Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2028. 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: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\NBO for NH3\ FINAL\opt_FINAL.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine ------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- NH3 OPT ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. -1.65179 0. H 0.33332 -2.5946 0. H 0.33334 -1.18039 0.8165 H 0.33334 -1.18039 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -1.651786 0.000000 2 1 0 0.333322 -2.594599 0.000000 3 1 0 0.333339 -1.180385 0.816497 4 1 0 0.333339 -1.180385 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520833 311.9518782 188.0456685 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848820466 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5566412518 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677946 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 123.3394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4793 YY= -5.9780 ZZ= -5.9781 XY= -2.7167 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6675 YY= 0.8338 ZZ= 0.8337 XY= -2.7167 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1341 YYY= 28.7943 ZZZ= 0.0000 XYY= 4.6577 XXY= 14.0060 XXZ= 0.0000 XZZ= 0.1704 YZZ= 10.7038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2476 YYYY= -101.7048 ZZZZ= -9.3201 XXXY= 1.8732 XXXZ= 0.0000 YYYX= -8.6157 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.2559 XXZZ= -3.1209 YYZZ= -22.1568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0780 N-N= 1.208488204663D+01 E-N=-1.560985920100D+02 KE= 5.610338279033D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019937770 0.000000107 0.000000000 2 1 0.006645651 -0.010145954 0.000000000 3 1 0.006646059 0.005072923 0.008786302 4 1 0.006646059 0.005072923 -0.008786302 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937770 RMS 0.008360758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011780906 RMS 0.008023468 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 0.47688 R2 0.00000 0.47688 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 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.35429429D-03 EMin= 5.63503351D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02018840 RMS(Int)= 0.00124227 Iteration 2 RMS(Cart)= 0.00078104 RMS(Int)= 0.00088208 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02909 1.88154 A2 1.91063 -0.00293 0.00000 -0.03063 -0.03133 1.87930 A3 1.91063 -0.00293 0.00000 -0.03063 -0.03133 1.87930 D1 -2.09439 0.00411 0.00000 0.07118 0.06981 -2.02459 Item Value Threshold Converged? Maximum Force 0.011781 0.000015 NO RMS Force 0.008023 0.000010 NO Maximum Displacement 0.046111 0.000060 NO RMS Displacement 0.020266 0.000040 NO Predicted change in Energy=-6.695178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.024401 -1.651967 0.000314 2 1 0 0.341414 -2.596647 -0.000551 3 1 0 0.341432 -1.178884 0.817994 4 1 0 0.341555 -1.179657 -0.817757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013036 0.000000 3 H 1.013036 1.637091 0.000000 4 H 1.013036 1.635753 1.635751 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 300.7443583 300.2184077 187.3095488 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9399804725 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\NBO for NH3\FINAL\opt_FINAL.chk" B after Tr= -0.027885 -0.000219 0.000379 Rot= 1.000000 0.000000 -0.000060 -0.000035 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5575570146 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007627087 0.000090289 -0.000155638 2 1 0.002566753 -0.001120772 0.000150510 3 1 0.002566857 0.000429826 0.001045742 4 1 0.002493477 0.000600657 -0.001040614 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627087 RMS 0.002607681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731772 RMS 0.001994028 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= -9.16D-04 DEPred=-6.70D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9245D-01 Trust test= 1.37D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48628 R2 0.00940 0.48628 R3 0.00884 0.00885 0.48518 A1 0.04171 0.04171 0.04170 0.14419 A2 0.03280 0.03280 0.03285 -0.01722 0.14258 A3 0.03280 0.03280 0.03285 -0.01722 -0.01742 D1 0.00930 0.00930 0.00922 0.00269 0.00119 A3 D1 A3 0.14258 D1 0.00119 0.01208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15174 0.16000 0.47687 0.47688 Eigenvalues --- 0.51134 RFO step: Lambda=-1.99774699D-04 EMin= 3.86346694D-02 Quartic linear search produced a step of 0.56025. Iteration 1 RMS(Cart)= 0.02406835 RMS(Int)= 0.00194474 Iteration 2 RMS(Cart)= 0.00095169 RMS(Int)= 0.00166038 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91436 0.00197 0.01380 -0.00349 0.01031 1.92467 R2 1.91436 0.00197 0.01380 -0.00349 0.01031 1.92467 R3 1.91436 0.00202 0.01380 -0.00333 0.01047 1.92483 A1 1.88154 -0.00057 -0.01630 -0.02078 -0.04013 1.84141 A2 1.87930 -0.00202 -0.01755 -0.01964 -0.03831 1.84099 A3 1.87930 -0.00202 -0.01756 -0.01964 -0.03831 1.84099 D1 -2.02459 0.00273 0.03911 0.04428 0.08065 -1.94394 Item Value Threshold Converged? Maximum Force 0.002732 0.000015 NO RMS Force 0.001994 0.000010 NO Maximum Displacement 0.050322 0.000060 NO RMS Displacement 0.024390 0.000040 NO Predicted change in Energy=-2.158097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.051030 -1.651836 0.000088 2 1 0 0.350333 -2.587909 -0.000093 3 1 0 0.350350 -1.183650 0.810656 4 1 0 0.350348 -1.183760 -0.810651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018492 0.000000 3 H 1.018491 1.621499 0.000000 4 H 1.018576 1.621308 1.621307 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 292.9580130 292.8872760 190.7510922 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8897876430 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\NBO for NH3\FINAL\opt_FINAL.chk" B after Tr= -0.030015 0.000158 -0.000272 Rot= 1.000000 0.000000 0.000049 0.000029 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577652417 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000981256 0.000048936 -0.000085038 2 1 -0.000313147 0.000035113 0.000027667 3 1 -0.000313073 -0.000041437 -0.000016353 4 1 -0.000355037 -0.000042612 0.000073723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981256 RMS 0.000329880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359254 RMS 0.000260926 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= -2.08D-04 DEPred=-2.16D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1991D-01 Trust test= 9.65D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48900 R2 0.01211 0.48900 R3 0.01204 0.01204 0.48887 A1 0.05830 0.05830 0.05844 0.13381 A2 0.03658 0.03658 0.03645 -0.02924 0.13651 A3 0.03658 0.03658 0.03645 -0.02924 -0.02349 D1 0.02451 0.02451 0.02493 0.00859 -0.00448 A3 D1 A3 0.13651 D1 -0.00449 0.02868 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04275 0.15075 0.16000 0.47688 0.47689 Eigenvalues --- 0.52079 RFO step: Lambda=-1.13927587D-07 EMin= 4.27511537D-02 Quartic linear search produced a step of -0.10939. Iteration 1 RMS(Cart)= 0.00279344 RMS(Int)= 0.00011078 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00011011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92467 -0.00016 -0.00113 0.00015 -0.00098 1.92369 R2 1.92467 -0.00016 -0.00113 0.00015 -0.00098 1.92369 R3 1.92483 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00439 -0.00048 0.00411 1.84552 A2 1.84099 0.00036 0.00419 0.00039 0.00465 1.84565 A3 1.84099 0.00036 0.00419 0.00039 0.00465 1.84565 D1 -1.94394 -0.00035 -0.00882 0.00022 -0.00842 -1.95236 Item Value Threshold Converged? Maximum Force 0.000359 0.000015 NO RMS Force 0.000261 0.000010 NO Maximum Displacement 0.005581 0.000060 NO RMS Displacement 0.002792 0.000040 NO Predicted change in Energy=-3.814355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048077 -1.651782 -0.000005 2 1 0 0.349363 -2.588967 0.000033 3 1 0 0.349380 -1.183230 0.811635 4 1 0 0.349333 -1.183176 -0.811663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7441827 293.7093916 190.3059098 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944121046 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\NBO for NH3\FINAL\opt_FINAL.chk" B after Tr= 0.003422 0.000064 -0.000111 Rot= 1.000000 0.000000 0.000020 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687215 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007295 0.000002475 -0.000004230 2 1 -0.000001760 0.000004232 -0.000009150 3 1 -0.000001733 0.000005792 -0.000008259 4 1 -0.000003802 -0.000012499 0.000021639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021639 RMS 0.000008783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024495 RMS 0.000011830 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.48D-06 DEPred=-3.81D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3802D-01 3.4750D-02 Trust test= 9.12D-01 RLast= 1.16D-02 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48956 R2 0.01267 0.48956 R3 0.01209 0.01209 0.48801 A1 0.04830 0.04830 0.04833 0.12602 A2 0.03256 0.03256 0.03339 -0.03182 0.13754 A3 0.03255 0.03256 0.03339 -0.03182 -0.02246 D1 0.01770 0.01770 0.01702 0.00405 -0.00781 A3 D1 A3 0.13754 D1 -0.00781 0.02806 ITU= 1 1 1 0 Eigenvalues --- 0.04616 0.15339 0.16000 0.47661 0.47688 Eigenvalues --- 0.52070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99705 0.00295 Iteration 1 RMS(Cart)= 0.00005271 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92369 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92369 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84552 0.00001 -0.00001 0.00008 0.00007 1.84559 A2 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95236 0.00000 0.00002 -0.00005 -0.00003 -1.95239 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000079 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-1.634443D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048084 -1.651790 0.000008 2 1 0 0.349364 -2.588968 -0.000004 3 1 0 0.349381 -1.183198 0.811617 4 1 0 0.349339 -1.183201 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7319842 293.7300637 190.3122169 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945409981 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\NBO for NH3\FINAL\opt_FINAL.chk" B after Tr= -0.000018 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000003 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001007 -0.000000578 0.000001020 2 1 -0.000000526 0.000001946 0.000000418 3 1 -0.000000490 -0.000001340 -0.000001480 4 1 0.000000009 -0.000000028 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001992 RMS 0.000001097 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-09 DEPred=-1.63D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.25D-04 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48665 R2 0.00975 0.48661 R3 -0.00251 -0.00253 0.48483 A1 0.04963 0.04964 0.04609 0.11881 A2 0.02410 0.02410 0.03357 -0.03361 0.13942 A3 0.02410 0.02410 0.03357 -0.03362 -0.02058 D1 0.01311 0.01312 0.02057 -0.00181 -0.00473 A3 D1 A3 0.13942 D1 -0.00473 0.02846 ITU= 0 1 1 1 0 Eigenvalues --- 0.04638 0.15852 0.16000 0.47688 0.48715 Eigenvalues --- 0.49991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98663 0.01325 0.00012 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-9.677655D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7444 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048084 -1.651790 0.000008 2 1 0 0.349364 -2.588968 -0.000004 3 1 0 0.349381 -1.183198 0.811617 4 1 0 0.349339 -1.183201 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7319842 293.7300637 190.3122169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 123.6559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4597 YY= -6.1591 ZZ= -6.1591 XY= -3.0500 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5337 YY= 0.7669 ZZ= 0.7669 XY= -3.0500 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2197 YYY= 29.7519 ZZZ= -0.0002 XYY= 5.4492 XXY= 13.9737 XXZ= 0.0000 XZZ= 0.4113 YZZ= 10.9424 YYZ= -0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5160 YYYY= -105.4637 ZZZZ= -9.7161 XXXY= 0.3629 XXXZ= 0.0000 YYYX= -10.7259 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -26.2654 XXZZ= -3.1838 YYZZ= -22.5833 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -0.3131 N-N= 1.189454099813D+01 E-N=-1.556686198222D+02 KE= 5.604585470875D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|H3N1|SZ3511|14 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine||NH3 OPT||0,1|N,-0.0480838409,-1.6517896186,0.0000078361|H, 0.3493636665,-2.588967566,-0.0000042936|H,0.3493807673,-1.1831975922,0 .8116172325|H,0.3493394972,-1.1832005032,-0.8116207751||Version=EM64W- G09RevD.01|HF=-56.5577687|RMSD=1.344e-009|RMSF=9.512e-007|Dipole=0.726 4571,0.0000023,-0.0000192|Quadrupole=-1.1402935,0.5701434,0.57015,-2.2 675883,0.0000513,0.0000664|PG=C01 [X(H3N1)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 00:07:37 2013.