Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378592/Gau-30107.inp" -scrdir="/scratch/webmo-13362/378592/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2019 ****************************************** ---------------------------------------------- #N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity ---------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; ----- HNNH3 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.45933 B2 1.02927 B3 1.03629 B4 1.02167 B5 1.03629 A1 101.40549 A2 116.93114 A3 104.44926 A4 116.93114 D1 -63.46543 D2 180. D3 63.46543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4593 estimate D2E/DX2 ! ! R2 R(1,4) 1.0363 estimate D2E/DX2 ! ! R3 R(1,5) 1.0217 estimate D2E/DX2 ! ! R4 R(1,6) 1.0363 estimate D2E/DX2 ! ! R5 R(2,3) 1.0293 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.9311 estimate D2E/DX2 ! ! A2 A(2,1,5) 104.4493 estimate D2E/DX2 ! ! A3 A(2,1,6) 116.9311 estimate D2E/DX2 ! ! A4 A(4,1,5) 105.8237 estimate D2E/DX2 ! ! A5 A(4,1,6) 105.8106 estimate D2E/DX2 ! ! A6 A(5,1,6) 105.8237 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.4055 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -63.4654 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 63.4654 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.459330 3 1 0 1.008942 0.000000 1.662869 4 1 0 0.412742 0.826583 -0.469354 5 1 0 -0.989351 0.000000 -0.254929 6 1 0 0.412742 -0.826583 -0.469354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.459330 0.000000 3 H 1.945019 1.029268 0.000000 4 H 1.036286 2.138555 2.363275 0.000000 5 H 1.021667 1.979267 2.769679 1.641671 0.000000 6 H 1.036286 2.138555 2.363275 1.653166 1.641671 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046949 -0.593586 0.000000 2 7 0 0.046949 0.865744 0.000000 3 1 0 -0.961993 1.069283 0.000000 4 1 0 -0.365793 -1.062940 0.826583 5 1 0 1.036300 -0.848515 0.000000 6 1 0 -0.365793 -1.062940 -0.826583 --------------------------------------------------------------------- Rotational constants (GHZ): 138.3724149 24.1712960 23.1759354 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9857890319 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.51D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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(RPBE1PBE) = -111.647150053 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51080 -14.29406 -1.00625 -0.73122 -0.57190 Alpha occ. eigenvalues -- -0.56010 -0.42920 -0.23462 -0.14246 Alpha virt. eigenvalues -- 0.04465 0.12004 0.12007 0.16674 0.24209 Alpha virt. eigenvalues -- 0.65396 0.67395 0.69411 0.79119 0.83270 Alpha virt. eigenvalues -- 0.85307 0.85888 0.87003 0.91538 1.00041 Alpha virt. eigenvalues -- 1.07914 1.47418 1.47818 1.50210 1.81426 Alpha virt. eigenvalues -- 2.01908 2.13307 2.20949 2.31401 2.42589 Alpha virt. eigenvalues -- 2.43951 2.70597 3.61557 3.85382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.729005 0.080051 -0.031257 0.264641 0.323400 0.264641 2 N 0.080051 7.508208 0.231340 -0.031693 -0.043266 -0.031693 3 H -0.031257 0.231340 0.569301 -0.010481 0.008331 -0.010481 4 H 0.264641 -0.031693 -0.010481 0.508582 -0.026486 -0.055004 5 H 0.323400 -0.043266 0.008331 -0.026486 0.365208 -0.026486 6 H 0.264641 -0.031693 -0.010481 -0.055004 -0.026486 0.508582 Mulliken charges: 1 1 N -0.630481 2 N -0.712947 3 H 0.243247 4 H 0.350441 5 H 0.399299 6 H 0.350441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.469700 2 N -0.469700 Electronic spatial extent (au): = 83.9875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9240 Y= -5.1885 Z= 0.0000 Tot= 5.2701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4065 YY= -13.6247 ZZ= -13.4836 XY= -2.0293 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4318 YY= -0.7865 ZZ= -0.6453 XY= -2.0293 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7438 YYY= -8.0542 ZZZ= 0.0000 XYY= -2.0354 XXY= -2.7789 XXZ= 0.0000 XZZ= -0.8996 YZZ= -4.4500 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6566 YYYY= -64.5103 ZZZZ= -16.6388 XXXY= -1.1930 XXXZ= 0.0000 YYYX= -0.7370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.6141 XXZZ= -6.0647 YYZZ= -13.6267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0135 N-N= 4.098578903190D+01 E-N=-3.428478657489D+02 KE= 1.107467531633D+02 Symmetry A' KE= 1.048402822911D+02 Symmetry A" KE= 5.906470872126D+00 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 -0.001291276 0.000000000 0.014028412 2 7 -0.001276131 0.000000000 -0.008289138 3 1 -0.000025039 0.000000000 -0.000891869 4 1 0.000367000 0.000593503 -0.002350918 5 1 0.001858446 0.000000000 -0.000145568 6 1 0.000367000 -0.000593503 -0.002350918 ------------------------------------------------------------------- Cartesian Forces: Max 0.014028412 RMS 0.003979815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009183682 RMS 0.002686013 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37048 R2 0.00000 0.41838 R3 0.00000 0.00000 0.44073 R4 0.00000 0.00000 0.00000 0.41838 R5 0.00000 0.00000 0.00000 0.00000 0.42892 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.00510 D2 0.00000 0.00000 0.00000 0.00510 D3 0.00000 0.00000 0.00000 0.00000 0.00510 ITU= 0 Eigenvalues --- 0.00510 0.08424 0.10102 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37048 0.41838 0.41838 Eigenvalues --- 0.42892 0.44073 RFO step: Lambda=-3.44589106D-04 EMin= 5.09982720D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00853579 RMS(Int)= 0.00005167 Iteration 2 RMS(Cart)= 0.00004322 RMS(Int)= 0.00002958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002958 ClnCor: largest displacement from symmetrization is 6.06D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75773 -0.00918 0.00000 -0.02477 -0.02477 2.73297 R2 1.95830 0.00168 0.00000 0.00402 0.00402 1.96232 R3 1.93067 -0.00176 0.00000 -0.00400 -0.00400 1.92668 R4 1.95830 0.00168 0.00000 0.00402 0.00402 1.96232 R5 1.94503 -0.00020 0.00000 -0.00046 -0.00046 1.94458 A1 2.04083 0.00175 0.00000 0.01156 0.01151 2.05234 A2 1.82298 0.00000 0.00000 -0.00118 -0.00118 1.82180 A3 2.04083 0.00175 0.00000 0.01156 0.01151 2.05234 A4 1.84697 -0.00103 0.00000 -0.00752 -0.00752 1.83945 A5 1.84674 -0.00192 0.00000 -0.01034 -0.01041 1.83633 A6 1.84697 -0.00103 0.00000 -0.00752 -0.00752 1.83945 A7 1.76986 -0.00170 0.00000 -0.01059 -0.01059 1.75926 D1 -1.10768 -0.00033 0.00000 -0.00393 -0.00397 -1.11165 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.10768 0.00033 0.00000 0.00393 0.00397 1.11165 Item Value Threshold Converged? Maximum Force 0.009184 0.000450 NO RMS Force 0.002686 0.000300 NO Maximum Displacement 0.018133 0.001800 NO RMS Displacement 0.008545 0.001200 NO Predicted change in Energy=-1.725718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002647 0.000000 0.009016 2 7 0 -0.004882 0.000000 1.455221 3 1 0 1.004904 0.000000 1.653274 4 1 0 0.413016 0.825009 -0.469795 5 1 0 -0.983625 0.000000 -0.249358 6 1 0 0.413016 -0.825009 -0.469795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.446225 0.000000 3 H 1.925643 1.029025 0.000000 4 H 1.038414 2.135642 2.353379 0.000000 5 H 1.019553 1.965585 2.752136 1.637021 0.000000 6 H 1.038414 2.135642 2.353379 1.650019 1.637021 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046608 -0.585971 0.000000 2 7 0 0.046608 0.860254 0.000000 3 1 0 -0.964196 1.053047 0.000000 4 1 0 -0.361263 -1.066912 0.825009 5 1 0 1.034211 -0.839206 0.000000 6 1 0 -0.361263 -1.066912 -0.825009 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8103787 24.5232996 23.5004938 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1829753607 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.47D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/378592/Gau-30108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001414 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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(RPBE1PBE) = -111.647377773 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0080 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 -0.002660292 0.000000000 0.008393510 2 7 0.002022044 0.000000000 -0.005779601 3 1 -0.000380692 0.000000000 0.001706471 4 1 0.000671256 0.000925033 -0.001520210 5 1 -0.000323572 0.000000000 -0.001279959 6 1 0.000671256 -0.000925033 -0.001520210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393510 RMS 0.002656807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084720 RMS 0.001617816 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.28D-04 DEPred=-1.73D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D-01 1.0789D-01 Trust test= 1.32D+00 RLast= 3.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23598 R2 0.04523 0.41016 R3 0.00492 0.00878 0.45615 R4 0.04523 -0.00822 0.00878 0.41016 R5 -0.00186 0.00097 0.00059 0.00097 0.42891 A1 0.02314 -0.00909 -0.00280 -0.00909 0.00026 A2 0.02344 0.00102 0.01244 0.00102 0.00077 A3 0.02314 -0.00909 -0.00280 -0.00909 0.00026 A4 -0.02685 0.00590 -0.00369 0.00590 -0.00053 A5 -0.02626 0.00820 0.00002 0.00820 -0.00039 A6 -0.02685 0.00590 -0.00369 0.00590 -0.00053 A7 0.06476 0.00865 0.04310 0.00865 0.00240 D1 0.01203 0.00014 0.00581 0.00014 0.00037 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.01203 -0.00014 -0.00581 -0.00014 -0.00037 A1 A2 A3 A4 A5 A1 0.15626 A2 -0.00570 0.16726 A3 -0.00374 -0.00570 0.15626 A4 0.00521 0.00069 0.00521 0.15604 A5 0.00464 0.00378 0.00464 -0.00496 0.15493 A6 0.00521 0.00069 0.00521 -0.00396 -0.00496 A7 -0.01684 0.02749 -0.01684 -0.00071 0.00991 D1 -0.00285 0.00324 -0.00285 0.00053 0.00197 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00285 -0.00324 0.00285 -0.00053 -0.00197 A6 A7 D1 D2 D3 A6 0.15604 A7 -0.00071 0.26139 D1 0.00053 0.01244 0.00653 D2 0.00000 0.00000 0.00000 0.00510 D3 -0.00053 -0.01244 -0.00143 0.00000 0.00653 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.08397 0.09083 0.10060 0.16000 Eigenvalues --- 0.16000 0.21565 0.30071 0.41838 0.42040 Eigenvalues --- 0.42894 0.47738 RFO step: Lambda=-2.70157483D-04 EMin= 5.09982720D-03 Quartic linear search produced a step of 0.44251. Iteration 1 RMS(Cart)= 0.00960898 RMS(Int)= 0.00013389 Iteration 2 RMS(Cart)= 0.00012500 RMS(Int)= 0.00004893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004893 ClnCor: largest displacement from symmetrization is 2.73D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73297 -0.00408 -0.01096 -0.02430 -0.03526 2.69771 R2 1.96232 0.00170 0.00178 0.00723 0.00901 1.97132 R3 1.92668 0.00064 -0.00177 0.00072 -0.00105 1.92563 R4 1.96232 0.00170 0.00178 0.00723 0.00901 1.97132 R5 1.94458 -0.00004 -0.00020 -0.00029 -0.00049 1.94408 A1 2.05234 0.00055 0.00509 0.00800 0.01301 2.06535 A2 1.82180 0.00132 -0.00052 0.01293 0.01233 1.83413 A3 2.05234 0.00055 0.00509 0.00800 0.01301 2.06535 A4 1.83945 -0.00079 -0.00333 -0.00831 -0.01171 1.82774 A5 1.83633 -0.00108 -0.00461 -0.01497 -0.01965 1.81669 A6 1.83945 -0.00079 -0.00333 -0.00831 -0.01171 1.82774 A7 1.75926 0.00339 -0.00469 0.02701 0.02232 1.78159 D1 -1.11165 0.00025 -0.00176 0.00312 0.00137 -1.11028 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.11165 -0.00025 0.00176 -0.00312 -0.00137 1.11028 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.019695 0.001800 NO RMS Displacement 0.009621 0.001200 NO Predicted change in Energy=-1.629788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001817 0.000000 0.018638 2 7 0 -0.001370 0.000000 1.446199 3 1 0 1.004140 0.000000 1.663696 4 1 0 0.410974 0.822532 -0.475583 5 1 0 -0.981460 0.000000 -0.248805 6 1 0 0.410974 -0.822532 -0.475583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.427564 0.000000 3 H 1.926360 1.028764 0.000000 4 H 1.043179 2.130688 2.367471 0.000000 5 H 1.018999 1.957962 2.756857 1.633052 0.000000 6 H 1.043179 2.130688 2.367471 1.645063 1.633052 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046568 -0.576681 0.000000 2 7 0 0.046568 0.850884 0.000000 3 1 0 -0.959425 1.066135 0.000000 4 1 0 -0.361485 -1.071814 0.822532 5 1 0 1.030440 -0.841928 0.000000 6 1 0 -0.361485 -1.071814 -0.822532 --------------------------------------------------------------------- Rotational constants (GHZ): 139.8288814 24.9209091 23.8767277 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4018543362 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.43D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/378592/Gau-30108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000738 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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(RPBE1PBE) = -111.647538083 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0079 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 0.000603790 0.000000000 0.000713726 2 7 0.000936139 0.000000000 0.000263621 3 1 -0.000714106 0.000000000 -0.000188480 4 1 0.000411498 0.000841001 -0.000132225 5 1 -0.001648819 0.000000000 -0.000524417 6 1 0.000411498 -0.000841001 -0.000132225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648819 RMS 0.000630128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729458 RMS 0.000611230 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-04 DEPred=-1.63D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 5.0454D-01 1.6595D-01 Trust test= 9.84D-01 RLast= 5.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23810 R2 0.06058 0.40482 R3 0.03530 0.00743 0.47098 R4 0.06058 -0.01357 0.00743 0.40482 R5 -0.01480 0.00232 -0.00425 0.00232 0.43029 A1 0.01326 -0.01047 -0.01108 -0.01047 0.00331 A2 0.03310 -0.00222 0.01186 -0.00222 0.00144 A3 0.01326 -0.01047 -0.01108 -0.01047 0.00331 A4 -0.01984 0.00680 0.00202 0.00680 -0.00260 A5 -0.02709 0.01278 0.00822 0.01278 -0.00394 A6 -0.01984 0.00680 0.00202 0.00680 -0.00260 A7 0.06326 0.00630 0.03792 0.00630 0.00431 D1 0.00571 0.00187 0.00551 0.00187 0.00016 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00571 -0.00187 -0.00551 -0.00187 -0.00016 A1 A2 A3 A4 A5 A1 0.16005 A2 -0.00666 0.16523 A3 0.00005 -0.00666 0.16005 A4 0.00257 0.00136 0.00257 0.15786 A5 0.00214 0.00667 0.00214 -0.00319 0.15428 A6 0.00257 0.00136 0.00257 -0.00214 -0.00319 A7 -0.01506 0.02568 -0.01506 -0.00181 0.00985 D1 -0.00202 0.00424 -0.00202 -0.00002 0.00015 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00202 -0.00424 0.00202 0.00002 -0.00015 A6 A7 D1 D2 D3 A6 0.15786 A7 -0.00181 0.26029 D1 -0.00002 0.01325 0.00599 D2 0.00000 0.00000 0.00000 0.00510 D3 0.00002 -0.01325 -0.00089 0.00000 0.00599 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.08287 0.09707 0.09922 0.16000 Eigenvalues --- 0.16090 0.20922 0.28994 0.41838 0.42037 Eigenvalues --- 0.43073 0.50103 RFO step: Lambda=-1.38716610D-05 EMin= 5.09982720D-03 Quartic linear search produced a step of -0.01376. Iteration 1 RMS(Cart)= 0.00213150 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 6.31D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69771 0.00007 0.00049 -0.00156 -0.00107 2.69663 R2 1.97132 0.00089 -0.00012 0.00237 0.00224 1.97357 R3 1.92563 0.00173 0.00001 0.00356 0.00358 1.92921 R4 1.97132 0.00089 -0.00012 0.00237 0.00224 1.97357 R5 1.94408 -0.00073 0.00001 -0.00169 -0.00168 1.94240 A1 2.06535 -0.00036 -0.00018 -0.00162 -0.00180 2.06355 A2 1.83413 0.00026 -0.00017 0.00205 0.00188 1.83601 A3 2.06535 -0.00036 -0.00018 -0.00162 -0.00180 2.06355 A4 1.82774 0.00011 0.00016 0.00049 0.00065 1.82840 A5 1.81669 0.00034 0.00027 0.00070 0.00097 1.81766 A6 1.82774 0.00011 0.00016 0.00049 0.00065 1.82840 A7 1.78159 -0.00007 -0.00031 -0.00085 -0.00115 1.78043 D1 -1.11028 0.00012 -0.00002 0.00121 0.00119 -1.10909 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.11028 -0.00012 0.00002 -0.00121 -0.00119 1.10909 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-6.966022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001325 0.000000 0.019172 2 7 0 -0.000903 0.000000 1.446166 3 1 0 1.004130 0.000000 1.661642 4 1 0 0.411988 0.823779 -0.474230 5 1 0 -0.983454 0.000000 -0.249958 6 1 0 0.411988 -0.823779 -0.474230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.426996 0.000000 3 H 1.924403 1.027873 0.000000 4 H 1.044366 2.130026 2.364570 0.000000 5 H 1.020892 1.960164 2.757663 1.635899 0.000000 6 H 1.044366 2.130026 2.364570 1.647557 1.635899 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046664 -0.576344 0.000000 2 7 0 0.046664 0.850652 0.000000 3 1 0 -0.958705 1.064558 0.000000 4 1 0 -0.363227 -1.070387 0.823779 5 1 0 1.031862 -0.843935 0.000000 6 1 0 -0.363227 -1.070387 -0.823779 --------------------------------------------------------------------- Rotational constants (GHZ): 139.4963951 24.9371516 23.8912562 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3971844178 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.43D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/378592/Gau-30108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000183 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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(RPBE1PBE) = -111.647545254 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0080 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 0.000022339 0.000000000 -0.000080590 2 7 0.000196971 0.000000000 0.000099789 3 1 -0.000073535 0.000000000 0.000133060 4 1 -0.000021543 0.000075561 -0.000018615 5 1 -0.000102690 0.000000000 -0.000115029 6 1 -0.000021543 -0.000075561 -0.000018615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196971 RMS 0.000080166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275727 RMS 0.000107210 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.17D-06 DEPred=-6.97D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-03 DXNew= 5.0454D-01 1.9624D-02 Trust test= 1.03D+00 RLast= 6.54D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24701 R2 0.04644 0.39854 R3 0.01013 -0.00527 0.44547 R4 0.04644 -0.01984 -0.00527 0.39854 R5 -0.00362 0.00682 0.00495 0.00682 0.42711 A1 0.01844 -0.00672 -0.00355 -0.00672 0.00059 A2 0.03081 -0.01246 -0.00727 -0.01246 0.00926 A3 0.01844 -0.00672 -0.00355 -0.00672 0.00059 A4 -0.02294 0.00702 0.00188 0.00702 -0.00294 A5 -0.03074 0.01445 0.01121 0.01445 -0.00522 A6 -0.02294 0.00702 0.00188 0.00702 -0.00294 A7 0.07148 -0.01125 0.00648 -0.01125 0.01825 D1 0.00304 0.00892 0.01842 0.00892 -0.00520 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00304 -0.00892 -0.01842 -0.00892 0.00520 A1 A2 A3 A4 A5 A1 0.15790 A2 -0.00218 0.15923 A3 -0.00210 -0.00218 0.15790 A4 0.00290 -0.00011 0.00290 0.15802 A5 0.00175 0.00541 0.00175 -0.00271 0.15558 A6 0.00290 -0.00011 0.00290 -0.00198 -0.00271 A7 -0.00823 0.02120 -0.00823 -0.00573 0.00622 D1 -0.00456 0.00588 -0.00456 0.00101 0.00234 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00456 -0.00588 0.00456 -0.00101 -0.00234 A6 A7 D1 D2 D3 A6 0.15802 A7 -0.00573 0.26778 D1 0.00101 0.01187 0.00764 D2 0.00000 0.00000 0.00000 0.00510 D3 -0.00101 -0.01187 -0.00254 0.00000 0.00764 ITU= 1 1 1 0 Eigenvalues --- 0.00510 0.08541 0.09678 0.09918 0.15875 Eigenvalues --- 0.16000 0.20730 0.33160 0.40428 0.41838 Eigenvalues --- 0.43151 0.44920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.00160585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02705 -0.02705 Iteration 1 RMS(Cart)= 0.00055952 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.14D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69663 0.00023 -0.00003 0.00062 0.00059 2.69723 R2 1.97357 0.00006 0.00006 0.00007 0.00014 1.97370 R3 1.92921 0.00013 0.00010 0.00020 0.00030 1.92950 R4 1.97357 0.00006 0.00006 0.00007 0.00014 1.97370 R5 1.94240 -0.00004 -0.00005 -0.00010 -0.00015 1.94225 A1 2.06355 -0.00001 -0.00005 0.00002 -0.00003 2.06353 A2 1.83601 0.00009 0.00005 0.00015 0.00020 1.83621 A3 2.06355 -0.00001 -0.00005 0.00002 -0.00003 2.06353 A4 1.82840 -0.00006 0.00002 -0.00042 -0.00041 1.82799 A5 1.81766 0.00005 0.00003 0.00050 0.00053 1.81819 A6 1.82840 -0.00006 0.00002 -0.00042 -0.00041 1.82799 A7 1.78043 0.00028 -0.00003 0.00090 0.00087 1.78131 D1 -1.10909 -0.00002 0.00003 -0.00042 -0.00039 -1.10948 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.10909 0.00002 -0.00003 0.00042 0.00039 1.10948 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.718816D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.427 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.0444 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0209 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.0444 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.0279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2328 -DE/DX = 0.0 ! ! A2 A(2,1,5) 105.1956 -DE/DX = 0.0001 ! ! A3 A(2,1,6) 118.2328 -DE/DX = 0.0 ! ! A4 A(4,1,5) 104.7595 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 104.144 -DE/DX = 0.0 ! ! A6 A(5,1,6) 104.7595 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 102.0114 -DE/DX = 0.0003 ! ! D1 D(4,1,2,3) -63.5462 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 63.5462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001325 0.000000 0.019172 2 7 0 -0.000903 0.000000 1.446166 3 1 0 1.004130 0.000000 1.661642 4 1 0 0.411988 0.823779 -0.474230 5 1 0 -0.983454 0.000000 -0.249958 6 1 0 0.411988 -0.823779 -0.474230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.426996 0.000000 3 H 1.924403 1.027873 0.000000 4 H 1.044366 2.130026 2.364570 0.000000 5 H 1.020892 1.960164 2.757663 1.635899 0.000000 6 H 1.044366 2.130026 2.364570 1.647557 1.635899 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046664 -0.576344 0.000000 2 7 0 0.046664 0.850652 0.000000 3 1 0 -0.958705 1.064558 0.000000 4 1 0 -0.363227 -1.070387 0.823779 5 1 0 1.031862 -0.843935 0.000000 6 1 0 -0.363227 -1.070387 -0.823779 --------------------------------------------------------------------- Rotational constants (GHZ): 139.4963951 24.9371516 23.8912562 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51423 -14.29363 -1.01225 -0.73764 -0.57281 Alpha occ. eigenvalues -- -0.55644 -0.43467 -0.23416 -0.14497 Alpha virt. eigenvalues -- 0.04347 0.11822 0.11890 0.17060 0.25702 Alpha virt. eigenvalues -- 0.65379 0.67708 0.69531 0.78821 0.83050 Alpha virt. eigenvalues -- 0.84947 0.85913 0.86722 0.91666 0.99654 Alpha virt. eigenvalues -- 1.07771 1.47482 1.48490 1.50596 1.80704 Alpha virt. eigenvalues -- 2.05058 2.12246 2.20642 2.33898 2.44563 Alpha virt. eigenvalues -- 2.45267 2.70752 3.62033 3.84920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.705851 0.101106 -0.035773 0.257694 0.324886 0.257694 2 N 0.101106 7.488282 0.240780 -0.035730 -0.047687 -0.035730 3 H -0.035773 0.240780 0.562093 -0.011062 0.009130 -0.011062 4 H 0.257694 -0.035730 -0.011062 0.543205 -0.028966 -0.064516 5 H 0.324886 -0.047687 0.009130 -0.028966 0.373767 -0.028966 6 H 0.257694 -0.035730 -0.011062 -0.064516 -0.028966 0.543205 Mulliken charges: 1 1 N -0.611458 2 N -0.711021 3 H 0.245894 4 H 0.339375 5 H 0.397836 6 H 0.339375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.465127 2 N -0.465127 Electronic spatial extent (au): = 82.8603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9061 Y= -5.0903 Z= 0.0000 Tot= 5.1704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4349 YY= -13.6198 ZZ= -13.5649 XY= -2.0796 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4383 YY= -0.7466 ZZ= -0.6917 XY= -2.0796 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7113 YYY= -7.8918 ZZZ= 0.0000 XYY= -1.9851 XXY= -2.6283 XXZ= 0.0000 XZZ= -0.8242 YZZ= -4.1716 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6554 YYYY= -63.1925 ZZZZ= -16.9442 XXXY= -1.2834 XXXZ= 0.0000 YYYX= -0.8883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4295 XXZZ= -6.1112 YYZZ= -13.5213 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9047 N-N= 4.139718441778D+01 E-N=-3.436472058938D+02 KE= 1.107664227453D+02 Symmetry A' KE= 1.048748496860D+02 Symmetry A" KE= 5.891573059297D+00 B after Tr= -0.000883 0.000000 -0.003735 Rot= 1.000000 0.000000 -0.000274 0.000000 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.4269963 B2=1.02787268 B3=1.04436587 B4=1.02089189 B5=1.04436587 A1=102.01135702 A2=118.2327744 A3=105.19558918 A4=118.2327744 D1=-63.54623136 D2=180. D3=63.54623136 1\1\GINC-COMPUTE-0-6\FOpt\RPBE1PBE\6-31G(d)\H4N2\ZDANOVSKAIA\25-Apr-20 19\0\\#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity\\HNNH3\\0,1\N,0.0 016517828,0.,0.0191456726\N,-0.0005768015,0.,1.4461402297\H,1.00445672 31,0.,1.661616117\H,0.412314165,0.8237787198,-0.4742558845\H,-0.983127 228,0.,-0.2499835791\H,0.412314165,-0.8237787198,-0.4742558845\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-111.6475453\RMSD=8.621e-09\RMSF=8.01 7e-05\Dipole=0.3596199,0.,-2.0021362\Quadrupole=1.0645004,-0.514248,-0 .5502523,0.,1.5486807,0.\PG=CS [SG(H2N2),X(H2)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:05:05 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-13,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378592/Gau-30108.chk" ----- HNNH3 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0013254817,0.,0.0191715611 N,0,-0.0009031027,0.,1.4461661183 H,0,1.004130422,0.,1.6616420055 H,0,0.4119878639,0.8237787198,-0.474229996 H,0,-0.9834535292,0.,-0.2499576906 H,0,0.4119878639,-0.8237787198,-0.474229996 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.427 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0444 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0209 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0444 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2328 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 105.1956 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 118.2328 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 104.7595 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 104.144 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 104.7595 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.0114 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -63.5462 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 63.5462 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001325 0.000000 0.019172 2 7 0 -0.000903 0.000000 1.446166 3 1 0 1.004130 0.000000 1.661642 4 1 0 0.411988 0.823779 -0.474230 5 1 0 -0.983454 0.000000 -0.249958 6 1 0 0.411988 -0.823779 -0.474230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.426996 0.000000 3 H 1.924403 1.027873 0.000000 4 H 1.044366 2.130026 2.364570 0.000000 5 H 1.020892 1.960164 2.757663 1.635899 0.000000 6 H 1.044366 2.130026 2.364570 1.647557 1.635899 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046664 -0.576344 0.000000 2 7 0 0.046664 0.850652 0.000000 3 1 0 -0.958705 1.064558 0.000000 4 1 0 -0.363227 -1.070387 0.823779 5 1 0 1.031862 -0.843935 0.000000 6 1 0 -0.363227 -1.070387 -0.823779 --------------------------------------------------------------------- Rotational constants (GHZ): 139.4963951 24.9371516 23.8912562 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3971844178 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.43D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/378592/Gau-30108.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 (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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(RPBE1PBE) = -111.647545254 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 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=1137655. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.45D-15 5.56D-09 XBig12= 2.05D+01 3.08D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.45D-15 5.56D-09 XBig12= 5.66D-01 2.80D-01. 18 vectors produced by pass 2 Test12= 1.45D-15 5.56D-09 XBig12= 6.85D-03 2.69D-02. 18 vectors produced by pass 3 Test12= 1.45D-15 5.56D-09 XBig12= 1.65D-05 1.21D-03. 18 vectors produced by pass 4 Test12= 1.45D-15 5.56D-09 XBig12= 1.92D-08 3.51D-05. 8 vectors produced by pass 5 Test12= 1.45D-15 5.56D-09 XBig12= 6.35D-12 5.93D-07. 1 vectors produced by pass 6 Test12= 1.45D-15 5.56D-09 XBig12= 2.87D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 99 with 18 vectors. Isotropic polarizability for W= 0.000000 18.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51423 -14.29363 -1.01225 -0.73764 -0.57281 Alpha occ. eigenvalues -- -0.55644 -0.43467 -0.23416 -0.14497 Alpha virt. eigenvalues -- 0.04347 0.11822 0.11890 0.17060 0.25702 Alpha virt. eigenvalues -- 0.65379 0.67708 0.69531 0.78821 0.83050 Alpha virt. eigenvalues -- 0.84947 0.85913 0.86722 0.91666 0.99654 Alpha virt. eigenvalues -- 1.07771 1.47482 1.48490 1.50596 1.80704 Alpha virt. eigenvalues -- 2.05058 2.12246 2.20642 2.33898 2.44563 Alpha virt. eigenvalues -- 2.45267 2.70752 3.62033 3.84920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.705851 0.101106 -0.035773 0.257694 0.324886 0.257694 2 N 0.101106 7.488282 0.240780 -0.035730 -0.047687 -0.035730 3 H -0.035773 0.240780 0.562093 -0.011062 0.009130 -0.011062 4 H 0.257694 -0.035730 -0.011062 0.543205 -0.028966 -0.064516 5 H 0.324886 -0.047687 0.009130 -0.028966 0.373767 -0.028966 6 H 0.257694 -0.035730 -0.011062 -0.064516 -0.028966 0.543205 Mulliken charges: 1 1 N -0.611458 2 N -0.711021 3 H 0.245894 4 H 0.339375 5 H 0.397836 6 H 0.339375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.465127 2 N -0.465127 APT charges: 1 1 N 0.379327 2 N -0.508645 3 H 0.048946 4 H -0.052091 5 H 0.184555 6 H -0.052091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.459699 2 N -0.459699 Electronic spatial extent (au): = 82.8603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9061 Y= -5.0903 Z= 0.0000 Tot= 5.1704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4349 YY= -13.6198 ZZ= -13.5649 XY= -2.0796 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4383 YY= -0.7466 ZZ= -0.6917 XY= -2.0796 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7113 YYY= -7.8918 ZZZ= 0.0000 XYY= -1.9851 XXY= -2.6283 XXZ= 0.0000 XZZ= -0.8242 YZZ= -4.1716 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6554 YYYY= -63.1925 ZZZZ= -16.9442 XXXY= -1.2834 XXXZ= 0.0000 YYYX= -0.8883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4295 XXZZ= -6.1112 YYZZ= -13.5213 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9047 N-N= 4.139718441778D+01 E-N=-3.436472060976D+02 KE= 1.107664228296D+02 Symmetry A' KE= 1.048748497417D+02 Symmetry A" KE= 5.891573087877D+00 Exact polarizability: 16.028 -0.208 25.077 0.000 0.000 13.428 Approx polarizability: 20.231 0.907 33.258 0.000 0.000 15.967 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 --- -25.0503 -7.6102 -0.0002 0.0007 0.0013 13.7825 Low frequencies --- 472.6678 851.9079 1073.2293 Diagonal vibrational polarizability: 0.8941004 4.1786228 17.6595535 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 472.6650 851.9077 1073.2291 Red. masses -- 1.0657 11.5129 1.1146 Frc consts -- 0.1403 4.9229 0.7564 IR Inten -- 132.9579 53.7377 69.5967 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.61 0.00 -0.08 -0.02 0.00 2 7 0.00 0.00 0.07 -0.02 -0.66 0.00 0.03 -0.02 0.00 3 1 0.00 0.00 -0.85 0.20 0.04 0.00 0.13 0.44 0.00 4 1 0.26 -0.06 0.12 -0.02 0.23 -0.01 0.28 -0.31 0.03 5 1 0.00 0.00 -0.33 -0.06 0.21 0.00 0.09 0.65 0.00 6 1 -0.26 0.06 0.12 -0.02 0.23 0.01 0.28 -0.31 -0.03 4 5 6 A" A' A' Frequencies -- 1104.4457 1527.5661 1561.6173 Red. masses -- 1.2256 1.2013 1.1227 Frc consts -- 0.8808 1.6516 1.6131 IR Inten -- 58.1515 16.4054 7.3298 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.09 -0.02 0.00 -0.03 0.08 0.00 2 7 0.00 0.00 -0.07 -0.08 -0.02 0.00 0.01 0.04 0.00 3 1 0.00 0.00 0.02 0.14 0.90 0.00 -0.02 -0.09 0.00 4 1 0.00 -0.66 -0.21 -0.13 -0.01 -0.09 0.22 -0.50 -0.14 5 1 0.00 0.00 -0.16 0.01 -0.33 0.00 -0.17 -0.56 0.00 6 1 0.00 0.66 -0.21 -0.13 -0.01 0.09 0.22 -0.50 0.14 7 8 9 A" A' A" Frequencies -- 1670.6499 1724.2618 3022.1149 Red. masses -- 1.0661 1.0422 1.0961 Frc consts -- 1.7531 1.8256 5.8985 IR Inten -- 6.6610 31.2665 100.7623 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.07 -0.05 -0.02 0.00 0.00 0.00 0.08 2 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.02 0.12 0.00 0.00 0.00 -0.02 4 1 0.40 -0.20 0.10 0.46 0.28 0.37 0.32 0.27 -0.56 5 1 0.00 0.00 0.76 -0.11 -0.33 0.00 0.00 0.00 0.05 6 1 -0.40 0.20 0.10 0.46 0.28 -0.37 -0.32 -0.27 -0.56 10 11 12 A' A' A' Frequencies -- 3104.5027 3389.7002 3521.3848 Red. masses -- 1.0344 1.0742 1.0764 Frc consts -- 5.8739 7.2722 7.8639 IR Inten -- 254.4481 66.5711 15.9165 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.03 0.00 -0.01 0.00 0.00 -0.07 0.01 0.00 2 7 0.00 0.01 0.00 0.07 -0.02 0.00 -0.01 0.00 0.00 3 1 0.01 -0.01 0.00 -0.97 0.23 0.00 0.10 -0.02 0.00 4 1 -0.27 -0.27 0.59 0.00 0.00 0.00 0.01 0.02 -0.04 5 1 0.09 0.00 0.00 0.10 -0.02 0.00 0.96 -0.23 0.00 6 1 -0.27 -0.27 -0.59 0.00 0.00 0.00 0.01 0.02 0.04 ------------------- - 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 -- 12.937547 72.371586 75.539820 X -0.059099 0.998252 0.000000 Y 0.998252 0.059099 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.69476 1.19679 1.14660 Rotational constants (GHZ): 139.49640 24.93715 23.89126 Zero-point vibrational energy 137714.4 (Joules/Mol) 32.91452 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 680.06 1225.70 1544.14 1589.05 2197.82 (Kelvin) 2246.82 2403.69 2480.83 4348.14 4466.68 4877.02 5066.48 Zero-point correction= 0.052453 (Hartree/Particle) Thermal correction to Energy= 0.055660 Thermal correction to Enthalpy= 0.056604 Thermal correction to Gibbs Free Energy= 0.029862 Sum of electronic and zero-point Energies= -111.595093 Sum of electronic and thermal Energies= -111.591886 Sum of electronic and thermal Enthalpies= -111.590941 Sum of electronic and thermal Free Energies= -111.617683 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.927 8.624 56.283 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 18.898 Vibrational 33.150 2.662 1.060 Vibration 1 0.830 1.311 0.730 Q Log10(Q) Ln(Q) Total Bot 0.183825D-13 -13.735595 -31.627377 Total V=0 0.245975D+11 10.390890 23.925909 Vib (Bot) 0.856679D-24 -24.067182 -55.416734 Vib (Bot) 1 0.356056D+00 -0.448482 -1.032668 Vib (V=0) 0.114631D+01 0.059304 0.136552 Vib (V=0) 1 0.111382D+01 0.046815 0.107796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.301054D+04 3.478644 8.009875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022336 0.000000000 -0.000080590 2 7 0.000196972 0.000000000 0.000099771 3 1 -0.000073532 0.000000000 0.000133064 4 1 -0.000021545 0.000075558 -0.000018610 5 1 -0.000102687 0.000000000 -0.000115026 6 1 -0.000021545 -0.000075558 -0.000018610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196972 RMS 0.000080164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275733 RMS 0.000107208 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26066 R2 0.04309 0.33403 R3 0.01478 0.00304 0.44187 R4 0.04309 0.01894 0.00304 0.33403 R5 -0.00918 0.00143 -0.00261 0.00143 0.40952 A1 0.01665 -0.02908 -0.00280 0.00377 -0.00094 A2 0.03502 -0.00226 -0.00900 -0.00226 0.00426 A3 0.01665 0.00377 -0.00280 -0.02908 -0.00094 A4 -0.02548 0.01789 0.01056 -0.00596 -0.00113 A5 -0.02660 0.01909 -0.00278 0.01909 -0.00019 A6 -0.02548 -0.00596 0.01056 0.01789 -0.00113 A7 0.08182 -0.00477 0.00863 -0.00477 0.02268 D1 0.00286 0.00384 0.00520 -0.00643 0.00116 D2 0.00000 -0.00064 0.00000 0.00064 0.00000 D3 -0.00286 0.00643 -0.00520 -0.00384 -0.00116 A1 A2 A3 A4 A5 A1 0.11034 A2 -0.02180 0.11094 A3 -0.02937 -0.02180 0.11034 A4 -0.02915 -0.03776 0.00178 0.07702 A5 -0.04263 0.00308 -0.04263 0.00157 0.08438 A6 0.00178 -0.03776 -0.02915 0.00028 0.00157 A7 -0.00747 0.02734 -0.00747 -0.00841 0.00371 D1 -0.00392 0.02112 -0.01669 0.02671 -0.02007 D2 -0.01383 0.00000 0.01383 -0.02675 0.00000 D3 0.01669 -0.02112 0.00392 -0.00037 0.02007 A6 A7 D1 D2 D3 A6 0.07702 A7 -0.00841 0.27281 D1 0.00037 0.00515 0.03589 D2 0.02675 0.00000 -0.01133 0.03054 D3 -0.02671 -0.00515 -0.01779 -0.01133 0.03589 ITU= 0 Eigenvalues --- 0.00693 0.09900 0.10319 0.10432 0.14405 Eigenvalues --- 0.14885 0.20316 0.32487 0.33556 0.39365 Eigenvalues --- 0.41464 0.44706 Angle between quadratic step and forces= 24.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049956 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.77D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69663 0.00023 0.00000 0.00053 0.00053 2.69716 R2 1.97357 0.00006 0.00000 0.00010 0.00010 1.97366 R3 1.92921 0.00013 0.00000 0.00029 0.00029 1.92950 R4 1.97357 0.00006 0.00000 0.00010 0.00010 1.97366 R5 1.94240 -0.00004 0.00000 -0.00013 -0.00013 1.94226 A1 2.06355 -0.00001 0.00000 -0.00006 -0.00006 2.06349 A2 1.83601 0.00009 0.00000 0.00027 0.00027 1.83628 A3 2.06355 -0.00001 0.00000 -0.00006 -0.00006 2.06349 A4 1.82840 -0.00006 0.00000 -0.00036 -0.00036 1.82804 A5 1.81766 0.00005 0.00000 0.00045 0.00045 1.81810 A6 1.82840 -0.00006 0.00000 -0.00036 -0.00036 1.82804 A7 1.78043 0.00028 0.00000 0.00081 0.00081 1.78124 D1 -1.10909 -0.00002 0.00000 -0.00029 -0.00029 -1.10938 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.10909 0.00002 0.00000 0.00029 0.00029 1.10938 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.494963D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.427 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.0444 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0209 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.0444 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.0279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2328 -DE/DX = 0.0 ! ! A2 A(2,1,5) 105.1956 -DE/DX = 0.0001 ! ! A3 A(2,1,6) 118.2328 -DE/DX = 0.0 ! ! A4 A(4,1,5) 104.7595 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 104.144 -DE/DX = 0.0 ! ! A6 A(5,1,6) 104.7595 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 102.0114 -DE/DX = 0.0003 ! ! D1 D(4,1,2,3) -63.5462 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 63.5462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RPBE1PBE\6-31G(d)\H4N2\ZDANOVSKAIA\25-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d ) Freq\\HNNH3\\0,1\N,0.0013254817,0.,0.0191715611\N,-0.0009031027,0.,1 .4461661183\H,1.004130422,0.,1.6616420055\H,0.4119878639,0.8237787198, -0.474229996\H,-0.9834535292,0.,-0.2499576906\H,0.4119878639,-0.823778 7198,-0.474229996\\Version=EM64L-G09RevD.01\State=1-A'\HF=-111.6475453 \RMSD=1.911e-09\RMSF=8.016e-05\ZeroPoint=0.0524526\Thermal=0.0556597\D ipole=0.3596199,0.,-2.0021363\DipoleDeriv=-0.038204,0.,-0.0946438,0.,0 .4110376,0.,-0.1694796,0.,0.7651467,-0.1807706,0.,-0.063691,0.,-0.7775 976,0.,0.0463255,0.,-0.5675677,-0.2729522,0.,-0.1228401,0.,0.303578,0. ,0.0312031,0.,0.1162121,0.1593641,-0.0935446,0.1518927,-0.0630587,-0.0 745238,0.2432454,0.0747944,0.2821462,-0.2411141,0.1731987,0.,-0.022610 5,0.,0.2120296,0.,-0.0576378,0.,0.168437,0.1593641,0.0935446,0.1518927 ,0.0630587,-0.0745238,-0.2432454,0.0747944,-0.2821462,-0.2411141\Polar =16.0272688,0.,13.4284389,0.1940062,0.,25.0777134\PG=CS [SG(H2N2),X(H2 )]\NImag=0\\0.73373232,0.,0.59529012,0.04793309,0.,0.36616051,-0.10661 488,0.,-0.04694982,0.47832137,0.,-0.06813627,0.,0.,0.04270882,-0.00049 713,0.,-0.10913410,0.07594086,0.,0.27404579,-0.00384695,0.,0.01974346, -0.39185286,0.,-0.09759354,0.38983439,0.,-0.00807833,0.,0.,-0.00676743 ,0.,0.,0.00597109,-0.05653223,0.,-0.03329220,-0.01950675,0.,-0.0526492 2,0.07980922,0.,0.09201785,-0.11157835,-0.08067174,0.02754048,0.007998 31,0.00349462,0.01332747,0.00114018,0.00379388,-0.00141398,0.10848739, -0.08568186,-0.22796368,0.05697225,0.00354449,0.01586394,0.02458659,0. 00122689,0.00323196,-0.00049875,0.09425910,0.24751663,0.04479483,0.079 72850,-0.08187243,0.01441601,0.02072939,-0.04350685,-0.00106934,-0.002 18728,0.00243653,-0.04780536,-0.08575530,0.10352293,-0.40011379,0.,-0. 07580768,0.00414974,0.,-0.00450513,0.00358507,0.,-0.00094227,-0.014502 97,0.00054084,-0.00231053,0.42138491,0.,-0.06314816,0.,0.,0.00046701,0 .,0.,0.00241075,0.,-0.03476530,-0.00011339,-0.00703009,0.,0.06049718,- 0.08049339,0.,-0.05998935,-0.03831631,0.,-0.02524877,0.00017954,0.,-0. 01094950,0.01637701,-0.00079000,0.00430176,0.08587614,0.,0.08758408,-0 .11157835,0.08067174,0.02754048,0.00799831,-0.00349462,0.01332747,0.00 114018,-0.00379388,-0.00141398,0.00845545,-0.01388945,-0.00802562,-0.0 1450297,0.03476530,0.01637701,0.10848739,0.08568186,-0.22796368,-0.056 97225,-0.00354449,0.01586394,-0.02458659,-0.00122689,0.00323196,0.0004 9875,0.01388945,-0.03853545,-0.00548521,-0.00054084,-0.00011339,0.0007 9000,-0.09425910,0.24751663,0.04479483,-0.07972850,-0.08187243,0.01441 601,-0.02072939,-0.04350685,-0.00106934,0.00218728,0.00243653,-0.00802 562,0.00548521,0.01511805,-0.00231053,0.00703009,0.00430176,-0.0478053 6,0.08575530,0.10352293\\-0.00002234,0.,0.00008059,-0.00019697,0.,-0.0 0009977,0.00007353,0.,-0.00013306,0.00002154,-0.00007556,0.00001861,0. 00010269,0.,0.00011503,0.00002154,0.00007556,0.00001861\\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:05:12 2019.