Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73356/Gau-9546.inp -scrdir=/home/scan-user-1/run/73356/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9547. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3924520.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 3.56976 0.11728 -0.14951 H 3.24395 -0.56026 0.50988 H 3.9142 0.91901 0.33896 H 4.30487 -0.27932 -0.69933 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 3.569758 0.117284 -0.149507 2 1 0 3.243954 -0.560257 0.509880 3 1 0 3.914203 0.919006 0.338960 4 1 0 4.304872 -0.279324 -0.699333 --------------------------------------------------------------------- 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): 311.9520764 311.9518731 188.0456665 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819518 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not 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=1020803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566420391 A.U. after 9 cycles Convg = 0.4891D-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 6.677947 0.351508 0.351508 0.351509 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351509 -0.032016 -0.032016 0.468365 Mulliken atomic charges: 1 1 N -0.732471 2 H 0.244156 3 H 0.244157 4 H 0.244158 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 494.3299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2397 Y= -0.4481 Z= 0.9836 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4518 YY= -6.2688 ZZ= -7.1667 XY= -0.9405 XZ= 2.1983 YZ= 0.5898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4464 YY= -2.2742 ZZ= -3.1721 XY= -0.9405 XZ= 2.1983 YZ= 0.5898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2684 YYY= -1.6594 ZZZ= 2.7079 XYY= -22.3088 XXY= -2.0063 XXZ= 3.7843 XZZ= -25.3263 YZZ= -1.1504 YYZ= 1.4956 XYZ= 2.4603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.6369 YYYY= -9.8889 ZZZZ= -10.4107 XXXY= -6.2973 XXXZ= 1.2608 YYYX= -5.6739 YYYZ= 0.4450 ZZZX= 9.6737 ZZZY= 0.2436 XXYY= -82.6188 XXZZ= -92.4772 YYZZ= -3.2651 XXYZ= 10.2949 YYXZ= 5.4690 ZZXY= -4.1696 N-N= 1.208488195183D+01 E-N=-1.560985909660D+02 KE= 5.610338196799D+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 -0.015033516 0.005436869 -0.011912736 2 1 -0.001192853 -0.008122047 0.008920805 3 1 0.006013851 0.007782971 0.007087766 4 1 0.010212519 -0.005097793 -0.004095835 ------------------------------------------------------------------- Cartesian Forces: Max 0.015033516 RMS 0.008359062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011783906 RMS 0.008020778 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=-1.35404918D-03 EMin= 5.63503362D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019315 RMS(Int)= 0.00124312 Iteration 2 RMS(Cart)= 0.00078153 RMS(Int)= 0.00088281 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01177 0.00000 0.02462 0.02462 1.91434 R2 1.88973 0.01177 0.00000 0.02461 0.02461 1.91434 R3 1.88973 0.01178 0.00000 0.02464 0.02464 1.91437 A1 1.91063 -0.00042 0.00000 -0.02751 -0.02911 1.88152 A2 1.91063 -0.00294 0.00000 -0.03064 -0.03134 1.87929 A3 1.91063 -0.00294 0.00000 -0.03064 -0.03134 1.87929 D1 -2.09439 0.00411 0.00000 0.07122 0.06984 -2.02455 Item Value Threshold Converged? Maximum Force 0.011784 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.035122 0.001800 NO RMS Displacement 0.020272 0.001200 NO Predicted change in Energy=-6.693792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.551172 0.124052 -0.163814 2 1 0 3.248941 -0.564130 0.515367 3 1 0 3.920861 0.918820 0.344019 4 1 0 4.311813 -0.282034 -0.695572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013027 0.000000 3 H 1.013025 1.637064 0.000000 4 H 1.013039 1.635741 1.635740 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): 300.7425838 300.2229949 187.3134045 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9400459263 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not 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=1020803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575577224 A.U. after 9 cycles Convg = 0.7690D-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 -0.005659503 0.002019611 -0.004700141 2 1 0.001218249 -0.001288996 0.002177029 3 1 0.001951221 0.000333239 0.001995614 4 1 0.002490034 -0.001063854 0.000527497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659503 RMS 0.002607622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002731627 RMS 0.001993954 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=-6.69D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9255D-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 0.48630 R2 0.00939 0.48625 R3 0.00886 0.00884 0.48519 A1 0.04171 0.04170 0.04174 0.14416 A2 0.03278 0.03278 0.03287 -0.01724 0.14257 A3 0.03279 0.03279 0.03287 -0.01724 -0.01743 D1 0.00932 0.00932 0.00925 0.00269 0.00119 A3 D1 A3 0.14256 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 --- 0.51133 RFO step: Lambda=-1.99579407D-04 EMin= 3.86270778D-02 Quartic linear search produced a step of 0.56054. Iteration 1 RMS(Cart)= 0.02407096 RMS(Int)= 0.00194544 Iteration 2 RMS(Cart)= 0.00095179 RMS(Int)= 0.00166114 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91434 0.00197 0.01380 -0.00350 0.01030 1.92464 R2 1.91434 0.00197 0.01380 -0.00349 0.01031 1.92465 R3 1.91437 0.00202 0.01381 -0.00334 0.01047 1.92484 A1 1.88152 -0.00057 -0.01632 -0.02076 -0.04014 1.84138 A2 1.87929 -0.00202 -0.01757 -0.01962 -0.03831 1.84098 A3 1.87929 -0.00202 -0.01757 -0.01963 -0.03831 1.84098 D1 -2.02455 0.00273 0.03915 0.04425 0.08065 -1.94390 Item Value Threshold Converged? Maximum Force 0.002732 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.037681 0.001800 NO RMS Displacement 0.024392 0.001200 NO Predicted change in Energy=-2.158211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.531232 0.131221 -0.179946 2 1 0 3.260904 -0.560780 0.516727 3 1 0 3.926421 0.908035 0.347013 4 1 0 4.314230 -0.281768 -0.683794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018478 0.000000 3 H 1.018479 1.621461 0.000000 4 H 1.018582 1.621295 1.621293 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): 292.9552925 292.8935836 190.7562680 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8898723086 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not 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=1020803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577658305 A.U. after 10 cycles Convg = 0.1027D-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 0.000790607 -0.000297215 0.000511846 2 1 -0.000218102 0.000120341 -0.000184824 3 1 -0.000254632 0.000046627 -0.000171962 4 1 -0.000317873 0.000130247 -0.000155059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790607 RMS 0.000330432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361188 RMS 0.000261433 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= 9.64D-01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1993D-01 Trust test= 9.64D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48895 R2 0.01205 0.48893 R3 0.01201 0.01200 0.48885 A1 0.05827 0.05827 0.05847 0.13379 A2 0.03656 0.03655 0.03646 -0.02924 0.13652 A3 0.03657 0.03656 0.03646 -0.02925 -0.02349 D1 0.02450 0.02451 0.02495 0.00859 -0.00449 A3 D1 A3 0.13651 D1 -0.00449 0.02870 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15076 0.16000 0.47688 0.47689 Eigenvalues --- 0.52065 RFO step: Lambda=-1.16679217D-07 EMin= 4.27660746D-02 Quartic linear search produced a step of -0.10977. Iteration 1 RMS(Cart)= 0.00280578 RMS(Int)= 0.00011112 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00011045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92464 -0.00015 -0.00113 0.00016 -0.00097 1.92367 R2 1.92465 -0.00015 -0.00113 0.00016 -0.00098 1.92367 R3 1.92484 -0.00022 -0.00115 0.00005 -0.00110 1.92374 A1 1.84138 0.00005 0.00441 -0.00048 0.00413 1.84551 A2 1.84098 0.00036 0.00420 0.00039 0.00467 1.84566 A3 1.84098 0.00036 0.00421 0.00039 0.00467 1.84565 D1 -1.94390 -0.00035 -0.00885 0.00022 -0.00845 -1.95235 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000261 0.000300 YES Maximum Displacement 0.004328 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-3.844013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.533523 0.130379 -0.178260 2 1 0 3.259488 -0.561086 0.516746 3 1 0 3.925711 0.909286 0.346850 4 1 0 4.314066 -0.281870 -0.685337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017963 1.623179 0.000000 4 H 1.018000 1.623298 1.623293 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): 293.7519187 293.7085287 190.3081682 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944820682 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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=1020803. SCF Done: E(RB3LYP) = -56.5577693374 A.U. after 7 cycles Convg = 0.8662D-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 0.000006001 -0.000002125 0.000003309 2 1 0.000008981 -0.000008443 -0.000008751 3 1 0.000007448 -0.000004464 -0.000003561 4 1 -0.000022429 0.000015032 0.000009003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022429 RMS 0.000009909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024294 RMS 0.000011749 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.51D-06 DEPred=-3.84D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3806D-01 3.4890D-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 0.48955 R2 0.01265 0.48952 R3 0.01212 0.01210 0.48805 A1 0.04831 0.04831 0.04840 0.12602 A2 0.03254 0.03253 0.03340 -0.03185 0.13753 A3 0.03255 0.03254 0.03341 -0.03186 -0.02248 D1 0.01773 0.01774 0.01708 0.00409 -0.00783 A3 D1 A3 0.13751 D1 -0.00783 0.02813 ITU= 1 1 1 0 Eigenvalues --- 0.04617 0.15341 0.16000 0.47661 0.47688 Eigenvalues --- 0.52068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99706 0.00294 Iteration 1 RMS(Cart)= 0.00005286 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 (DIIS) (GDIIS) (Total) R1 1.92367 0.00000 0.00000 -0.00001 -0.00001 1.92367 R2 1.92367 0.00000 0.00000 -0.00001 -0.00001 1.92367 R3 1.92374 -0.00002 0.00000 -0.00005 -0.00005 1.92369 A1 1.84551 0.00001 -0.00001 0.00008 0.00007 1.84558 A2 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95235 0.00000 0.00002 -0.00006 -0.00003 -1.95238 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.631538D-09 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) 105.74 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7484 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.748 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.533523 0.130379 -0.178260 2 1 0 3.259488 -0.561086 0.516746 3 1 0 3.925711 0.909286 0.346850 4 1 0 4.314066 -0.281870 -0.685337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017963 1.623179 0.000000 4 H 1.018000 1.623298 1.623293 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): 293.7519187 293.7085287 190.3081682 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13372 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09377 2.24216 Alpha virt. eigenvalues -- 2.24225 2.34639 2.34642 2.79255 2.95066 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42898 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703112 0.337975 0.337975 0.337974 2 H 0.337975 0.487753 -0.032374 -0.032365 3 H 0.337975 -0.032374 0.487754 -0.032365 4 H 0.337974 -0.032365 -0.032365 0.487742 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239011 3 H 0.239011 4 H 0.239015 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 488.5825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3918 Y= -0.5030 Z= 1.1042 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4702 YY= -6.4480 ZZ= -7.3118 XY= -1.1600 XZ= 2.6966 YZ= 0.5796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2334 YY= -2.6848 ZZ= -3.5486 XY= -1.1600 XZ= 2.6966 YZ= 0.5796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5404 YYY= -1.9669 ZZZ= 3.2668 XYY= -22.7561 XXY= -2.9520 XXZ= 6.0252 XZZ= -25.6496 YZZ= -1.2219 YYZ= 1.6383 XYZ= 2.3865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.3030 YYYY= -10.3913 ZZZZ= -11.0195 XXXY= -10.4712 XXXZ= 11.6238 YYYX= -6.7365 YYYZ= 0.5027 ZZZX= 11.6242 ZZZY= 0.3149 XXYY= -83.6464 XXZZ= -93.1254 YYZZ= -3.4245 XXYZ= 9.9530 YYXZ= 5.9608 ZZXY= -4.3794 N-N= 1.189448206823D+01 E-N=-1.556684927938D+02 KE= 5.604582750343D+01 1\1\GINC-CX1-15-37-2\FOpt\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\27-Feb-20 13\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\NH3 optimisatio n\\0,1\N,3.533522515,0.1303786488,-0.1782595607\H,3.2594877253,-0.5610 859967,0.516745776\H,3.9257111845,0.909285886,0.3468503746\H,4.3140655 352,-0.281869958,-0.68533659\\Version=EM64L-G09RevC.01\HF=-56.5577693\ RMSD=8.662e-10\RMSF=9.909e-06\Dipole=0.5475589,-0.1979,0.4344301\Quadr upole=4.6343744,-1.9960915,-2.6382829,-0.8624679,2.0048276,0.4309264\P G=C01 [X(H3N1)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 40.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 12:28:41 2013.