Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83981/Gau-15458.inp" -scrdir="/home/scan-user-1/run/83981/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15459. 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: ES64L-G09RevD.01 24-Apr-2013 21-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5801205.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity scf=conver=9 int=ultra fine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- H2 Optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.4503 0.32934 0. H -0.1497 0.32934 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.6 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 1 0 0.450299 0.329341 0.000000 2 1 0 -0.149701 0.329341 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.300000 2 1 0 0.000000 0.000000 -0.300000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 Standard basis: 6-311G(d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8819620143 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.37D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=885408. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -1.16030191238 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -V/T= 1.8928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.46694 Alpha virt. eigenvalues -- 0.08311 0.18816 0.52153 1.10108 1.10108 Alpha virt. eigenvalues -- 1.60210 1.80571 1.92647 1.92647 2.36782 Alpha virt. eigenvalues -- 4.33004 Condensed to atoms (all electrons): 1 2 1 H 0.561763 0.438237 2 H 0.438237 0.561763 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 4.5872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8986 YY= -1.8986 ZZ= -1.5081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1302 YY= -0.1302 ZZ= 0.2603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8246 YYYY= -1.8246 ZZZZ= -2.3331 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6082 XXZZ= -0.7004 YYZZ= -0.7004 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.819620143167D-01 E-N=-4.005962938985D+00 KE= 1.299683295328D+00 Symmetry AG KE= 1.299683295328D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.371163620417D-34 Symmetry B3G KE= 4.371163620417D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.419353689770D-33 Symmetry B2U KE= 6.327261234477D-35 Symmetry B3U KE= 6.327261234477D-35 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 1 0.167017341 0.000000000 0.000000000 2 1 -0.167017341 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.167017341 RMS 0.096427507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167017341 RMS 0.167017341 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 R1 0.66291 ITU= 0 Eigenvalues --- 0.66291 RFO step: Lambda=-3.97013999D-02 EMin= 6.62913423D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03770825 Iteration 2 RMS(Cart)= 0.02666376 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.28D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.13384 0.16702 0.00000 0.23771 0.23771 1.37154 Item Value Threshold Converged? Maximum Force 0.167017 0.000015 NO RMS Force 0.167017 0.000010 NO Maximum Displacement 0.118854 0.000060 NO RMS Displacement 0.168085 0.000040 NO Predicted change in Energy=-2.097237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.513194 0.329341 0.000000 2 1 0 -0.212595 0.329341 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.362895 2 1 0 0.000000 0.000000 -0.362895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1903.8833726 1903.8833726 Standard basis: 6-311G(d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7291053371 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 2.19D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=885408. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -1.17933728182 A.U. after 7 cycles NFock= 7 Conv=0.73D-09 -V/T= 2.0216 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 1 0.013726526 0.000000000 0.000000000 2 1 -0.013726526 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013726526 RMS 0.007925014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013726526 RMS 0.013726526 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= -1.90D-02 DEPred=-2.10D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1312D-01 Trust test= 9.08D-01 RLast= 2.38D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.64487 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.64487 RFO step: Lambda= 0.00000000D+00 EMin= 6.44869557D-01 Quartic linear search produced a step of 0.15545. Iteration 1 RMS(Cart)= 0.02612952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.37154 0.01373 0.03695 0.00000 0.03695 1.40850 Item Value Threshold Converged? Maximum Force 0.013727 0.000015 NO RMS Force 0.013727 0.000010 NO Maximum Displacement 0.018476 0.000060 NO RMS Displacement 0.026130 0.000040 NO Predicted change in Energy=-6.694669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.522972 0.329341 0.000000 2 1 0 -0.222373 0.329341 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.372672 2 1 0 0.000000 0.000000 -0.372672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1805.2948834 1805.2948834 Standard basis: 6-311G(d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7099768408 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 2.37D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=885408. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1.17957014591 A.U. after 4 cycles NFock= 4 Conv=0.77D-09 -V/T= 2.0389 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 1 -0.000821009 0.000000000 0.000000000 2 1 0.000821009 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821009 RMS 0.000474010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000821009 RMS 0.000821009 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 2 3 DE= -2.33D-04 DEPred=-6.69D-05 R= 3.48D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1086D-01 Trust test= 3.48D+00 RLast= 3.70D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.39368 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39368 RFO step: Lambda= 0.00000000D+00 EMin= 3.93679715D-01 Quartic linear search produced a step of -0.05991. Iteration 1 RMS(Cart)= 0.00156552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.78D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40850 -0.00082 -0.00221 0.00000 -0.00221 1.40628 Item Value Threshold Converged? Maximum Force 0.000821 0.000015 NO RMS Force 0.000821 0.000010 NO Maximum Displacement 0.001107 0.000060 NO RMS Displacement 0.001566 0.000040 NO Predicted change in Energy=-8.528457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.522386 0.329341 0.000000 2 1 0 -0.221787 0.329341 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.372086 2 1 0 0.000000 0.000000 -0.372086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1810.9836881 1810.9836881 Standard basis: 6-311G(d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7110945925 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 2.36D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=885408. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1.17957105539 A.U. after 4 cycles NFock= 4 Conv=0.50D-10 -V/T= 2.0379 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 1 0.000000455 0.000000000 0.000000000 2 1 -0.000000455 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000455 RMS 0.000000262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000455 RMS 0.000000455 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 3 4 DE= -9.09D-07 DEPred=-8.53D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.37103 ITU= 0 1 Eigenvalues --- 0.37103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.39173134D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99945 0.00055 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40628 0.00000 0.00000 0.00000 0.00000 1.40628 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-2.784229D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.522386 0.329341 0.000000 2 1 0 -0.221787 0.329341 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.372086 2 1 0 0.000000 0.000000 -0.372086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1810.9836881 1810.9836881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43394 Alpha virt. eigenvalues -- 0.05739 0.19694 0.46982 1.08461 1.08461 Alpha virt. eigenvalues -- 1.55107 1.82672 1.82672 1.94584 2.37713 Alpha virt. eigenvalues -- 3.31099 Condensed to atoms (all electrons): 1 2 1 H 0.584869 0.415131 2 H 0.415131 0.584869 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.2703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1052 YY= -2.1052 ZZ= -1.5483 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1856 YY= -0.1856 ZZ= 0.3713 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.1806 YYYY= -2.1806 ZZZZ= -3.0744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7269 XXZZ= -0.8922 YYZZ= -0.8922 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.110945924949D-01 E-N=-3.635485002491D+00 KE= 1.136508608711D+00 Symmetry AG KE= 1.136508608711D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.013219833874D-34 Symmetry B3G KE= 3.013219833874D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.425790968071D-33 Symmetry B2U KE= 6.269034040325D-35 Symmetry B3U KE= 6.269034040325D-35 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-311G(d,p)\H2\SCAN-USER-1\21-Nov-201 3\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity scf=conver=9 int= ultrafine\\H2 Optimisation\\0,1\H,0.5223857681,0.32934131,0.\H,-0.2217 869681,0.32934131,0.\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-1.17957 11\RMSD=4.976e-11\RMSF=2.624e-07\Dipole=0.,0.,0.\Quadrupole=0.2760297, -0.1380149,-0.1380149,0.,0.,0.\PG=D*H [C*(H1.H1)]\\@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 14.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 15:09:47 2013.