Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110078/Gau-7186.inp" -scrdir="/scratch/webmo-13362/110078/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7187. 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 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/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=-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//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=-5/1,2,3; 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; ----------- H2N(-1) opt ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 Variables: B1 1.07 B2 1.07 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 Stoichiometry H2N(1-) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.137281 2 1 0 0.000000 0.873651 -0.480484 3 1 0 0.000000 -0.873651 -0.480484 --------------------------------------------------------------------- Rotational constants (GHZ): 751.5541777 328.4927288 228.5827414 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.2266677163 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 5.64D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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) = -55.8358736591 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -13.91334 -0.40185 -0.07979 0.09267 0.16421 Alpha virt. eigenvalues -- 0.37383 0.45361 1.05082 1.06919 1.07677 Alpha virt. eigenvalues -- 1.13417 1.23103 1.34615 2.11191 2.11262 Alpha virt. eigenvalues -- 2.14502 2.49983 2.71318 3.91591 Condensed to atoms (all electrons): 1 2 3 1 N 7.813070 0.149227 0.149227 2 H 0.149227 0.825358 -0.030347 3 H 0.149227 -0.030347 0.825358 Mulliken charges: 1 1 N -1.111524 2 H 0.055762 3 H 0.055762 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.000000 Electronic spatial extent (au): = 29.2191 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4303 Tot= 1.4303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5985 YY= -8.5339 ZZ= -9.9846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8928 YY= 1.1718 ZZ= -0.2790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5660 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3743 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7524 YYYY= -17.1110 ZZZZ= -13.6574 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6811 XXZZ= -4.1002 YYZZ= -5.0972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.226667716261D+00 E-N=-1.487706626966D+02 KE= 5.550522198413D+01 Symmetry A1 KE= 5.035946536601D+01 Symmetry A2 KE= 6.041447496711D-35 Symmetry B1 KE= 2.928915214261D+00 Symmetry B2 KE= 2.216841403855D+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 -0.010188532 0.000000000 -0.007204380 2 1 0.019617866 0.000000000 -0.016937282 3 1 -0.009429334 0.000000000 0.024141663 ------------------------------------------------------------------- Cartesian Forces: Max 0.024141663 RMS 0.012906388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039667462 RMS 0.026753508 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 R1 0.37230 R2 0.00000 0.37230 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.37230 0.37230 RFO step: Lambda=-1.07151222D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14086104 RMS(Int)= 0.01871025 Iteration 2 RMS(Cart)= 0.02288897 RMS(Int)= 0.00019104 Iteration 3 RMS(Cart)= 0.00012653 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.37D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.01694 0.00000 -0.04422 -0.04422 1.97779 R2 2.02201 -0.01694 0.00000 -0.04422 -0.04422 1.97779 A1 1.91063 -0.03967 0.00000 -0.23236 -0.23236 1.67827 Item Value Threshold Converged? Maximum Force 0.039667 0.000450 NO RMS Force 0.026754 0.000300 NO Maximum Displacement 0.176075 0.001800 NO RMS Displacement 0.163444 0.001200 NO Predicted change in Energy=-5.667773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044349 0.000000 -0.031359 2 1 0 0.076972 0.000000 1.008184 3 1 0 0.976183 0.000000 -0.263492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.046599 0.000000 3 H 1.046599 1.557479 0.000000 Stoichiometry H2N(1-) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.155386 2 1 0 0.000000 0.778739 -0.543853 3 1 0 0.000000 -0.778739 -0.543853 --------------------------------------------------------------------- Rotational constants (GHZ): 586.6179034 413.4450218 242.5189913 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.4183869648 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 5.18D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110078/Gau-7187.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) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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) = -55.8407603127 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0045 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 -0.001557469 0.000000000 -0.001101297 2 1 -0.001681590 0.000000000 0.004030073 3 1 0.003239059 0.000000000 -0.002928776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030073 RMS 0.002154505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004227353 RMS 0.003952716 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.89D-03 DEPred=-5.67D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2189D-01 Trust test= 8.62D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.38121 R2 0.00891 0.38121 A1 0.01504 0.01504 0.18319 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18102 0.37230 0.39229 RFO step: Lambda=-1.67601055D-05 EMin= 1.81023124D-01 Quartic linear search produced a step of -0.10097. Iteration 1 RMS(Cart)= 0.01627605 RMS(Int)= 0.00009030 Iteration 2 RMS(Cart)= 0.00005996 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.23D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97779 0.00381 0.00446 0.00435 0.00881 1.98660 R2 1.97779 0.00381 0.00446 0.00435 0.00881 1.98660 A1 1.67827 0.00423 0.02346 -0.00411 0.01935 1.69762 Item Value Threshold Converged? Maximum Force 0.004227 0.000450 NO RMS Force 0.003953 0.000300 NO Maximum Displacement 0.017414 0.001800 NO RMS Displacement 0.016281 0.001200 NO Predicted change in Energy=-7.919638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041907 0.000000 -0.029633 2 1 0 0.069845 0.000000 1.015673 3 1 0 0.980867 0.000000 -0.272707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.051262 0.000000 3 H 1.051262 1.577936 0.000000 Stoichiometry H2N(1-) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.154389 2 1 0 0.000000 0.788968 -0.540363 3 1 0 0.000000 -0.788968 -0.540363 --------------------------------------------------------------------- Rotational constants (GHZ): 594.2184403 402.7941507 240.0648840 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.3825857569 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 5.24D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110078/Gau-7187.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) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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) = -55.8408356121 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0048 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 -0.000269977 0.000000000 -0.000190903 2 1 0.000058607 0.000000000 0.000203472 3 1 0.000211371 0.000000000 -0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269977 RMS 0.000148699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208549 RMS 0.000175390 Search for a local minimum. Step number 3 out of a maximum of 20 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= -7.53D-05 DEPred=-7.92D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.9051D-02 Trust test= 9.51D-01 RLast= 2.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.36922 R2 -0.00308 0.36922 A1 0.01929 0.01929 0.20464 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20016 0.37063 0.37230 RFO step: Lambda=-2.46167569D-07 EMin= 2.00159585D-01 Quartic linear search produced a step of 0.01564. Iteration 1 RMS(Cart)= 0.00036714 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98660 0.00021 0.00014 0.00046 0.00060 1.98719 R2 1.98660 0.00021 0.00014 0.00046 0.00060 1.98719 A1 1.69762 -0.00007 0.00030 -0.00077 -0.00046 1.69716 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.409470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0513 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0513 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 97.2667 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041907 0.000000 -0.029633 2 1 0 0.069845 0.000000 1.015673 3 1 0 0.980867 0.000000 -0.272707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.051262 0.000000 3 H 1.051262 1.577936 0.000000 Stoichiometry H2N(1-) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.154389 2 1 0 0.000000 0.788968 -0.540363 3 1 0 0.000000 -0.788968 -0.540363 --------------------------------------------------------------------- Rotational constants (GHZ): 594.2184403 402.7941507 240.0648840 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -13.91054 -0.41417 -0.06185 0.07335 0.16331 Alpha virt. eigenvalues -- 0.37913 0.45851 1.00985 1.06943 1.07623 Alpha virt. eigenvalues -- 1.21238 1.23658 1.37897 2.08429 2.11833 Alpha virt. eigenvalues -- 2.13477 2.51190 2.73858 3.91659 Condensed to atoms (all electrons): 1 2 3 1 N 7.810623 0.151312 0.151312 2 H 0.151312 0.846888 -0.054824 3 H 0.151312 -0.054824 0.846888 Mulliken charges: 1 1 N -1.113247 2 H 0.056624 3 H 0.056624 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.000000 Electronic spatial extent (au): = 28.7928 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5477 Tot= 1.5477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5642 YY= -8.7848 ZZ= -9.7922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8505 YY= 0.9289 ZZ= -0.0785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6671 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4410 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7046 YYYY= -15.9195 ZZZZ= -14.2356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4383 XXZZ= -4.2048 YYZZ= -4.9825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.382585756925D+00 E-N=-1.491313556854D+02 KE= 5.557680567518D+01 Symmetry A1 KE= 5.037896016624D+01 Symmetry A2 KE= 4.801005076601D-35 Symmetry B1 KE= 2.928512322144D+00 Symmetry B2 KE= 2.269333186801D+00 B after Tr= 0.052795 0.000000 0.037332 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 Variables: B1=1.05126209 B2=1.05126209 A1=97.26674238 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\H2N1(1-)\BESSELMAN\22-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2N(-1) opt\\-1,1 \N,-0.0419069036,0.,-0.0296326557\H,0.0698453367,0.,1.0156727612\H,0.9 808672414,0.,-0.2727067721\\Version=EM64L-G09RevD.01\State=1-A1\HF=-55 .8408356\RMSD=7.091e-09\RMSF=1.487e-04\Dipole=0.4971747,0.,0.3515556\Q uadrupole=0.1913246,-0.6323057,0.4409811,0.,-0.3530676,0.\PG=C02V [C2( N1),SGV(H2)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 39.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:15:39 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,116=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-13362/110078/Gau-7187.chk" ----------- H2N(-1) opt ----------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0419069036,0.,-0.0296326557 H,0,0.0698453367,0.,1.0156727612 H,0,0.9808672414,0.,-0.2727067721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0513 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0513 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 97.2667 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 -0.041907 0.000000 -0.029633 2 1 0 0.069845 0.000000 1.015673 3 1 0 0.980867 0.000000 -0.272707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.051262 0.000000 3 H 1.051262 1.577936 0.000000 Stoichiometry H2N(1-) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.154389 2 1 0 0.000000 0.788968 -0.540363 3 1 0 0.000000 -0.788968 -0.540363 --------------------------------------------------------------------- Rotational constants (GHZ): 594.2184403 402.7941507 240.0648840 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.3825857569 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 5.24D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110078/Gau-7187.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) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -55.8408356121 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=877750. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 9.90D+00 2.63D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 1.45D+00 6.78D-01. 9 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 1.91D-02 6.08D-02. 9 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 1.56D-05 2.10D-03. 8 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 7.28D-09 4.13D-05. 3 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 8.72D-12 1.84D-06. 1 vectors produced by pass 6 Test12= 7.78D-16 1.11D-08 XBig12= 9.56D-16 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.03D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 10.30 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) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -13.91054 -0.41417 -0.06185 0.07335 0.16331 Alpha virt. eigenvalues -- 0.37913 0.45851 1.00985 1.06943 1.07623 Alpha virt. eigenvalues -- 1.21238 1.23658 1.37897 2.08429 2.11833 Alpha virt. eigenvalues -- 2.13477 2.51190 2.73858 3.91659 Condensed to atoms (all electrons): 1 2 3 1 N 7.810623 0.151312 0.151312 2 H 0.151312 0.846888 -0.054824 3 H 0.151312 -0.054824 0.846888 Mulliken charges: 1 1 N -1.113247 2 H 0.056624 3 H 0.056624 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.000000 APT charges: 1 1 N -0.631846 2 H -0.184077 3 H -0.184077 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -1.000000 Electronic spatial extent (au): = 28.7928 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5477 Tot= 1.5477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5642 YY= -8.7848 ZZ= -9.7922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8505 YY= 0.9289 ZZ= -0.0785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6671 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4410 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7046 YYYY= -15.9195 ZZZZ= -14.2356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4383 XXZZ= -4.2048 YYZZ= -4.9825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.382585756925D+00 E-N=-1.491313556854D+02 KE= 5.557680567518D+01 Symmetry A1 KE= 5.037896016624D+01 Symmetry A2 KE= 4.024821483032D-35 Symmetry B1 KE= 2.928512322144D+00 Symmetry B2 KE= 2.269333186801D+00 Exact polarizability: 4.214 0.000 14.727 0.000 0.000 11.970 Approx polarizability: 4.355 0.000 18.110 0.000 0.000 15.553 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 --- -56.3831 -54.0305 -52.2659 -0.0019 -0.0016 -0.0014 Low frequencies --- 1629.7528 3036.5659 3096.5470 Diagonal vibrational polarizability: 0.0000000 1.4039844 0.9604747 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 A1 A1 B2 Frequencies -- 1629.7528 3036.5659 3096.5470 Red. masses -- 1.0889 1.0523 1.0832 Frc consts -- 1.7041 5.7170 6.1196 IR Inten -- 2.1568 321.6054 500.2471 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.08 0.00 2 1 0.00 -0.44 -0.55 0.00 0.58 -0.41 0.00 -0.53 0.47 3 1 0.00 0.44 -0.55 0.00 -0.58 -0.41 0.00 -0.53 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 16.01872 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3.03717 4.48055 7.51772 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 28.51795 19.33105 11.52128 Rotational constants (GHZ): 594.21844 402.79415 240.06488 Zero-point vibrational energy 46432.2 (Joules/Mol) 11.09757 (Kcal/Mol) Vibrational temperatures: 2344.85 4368.94 4455.23 (Kelvin) Zero-point correction= 0.017685 (Hartree/Particle) Thermal correction to Energy= 0.020521 Thermal correction to Enthalpy= 0.021465 Thermal correction to Gibbs Free Energy= -0.000054 Sum of electronic and zero-point Energies= -55.823151 Sum of electronic and thermal Energies= -55.820315 Sum of electronic and thermal Enthalpies= -55.819371 Sum of electronic and thermal Free Energies= -55.840889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.877 6.009 45.290 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.259 Rotational 0.889 2.981 11.024 Vibrational 11.099 0.048 0.007 Q Log10(Q) Ln(Q) Total Bot 0.105866D+01 0.024756 0.057003 Total V=0 0.144319D+09 8.159324 18.787538 Vib (Bot) 0.733836D-08 -8.134401 -18.730150 Vib (V=0) 0.100038D+01 0.000167 0.000385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.251998D+07 6.401397 14.739762 Rotational 0.572479D+02 1.757760 4.047392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000269977 0.000000000 -0.000190903 2 1 0.000058607 0.000000000 0.000203472 3 1 0.000211370 0.000000000 -0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269977 RMS 0.000148699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208549 RMS 0.000175390 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 A1 R1 0.33509 R2 -0.00318 0.33509 A1 0.03178 0.03178 0.19144 ITU= 0 Eigenvalues --- 0.17829 0.33827 0.34506 Angle between quadratic step and forces= 18.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043799 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98660 0.00021 0.00000 0.00069 0.00069 1.98728 R2 1.98660 0.00021 0.00000 0.00069 0.00069 1.98728 A1 1.69762 -0.00007 0.00000 -0.00061 -0.00061 1.69702 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.653184D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0513 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0513 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 97.2667 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\H2N1(1-)\BESSELMAN\22-Apr-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\H2N(-1) opt\\-1,1\N,-0.0419069036,0.,-0.0296326557\H,0.06984533 67,0.,1.0156727612\H,0.9808672414,0.,-0.2727067721\\Version=EM64L-G09R evD.01\State=1-A1\HF=-55.8408356\RMSD=0.000e+00\RMSF=1.487e-04\ZeroPoi nt=0.0176851\Thermal=0.0205205\Dipole=0.4971747,0.,0.3515556\DipoleDer iv=-0.3398069,0.,-0.0362745,0.,-1.2415726,0.,-0.0362745,0.,-0.314157,0 .0117348,0.,-0.1597663,0.,0.1207863,0.,-0.0456705,0.,-0.6847529,-0.671 9279,0.,0.1960408,0.,0.1207863,0.,0.081945,0.,-0.0010901\Polar=12.8889 62,0.,4.2136898,-1.2995365,0.,13.8078731\PG=C02V [C2(N1),SGV(H2)]\NIma g=0\\0.35074403,0.,-0.00021198,-0.02132783,0.,0.36582509,-0.04321295,0 .,-0.06372393,0.04826969,0.,0.00010599,0.,0.,-0.00010867,-0.00839881,0 .,-0.31507161,0.01469911,0.,0.33523375,-0.30753108,0.,0.08505176,-0.00 505674,0.,-0.00630030,0.31258782,0.,0.00010599,0.,0.,0.00000267,0.,0., -0.00010867,0.02972664,0.,-0.05075348,0.04902482,0.,-0.02016214,-0.078 75146,0.,0.07091562\\0.00026998,0.,0.00019090,-0.00005861,0.,-0.000203 47,-0.00021137,0.,0.00001257\\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 25.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:15:41 2017.