Entering Link 1 = C:\G09W\l1.exe PID= 5168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_OP_ H_ja2209.chk --------------------------------------- # opt b3lyp/6-31+g(d) 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=11,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.10146 N 0. 0. -1.13055 H 0. -0.93667 -1.48075 N 0. 0. 1.33346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.232 estimate D2E/DX2 ! ! R2 R(1,4) 1.232 estimate D2E/DX2 ! ! R3 R(2,3) 1.0 estimate D2E/DX2 ! ! A1 A(1,2,3) 110.5 estimate D2E/DX2 ! ! A2 L(2,1,4,3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,4,3,-2) 180.0 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 0.101455 2 7 0 0.000000 0.000000 -1.130545 3 1 0 0.000000 -0.936672 -1.480752 4 7 0 0.000000 0.000000 1.333455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 H 1.838678 1.000000 0.000000 4 N 1.232000 2.464000 2.965994 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.042576 0.071919 0.000000 2 7 0 0.042576 -1.160081 0.000000 3 1 0 -0.894096 -1.510289 0.000000 4 7 0 0.042576 1.303919 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 619.8516264 11.2255444 11.0258654 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.5848183431 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=2502449. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.772934140 A.U. after 15 cycles Convg = 0.1733D-08 -V/T = 2.0115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.54062 -14.44139 -14.41531 -1.13080 -0.97507 Alpha occ. eigenvalues -- -0.65761 -0.50744 -0.50503 -0.47055 -0.33425 Alpha occ. eigenvalues -- -0.28938 Alpha virt. eigenvalues -- -0.07628 -0.03598 0.00808 0.06603 0.08568 Alpha virt. eigenvalues -- 0.09365 0.10284 0.13195 0.14367 0.18196 Alpha virt. eigenvalues -- 0.19065 0.20593 0.21399 0.23291 0.30874 Alpha virt. eigenvalues -- 0.34614 0.60059 0.80190 0.82068 0.82453 Alpha virt. eigenvalues -- 0.87079 0.87329 0.87700 0.89965 0.93329 Alpha virt. eigenvalues -- 0.94627 1.00934 1.18408 1.34456 1.36894 Alpha virt. eigenvalues -- 1.39659 1.41736 1.46768 1.52810 1.66029 Alpha virt. eigenvalues -- 1.83273 1.93231 1.99451 2.02086 2.31834 Alpha virt. eigenvalues -- 2.42117 2.70240 2.80004 2.80560 3.12313 Alpha virt. eigenvalues -- 3.64315 3.78523 4.20616 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.037544 -0.327921 0.075392 0.202035 2 N -0.327921 9.421037 0.109856 -1.330930 3 H 0.075392 0.109856 0.391336 0.030773 4 N 0.202035 -1.330930 0.030773 8.631673 Mulliken atomic charges: 1 1 N 1.012950 2 N -0.872041 3 H 0.392643 4 N -0.533552 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.012950 2 N -0.479398 4 N -0.533552 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 126.6562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7378 Y= -1.2551 Z= 0.0000 Tot= 2.1437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5384 YY= -19.5886 ZZ= -17.6638 XY= 2.8602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0585 YY= -1.9917 ZZ= -0.0669 XY= 2.8602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5606 YYY= -5.6144 ZZZ= 0.0000 XYY= -5.2987 XXY= -1.9994 XXZ= 0.0000 XZZ= -0.4983 YZZ= -0.1526 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3439 YYYY= -134.5251 ZZZZ= -16.9366 XXXY= 0.8332 XXXZ= 0.0000 YYYX= 5.6637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.3654 XXZZ= -5.7626 YYZZ= -26.7430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3367 N-N= 5.958481834306D+01 E-N=-5.029358631340D+02 KE= 1.628944186281D+02 Symmetry A' KE= 1.560818474979D+02 Symmetry A" KE= 6.812571130199D+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 0.000000000 -0.013745727 0.149581256 2 7 0.000000000 0.025745300 0.011261426 3 1 0.000000000 -0.019633213 -0.009333691 4 7 0.000000000 0.007633641 -0.151508991 ------------------------------------------------------------------- Cartesian Forces: Max 0.151508991 RMS 0.062475972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151508670 RMS 0.062922926 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 R3 A1 A2 R1 0.90258 R2 0.00000 0.90258 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.03517 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 Eigenvalues --- 0.03517 0.03517 0.16000 0.47688 0.90258 Eigenvalues --- 0.90258 RFO step: Lambda=-3.04108680D-02 EMin= 3.51712281D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.10941161 RMS(Int)= 0.02106096 Iteration 2 RMS(Cart)= 0.02390182 RMS(Int)= 0.00049005 Iteration 3 RMS(Cart)= 0.00052423 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.07D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32814 -0.00193 0.00000 -0.00194 -0.00194 2.32620 R2 2.32814 -0.15151 0.00000 -0.15259 -0.15259 2.17555 R3 1.88973 0.02166 0.00000 0.04012 0.04012 1.92984 A1 1.92859 0.00353 0.00000 0.01742 0.01742 1.94601 A2 3.14159 0.01777 0.00000 0.25456 0.25456 3.39615 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.151509 0.000450 NO RMS Force 0.062923 0.000300 NO Maximum Displacement 0.205478 0.001800 NO RMS Displacement 0.132128 0.001200 NO Predicted change in Energy=-1.651852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.108734 0.149585 2 7 0 0.000000 0.002657 -1.076338 3 1 0 0.000000 -0.909758 -1.535037 4 7 0 0.000000 0.079164 1.285402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.230973 0.000000 3 H 1.865366 1.021228 0.000000 4 N 1.151254 2.362979 2.988786 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.120565 0.000000 2 7 0 0.500838 -1.003916 0.000000 3 1 0 1.521086 -0.959198 0.000000 4 7 0 -0.718136 1.020379 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 577.9527614 12.0497968 11.8037003 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4130937315 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Initial guess read from the read-write file. 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') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2502449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.788890494 A.U. after 16 cycles Convg = 0.2563D-08 -V/T = 2.0098 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 0.000000000 0.015291826 0.040492329 2 7 0.000000000 -0.004021724 -0.017430126 3 1 0.000000000 -0.000770612 -0.000591754 4 7 0.000000000 -0.010499490 -0.022470450 ------------------------------------------------------------------- Cartesian Forces: Max 0.040492329 RMS 0.015301298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023882852 RMS 0.013477904 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= -1.60D-02 DEPred=-1.65D-02 R= 9.66D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.66D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.91566 R2 0.07667 0.68500 R3 -0.01267 0.01696 0.47668 A1 -0.00196 0.00174 0.00009 0.16003 A2 -0.02130 -0.09296 0.01627 0.00256 0.06834 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.05364 0.16009 0.47576 0.67463 Eigenvalues --- 0.94158 RFO step: Lambda=-6.31633697D-03 EMin= 3.51712281D-02 Quartic linear search produced a step of -0.00127. Iteration 1 RMS(Cart)= 0.09445658 RMS(Int)= 0.03506866 Iteration 2 RMS(Cart)= 0.04126594 RMS(Int)= 0.00148189 Iteration 3 RMS(Cart)= 0.00146522 RMS(Int)= 0.00000022 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.78D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32620 0.01751 0.00000 0.01888 0.01888 2.34508 R2 2.17555 -0.02388 0.00019 -0.07580 -0.07560 2.09995 R3 1.92984 0.00096 -0.00005 0.01485 0.01480 1.94464 A1 1.94601 0.00035 -0.00002 0.00755 0.00753 1.95354 A2 3.39615 -0.01455 -0.00032 -0.28636 -0.28669 3.10947 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023883 0.000450 NO RMS Force 0.013478 0.000300 NO Maximum Displacement 0.234456 0.001800 NO RMS Displacement 0.134725 0.001200 NO Predicted change in Energy=-3.446512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.015335 0.143702 2 7 0 0.000000 0.009874 -1.097249 3 1 0 0.000000 -0.946407 -1.477362 4 7 0 0.000000 -0.015473 1.254521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.240963 0.000000 3 H 1.884887 1.029058 0.000000 4 N 1.111246 2.351906 2.886143 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.127668 0.000000 2 7 0 0.532170 -0.993396 0.000000 3 1 0 -0.165389 -1.749949 0.000000 4 7 0 -0.508543 1.115722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 582.9811601 12.2540317 12.0017595 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 62.1019884711 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Initial guess read from the read-write file. 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') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2502449. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.785689810 A.U. after 15 cycles Convg = 0.9805D-08 -V/T = 2.0089 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 0.000000000 -0.025330483 -0.071892459 2 7 0.000000000 0.009620224 -0.006161148 3 1 0.000000000 0.005035660 0.006308984 4 7 0.000000000 0.010674598 0.071744624 ------------------------------------------------------------------- Cartesian Forces: Max 0.071892459 RMS 0.030641838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071421129 RMS 0.031404519 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.20D-03 DEPred=-3.45D-03 R=-9.29D-01 Trust test=-9.29D-01 RLast= 2.98D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87921 R2 0.06087 1.05516 R3 -0.00806 -0.01841 0.47980 A1 0.00451 -0.03675 0.00336 0.16341 A2 -0.02028 0.05626 0.00139 -0.01392 0.12702 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66000. Iteration 1 RMS(Cart)= 0.08928187 RMS(Int)= 0.00722498 Iteration 2 RMS(Cart)= 0.00731261 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34508 -0.00021 -0.01246 0.00000 -0.01246 2.33262 R2 2.09995 0.07142 0.04990 0.00000 0.04990 2.14985 R3 1.94464 -0.00701 -0.00977 0.00000 -0.00977 1.93487 A1 1.95354 -0.00778 -0.00497 0.00000 -0.00497 1.94857 A2 3.10947 0.02658 0.18921 0.00000 0.18921 3.29868 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071421 0.000450 NO RMS Force 0.031405 0.000300 NO Maximum Displacement 0.153529 0.001800 NO RMS Displacement 0.089340 0.001200 NO Predicted change in Energy=-1.253187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.065910 0.147036 2 7 0 0.000000 0.005308 -1.085278 3 1 0 0.000000 -0.923010 -1.517222 4 7 0 0.000000 0.046939 1.279076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.234370 0.000000 3 H 1.871998 1.023890 0.000000 4 N 1.137651 2.364720 2.959744 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.109326 0.000000 2 7 0 0.150953 -1.115779 0.000000 3 1 0 1.141689 -1.374225 0.000000 4 7 0 -0.314051 1.202771 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 622.6034326 12.0642563 11.8349296 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.6120483743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Initial guess read from the read-write file. 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') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2502449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.789970094 A.U. after 16 cycles Convg = 0.3996D-08 -V/T = 2.0095 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 0.000000000 -0.001535636 0.006389248 2 7 0.000000000 0.000213843 -0.011767216 3 1 0.000000000 0.001140217 0.001773261 4 7 0.000000000 0.000181576 0.003604708 ------------------------------------------------------------------- Cartesian Forces: Max 0.011767216 RMS 0.004073954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010054966 RMS 0.004512445 Search for a local minimum. Step number 4 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 3 2 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88678 R2 0.04609 0.94663 R3 -0.00521 -0.01820 0.48110 A1 0.00612 -0.02887 0.00325 0.16296 A2 -0.03038 0.03370 0.00130 -0.01351 0.13425 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.12731 0.16590 0.48039 0.86484 Eigenvalues --- 0.97328 RFO step: Lambda=-1.58911076D-04 EMin= 3.51712281D-02 Quartic linear search produced a step of -0.00267. Iteration 1 RMS(Cart)= 0.00744564 RMS(Int)= 0.00005967 Iteration 2 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33262 0.01005 -0.00002 0.01120 0.01118 2.34380 R2 2.14985 0.00360 0.00007 0.00280 0.00287 2.15272 R3 1.93487 -0.00178 -0.00001 -0.00336 -0.00337 1.93150 A1 1.94857 -0.00218 -0.00001 -0.01341 -0.01341 1.93516 A2 3.29868 -0.00038 0.00026 -0.00258 -0.00232 3.29635 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010055 0.000450 NO RMS Force 0.004512 0.000300 NO Maximum Displacement 0.012130 0.001800 NO RMS Displacement 0.007447 0.001200 NO Predicted change in Energy=-7.948756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.064954 0.146439 2 7 0 0.000000 0.008053 -1.091696 3 1 0 0.000000 -0.923856 -1.511510 4 7 0 0.000000 0.044085 1.280380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.240286 0.000000 3 H 1.867219 1.022104 0.000000 4 N 1.139171 2.372350 2.954921 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.110145 0.000000 2 7 0 0.140336 -1.122176 0.000000 3 1 0 1.130420 -1.376011 0.000000 4 7 0 -0.301825 1.208604 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.8063666 12.0003156 11.7712984 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4596008410 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Initial guess read from the read-write file. 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') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=2502449. SCF Done: E(RB3LYP) = -164.790071630 A.U. after 11 cycles Convg = 0.1890D-08 -V/T = 2.0097 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 0.000000000 -0.000703446 0.004361772 2 7 0.000000000 0.000961893 -0.003663998 3 1 0.000000000 -0.000289761 0.000336927 4 7 0.000000000 0.000031313 -0.001034702 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361772 RMS 0.001711215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003360311 RMS 0.001478981 Search for a local minimum. Step number 5 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 3 2 4 5 DE= -1.02D-04 DEPred=-7.95D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 4.2426D-01 5.4492D-02 Trust test= 1.28D+00 RLast= 1.82D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63894 R2 0.10103 1.01651 R3 -0.00830 -0.04125 0.49061 A1 0.06508 -0.03580 0.00130 0.14955 A2 -0.04544 0.01556 0.01015 -0.01236 0.14173 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.13232 0.14242 0.48774 0.62941 Eigenvalues --- 1.04545 RFO step: Lambda=-1.56502911D-05 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.39679. Iteration 1 RMS(Cart)= 0.00378977 RMS(Int)= 0.00001588 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34380 0.00336 0.00444 0.00234 0.00678 2.35058 R2 2.15272 -0.00103 0.00114 -0.00318 -0.00204 2.15068 R3 1.93150 0.00013 -0.00134 0.00147 0.00013 1.93163 A1 1.93516 -0.00083 -0.00532 -0.00355 -0.00887 1.92629 A2 3.29635 0.00028 -0.00092 0.00450 0.00358 3.29993 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.005431 0.001800 NO RMS Displacement 0.003795 0.001200 NO Predicted change in Energy=-1.641135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.066316 0.146996 2 7 0 0.000000 0.010301 -1.094517 3 1 0 0.000000 -0.924231 -1.508637 4 7 0 0.000000 0.043574 1.279770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.243875 0.000000 3 H 1.864708 1.022176 0.000000 4 N 1.138092 2.374520 2.951585 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.111723 0.000000 2 7 0 0.150764 -1.122981 0.000000 3 1 0 1.145085 -1.359982 0.000000 4 7 0 -0.314348 1.205541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 610.4895757 11.9836900 11.7529832 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4147169423 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Initial guess read from the read-write file. 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') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=2502449. SCF Done: E(RB3LYP) = -164.790086625 A.U. after 11 cycles Convg = 0.8001D-08 -V/T = 2.0097 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 0.000000000 0.000046557 -0.000846014 2 7 0.000000000 0.000195684 0.000136840 3 1 0.000000000 -0.000283189 -0.000198276 4 7 0.000000000 0.000040948 0.000907450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907450 RMS 0.000378547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000906980 RMS 0.000401339 Search for a local minimum. Step number 6 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 3 2 4 5 6 DE= -1.50D-05 DEPred=-1.64D-05 R= 9.14D-01 SS= 1.41D+00 RLast= 1.19D-02 DXNew= 4.2426D-01 3.5703D-02 Trust test= 9.14D-01 RLast= 1.19D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.58621 R2 0.00247 1.03962 R3 -0.03384 -0.01060 0.49204 A1 0.06365 -0.01044 0.00935 0.15261 A2 -0.02680 0.02191 0.00296 -0.01434 0.13366 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.12543 0.14870 0.48326 0.60625 Eigenvalues --- 1.04049 RFO step: Lambda=-1.00088537D-06 EMin= 3.51712281D-02 Quartic linear search produced a step of -0.08211. Iteration 1 RMS(Cart)= 0.00069894 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.56D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35058 0.00006 -0.00056 0.00056 0.00000 2.35058 R2 2.15068 0.00091 0.00017 0.00074 0.00091 2.15159 R3 1.93163 0.00034 -0.00001 0.00071 0.00070 1.93233 A1 1.92629 0.00013 0.00073 0.00007 0.00080 1.92709 A2 3.29993 -0.00010 -0.00029 -0.00052 -0.00081 3.29912 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-6.154788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.065922 0.147012 2 7 0 0.000000 0.010206 -1.094531 3 1 0 0.000000 -0.924497 -1.509178 4 7 0 0.000000 0.043542 1.280309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.243875 0.000000 3 H 1.865508 1.022547 0.000000 4 N 1.138571 2.375074 2.952683 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.111536 0.000000 2 7 0 0.148022 -1.123500 0.000000 3 1 0 1.141983 -1.363589 0.000000 4 7 0 -0.311162 1.206763 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 610.7438662 11.9778205 11.7474316 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.3999433727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Initial guess read from the read-write file. 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') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=2502449. SCF Done: E(RB3LYP) = -164.790087158 A.U. after 10 cycles Convg = 0.9703D-08 -V/T = 2.0097 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 0.000000000 -0.000033528 0.000064425 2 7 0.000000000 0.000064517 0.000125224 3 1 0.000000000 -0.000029174 0.000015510 4 7 0.000000000 -0.000001815 -0.000205159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205159 RMS 0.000075445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204558 RMS 0.000105180 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.33D-07 DEPred=-6.15D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.61D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63702 R2 0.11057 1.21612 R3 -0.01233 -0.02455 0.46374 A1 0.08348 0.02592 0.01504 0.15996 A2 -0.04429 -0.00806 -0.00503 -0.02103 0.13763 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.03517 0.12482 0.15318 0.46382 0.63347 Eigenvalues --- 1.23917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.67547954D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83316 0.16684 Iteration 1 RMS(Cart)= 0.00016440 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.35058 -0.00014 0.00000 -0.00015 -0.00015 2.35043 R2 2.15159 -0.00020 -0.00015 0.00000 -0.00015 2.15144 R3 1.93233 0.00002 -0.00012 0.00016 0.00004 1.93238 A1 1.92709 -0.00005 -0.00013 -0.00007 -0.00021 1.92688 A2 3.29912 0.00004 0.00014 0.00009 0.00023 3.29935 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.639107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2439 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1386 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.0225 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.4139 -DE/DX = -0.0001 ! ! A2 L(2,1,4,3,-1) 189.0258 -DE/DX = 0.0 ! ! A3 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.065922 0.147012 2 7 0 0.000000 0.010206 -1.094531 3 1 0 0.000000 -0.924497 -1.509178 4 7 0 0.000000 0.043542 1.280309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.243875 0.000000 3 H 1.865508 1.022547 0.000000 4 N 1.138571 2.375074 2.952683 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.111536 0.000000 2 7 0 0.148022 -1.123500 0.000000 3 1 0 1.141983 -1.363589 0.000000 4 7 0 -0.311162 1.206763 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 610.7438662 11.9778205 11.7474316 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.53653 -14.43258 -14.40233 -1.16105 -0.99423 Alpha occ. eigenvalues -- -0.63854 -0.52463 -0.52409 -0.46841 -0.33899 Alpha occ. eigenvalues -- -0.28788 Alpha virt. eigenvalues -- -0.05233 -0.01333 0.00811 0.07111 0.08960 Alpha virt. eigenvalues -- 0.09673 0.10403 0.12425 0.14350 0.19604 Alpha virt. eigenvalues -- 0.20425 0.21228 0.21245 0.24881 0.30882 Alpha virt. eigenvalues -- 0.32880 0.60242 0.79056 0.81036 0.81451 Alpha virt. eigenvalues -- 0.87371 0.88004 0.88826 0.91641 0.93511 Alpha virt. eigenvalues -- 0.95265 1.02466 1.16164 1.35441 1.36818 Alpha virt. eigenvalues -- 1.38533 1.42769 1.47871 1.56253 1.65886 Alpha virt. eigenvalues -- 1.87689 1.95327 2.01689 2.09087 2.35866 Alpha virt. eigenvalues -- 2.45934 2.72419 2.86732 2.86737 3.16981 Alpha virt. eigenvalues -- 3.67720 3.78843 4.29820 Condensed to atoms (all electrons): 1 2 3 4 1 N 8.523660 -0.584369 0.235891 -2.240396 2 N -0.584369 13.361789 -0.201786 -4.457962 3 H 0.235891 -0.201786 0.407031 0.181117 4 N -2.240396 -4.457962 0.181117 13.842532 Mulliken atomic charges: 1 1 N 1.065215 2 N -1.117672 3 H 0.377748 4 N -0.325291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.065215 2 N -0.739924 4 N -0.325291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 121.4355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9300 Y= -0.5938 Z= 0.0000 Tot= 2.0193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6217 YY= -20.2177 ZZ= -17.4867 XY= -1.9322 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8203 YY= -2.7756 ZZ= -0.0447 XY= -1.9322 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5734 YYY= -2.8305 ZZZ= 0.0000 XYY= 5.2898 XXY= -2.8543 XXZ= 0.0000 XZZ= 0.4015 YZZ= 0.6566 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.3787 YYYY= -125.2989 ZZZZ= -16.6829 XXXY= 7.8683 XXXZ= 0.0000 YYYX= 6.8854 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.1235 XXZZ= -6.5595 YYZZ= -24.5636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.9932 N-N= 6.139994337271D+01 E-N=-5.067878491850D+02 KE= 1.632058813338D+02 Symmetry A' KE= 1.563355739568D+02 Symmetry A" KE= 6.870307377017D+00 1|1|UNPC-CHWS-LAP44|FOpt|RB3LYP|6-31+G(d)|H1N3|JA2209|02-Feb-2012|0||# opt b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|N,0., -0.0659221427,0.1470124508|N,0.,0.0102056396,-1.0945307404|H,0.,-0.924 4972251,-1.5091782417|N,0.,0.0435415382,1.2803091514||Version=IA32W-G0 9RevB.01|State=1-A'|HF=-164.7900872|RMSD=9.703e-009|RMSF=7.545e-005|Di pole=0.,-0.7050535,-0.3661567|Quadrupole=-0.0332331,1.455285,-1.422051 9,0.,0.,2.0787565|PG=CS [SG(H1N3)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:12:23 2012.