -0.23 -0.41 -0.15 -0.23 10 11 12 A1 A2 B1 Frequencies -- 3452.1439 3510.1929 3545.6805 Red. masses -- 1.0508 1.0987 1.0926 Frc consts -- 7.3781 7.9761 8.0927 IR Inten -- 7.2235 0.0000 2.1493 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 -0.03 0.06 0.00 0.00 -0.06 0.00 0.00 2 7 -0.00 0.02 -0.03 -0.06 -0.00 0.00 -0.06 0.00 -0.00 3 1 0.42 -0.14 0.23 0.40 -0.15 0.26 0.40 -0.15 0.26 4 1 -0.42 -0.14 0.23 0.40 0.15 -0.26 0.40 0.15 -0.26 5 1 -0.42 0.14 0.23 -0.40 0.15 0.26 0.40 -0.15 -0.26 6 1 0.42 0.14 0.23 -0.40 -0.15 -0.26 0.40 0.15 0.26 ------------------- - 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 -- 12.923740 74.417376 80.213780 X 0.000000 1.000000 0.000000 Y 1.000000 -0.000000 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.70192 1.16389 1.07979 Rotational constants (GHZ): 139.64543 24.25161 22.49914 1 imaginary frequencies ignored. Zero-point vibrational energy 136951.7 (Joules/Mol) 32.73225 (Kcal/Mol) Vibrational temperatures: 1323.63 1495.55 1605.51 1646.93 2070.66 (Kelvin) 2357.60 2394.69 4929.76 4966.87 5050.38 5101.44 Zero-point correction= 0.052162 (Hartree/Particle) Thermal correction to Energy= 0.055132 Thermal correction to Enthalpy= 0.056076 Thermal correction to Gibbs Free Energy= 0.030287 Sum of electronic and zero-point Energies= -111.846454 Sum of electronic and thermal Energies= -111.843484 Sum of electronic and thermal Enthalpies= -111.842540 Sum of electronic and thermal Free Energies= -111.868329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.596 7.462 54.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.607 Vibrational 32.819 1.500 0.347 Q Log10(Q) Ln(Q) Total Bot 0.117220D-13 -13.930999 -32.077312 Total V=0 0.115321D+11 10.061910 23.168403 Vib (Bot) 0.104614D-23 -23.980412 -55.216938 Vib (V=0) 0.102919D+01 0.012497 0.028776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.157207D+04 3.196471 7.360147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000232431 0.000339848 -0.000242338 2 7 0.000232431 0.000339848 0.000242338 3 1 -0.000154053 -0.000144046 -0.000053052 4 1 -0.000078378 -0.000195802 -0.000053052 5 1 -0.000078378 -0.000195802 0.000053052 6 1 -0.000154053 -0.000144046 0.000053052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339848 RMS 0.000189397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172501 RMS 0.000119231 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 0.30106 R2 -0.00062 0.43223 R3 -0.00062 -0.00220 0.43223 R4 -0.00062 -0.00125 0.00372 0.43223 R5 -0.00062 0.00372 -0.00125 -0.00220 0.43223 A1 0.04785 -0.00064 0.00144 0.00064 -0.00562 A2 0.04785 0.00144 -0.00064 -0.00562 0.00064 A3 -0.02279 0.01330 0.01330 0.00146 0.00146 A4 0.04785 0.00064 -0.00562 -0.00064 0.00144 A5 0.04785 -0.00562 0.00064 0.00144 -0.00064 A6 -0.02279 0.00146 0.00146 0.01330 0.01330 D1 -0.02148 -0.00866 -0.00647 -0.00866 -0.00647 D2 -0.00000 -0.00945 -0.00727 0.00727 0.00945 D3 -0.00000 0.00727 0.00945 -0.00945 -0.00727 D4 0.02148 0.00647 0.00866 0.00647 0.00866 A1 A2 A3 A4 A5 A1 0.18097 A2 -0.02817 0.18097 A3 -0.05085 -0.05085 0.05827 A4 0.02016 -0.00570 -0.00191 0.18097 A5 -0.00570 0.02016 -0.00191 -0.02817 0.18097 A6 -0.00191 -0.00191 0.00183 -0.05085 -0.05085 D1 -0.01372 -0.00874 -0.00857 -0.01372 -0.00874 D2 -0.00869 -0.00370 -0.00835 0.00370 0.00869 D3 0.00370 0.00869 0.00835 -0.00869 -0.00370 D4 0.00874 0.01372 0.00857 0.00874 0.01372 A6 D1 D2 D3 D4 A6 0.05827 D1 -0.00857 0.01949 D2 0.00835 -0.00180 0.01417 D3 -0.00835 -0.00180 -0.01777 0.01417 D4 0.00857 -0.02308 -0.00180 -0.00180 0.01949 ITU= 0 Eigenvalues --- -0.00764 0.04630 0.05701 0.14267 0.17813 Eigenvalues --- 0.18301 0.23532 0.36851 0.42961 0.42986 Eigenvalues --- 0.43532 0.43967 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D4 A2 1 0.49956 0.49956 0.49956 0.49956 -0.02043 A5 A1 A4 R4 R2 1 -0.02043 0.02043 0.02043 0.00480 0.00480 Angle between quadratic step and forces= 38.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100950 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 1.51D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79469 0.00014 0.00000 0.00002 0.00002 2.79471 R2 1.92344 -0.00016 0.00000 -0.00055 -0.00055 1.92289 R3 1.92344 -0.00016 0.00000 -0.00055 -0.00055 1.92289 R4 1.92344 -0.00016 0.00000 -0.00055 -0.00055 1.92289 R5 1.92344 -0.00016 0.00000 -0.00055 -0.00055 1.92289 A1 1.89099 0.00004 0.00000 0.00051 0.00051 1.89150 A2 1.89099 0.00004 0.00000 0.00051 0.00051 1.89150 A3 1.82884 0.00011 0.00000 0.00215 0.00215 1.83099 A4 1.89099 0.00004 0.00000 0.00051 0.00051 1.89150 A5 1.89099 0.00004 0.00000 0.00051 0.00051 1.89150 A6 1.82884 0.00011 0.00000 0.00215 0.00215 1.83099 D1 -1.97492 -0.00017 0.00000 -0.00303 -0.00303 -1.97794 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.97492 0.00017 0.00000 0.00303 0.00303 1.97794 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-9.812004D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0178 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.0178 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.0178 -DE/DX = -0.0002 ! ! R5 R(2,4) 1.0178 -DE/DX = -0.0002 ! ! A1 A(2,1,5) 108.3457 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.3457 -DE/DX = 0.0 ! ! A3 A(5,1,6) 104.7847 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 108.3457 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.3457 -DE/DX = 0.0 ! ! A6 A(3,2,4) 104.7847 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -113.1543 -DE/DX = -0.0002 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 113.1543 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122509D+01 0.311387D+01 0.103867D+02 x 0.691592D+00 0.175785D+01 0.586356D+01 y 0.101121D+01 0.257024D+01 0.857339D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.210581D+02 0.312049D+01 0.347202D+01 aniso 0.311007D+01 0.460865D+00 0.512781D+00 xx 0.198624D+02 0.294330D+01 0.327487D+01 yx 0.565467D+00 0.837935D-01 0.932329D-01 yy 0.203024D+02 0.300851D+01 0.334742D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.230095D+02 0.340966D+01 0.379376D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.01034921 0.01513206 0.03965392 7 -1.56732186 -2.29165382 0.03965392 1 -0.65134781 -3.65156300 1.04526095 1 -3.16682423 -1.93116302 1.04526095 1 -0.90562484 1.37504124 1.04526095 1 1.60985158 -0.34535873 1.04526095 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122509D+01 0.311387D+01 0.103867D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122509D+01 0.311387D+01 0.103867D+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 0.210581D+02 0.312049D+01 0.347202D+01 aniso 0.311007D+01 0.460865D+00 0.512781D+00 xx 0.206019D+02 0.305288D+01 0.339679D+01 yx 0.164668D+01 0.244012D+00 0.271500D+00 yy 0.218833D+02 0.324277D+01 0.360807D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.206892D+02 0.306582D+01 0.341119D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\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 hydrazine conformer lone pairs at 0\\0,1\N,0.01184594 39,0.0173205027,-0.0097012135\N,0.0118459439,0.0173205027,1.4691864585 \H,0.9778205826,0.0013630623,1.7895515901\H,-0.3533122128,0.9117595242 ,1.7895515901\H,-0.3533122128,0.9117595242,-0.3300663451\H,0.977820582 6,0.0013630623,-0.3300663451\\Version=ES64L-G16RevC.01\State=1-A1\HF=- 111.8986159\RMSD=1.856e-09\RMSF=1.894e-04\ZeroPoint=0.0521622\Thermal= 0.0551322\ETot=-111.8434837\HTot=-111.8425395\GTot=-111.868329\Dipole= 0.6915922,1.0112089,0.\DipoleDeriv=-0.2315515,-0.0491738,0.0004217,-0. 0491738,-0.2698196,0.0006166,-0.0638816,-0.0934043,-0.1870851,-0.23155 15,-0.0491738,-0.0004217,-0.0491738,-0.2698196,-0.0006166,0.0638816,0. 0934043,-0.1870851,-0.0070226,-0.0192737,-0.0874271,-0.0271166,0.25770 82,-0.0682707,-0.0143273,-0.0550294,0.0935425,0.2385741,0.0684476,-0.0 319206,0.0762904,0.0121115,-0.106233,-0.0460883,-0.0333072,0.0935425,0 .2385741,0.0684476,0.0319206,0.0762904,0.0121115,0.106233,0.0460884,0. 0333072,0.0935425,-0.0070226,-0.0192737,0.0874271,-0.0271166,0.2577082 ,0.0682707,0.0143273,0.0550294,0.0935425\Polar=19.8623863,0.5654667,20 .3024439,0.,0.,23.0095342\Quadrupole=0.8018814,-0.5895551,-0.2123262,- 1.7879728,0.,0.\PG=C02V [SGV(N2),X(H4)]\NImag=1\\0.54215637,-0.1729533 3,0.40756060,-0.06833710,-0.09991884,0.39439832,-0.07281005,0.03720238 ,-0.02561946,0.54215637,0.03720238,-0.04385840,-0.03745940,-0.17295333 ,0.40756060,0.02561946,0.03745940,-0.19361962,0.06833710,0.09991884,0. 39439832,0.00503444,-0.00451392,0.00666993,-0.39032882,0.03752420,-0.1 1320739,0.39695130,0.00170498,-0.00706536,-0.00061491,-0.01618077,-0.0 2416452,-0.01944647,-0.02594191,0.03139450,-0.03653284,0.00527133,-0.0 2546097,-0.08103014,-0.01013338,-0.07492838,0.10755324,0.00662189,0.09 828397,-0.00452501,-0.00201470,-0.00299174,-0.07952693,0.10475538,0.02 292902,-0.01643426,0.03951950,0.01269777,0.09699795,-0.00823360,0.0024 9408,0.00599296,0.15846035,-0.33496640,-0.11255371,-0.00697191,-0.0037 6966,0.00023109,-0.14265679,0.33134784,0.01816026,-0.03213471,-0.02546 097,0.01993993,-0.07918944,-0.07492838,-0.00438917,0.01191729,0.004903 60,-0.03283036,0.10263390,0.09828397,-0.07952693,0.10475537,-0.0229290 2,-0.00452501,-0.00201470,0.00299174,-0.00043200,0.00022653,-0.0015111 0,0.00392026,0.00017007,0.00131579,0.09699795,0.15846035,-0.33496640,0 .11255371,-0.00823360,0.00249409,-0.00599296,-0.00076812,-0.00064274,- 0.00294486,0.00017007,0.00553688,-0.00075091,-0.14265679,0.33134784,-0 .01993993,0.07918944,-0.07492838,-0.01816027,0.03213471,-0.02546097,0. 00219646,0.00247613,-0.00527405,-0.00131579,0.00075091,0.00247583,0.03 283036,-0.10263390,0.09828397,-0.39032882,0.03752420,0.11320739,0.0050 3444,-0.00451392,-0.00666993,0.00520935,0.00067167,-0.00117693,-0.0004 3200,-0.00076812,-0.00219646,-0.01643426,-0.00697191,0.00438917,0.3969 5130,-0.01618077,-0.02416452,0.01944647,0.00170498,-0.00706536,0.00061 491,0.00067167,0.00424779,0.00095393,0.00022653,-0.00064274,-0.0024761 3,0.03951950,-0.00376966,-0.01191729,-0.02594191,0.03139450,0.08103014 ,0.01013338,-0.07492838,0.03653284,-0.00527133,-0.02546097,0.00117693, -0.00095393,0.00247583,0.00151110,0.00294486,-0.00527405,-0.01269777,- 0.00023109,0.00490360,-0.10755324,-0.00662189,0.09828397\\-0.00023243, -0.00033985,0.00024234,-0.00023243,-0.00033985,-0.00024234,0.00015405, 0.00014405,0.00005305,0.00007838,0.00019580,0.00005305,0.00007838,0.00 019580,-0.00005305,0.00015405,0.00014405,-0.00005305\\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:51:11 2026.