Entering Gaussian System, Link 0=g16 Initial command: /apps/gaussian/g16/C.01/g16/l1.exe "/local/jobs/793045/Gau-3480082.inp" -scrdir="/local/jobs/793045/" Default is to use a total of 12 processors: 12 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian/g16/C.01/g16/l1.exe PID= 3480085. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Aug-2023 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=48GB ---------------------------------------------------------------- # SVWN Def2SVP opt=(calcfc,maxcycles=50,maxstep=10) freq=noraman ---------------------------------------------------------------- 1/6=50,8=10,10=4,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=43,7=101,11=2,25=1,30=1,71=2,74=205,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=50,8=10,10=4,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=43,7=101,11=2,25=1,30=1,71=1,74=205/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,8=10,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. 0. H 0. 0. 1.19934 Add virtual bond connecting atoms H2 and H1 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.199337 --------------------------------------------------------------------- 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 0.599668 2 1 0 0.000000 0.000000 -0.599668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 697.2359461 697.2359461 Standard basis: def2SVP (5D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4412248778 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 10 RedAO= T EigKep= 1.42D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Keep J ints in memory in symmetry-blocked form, NReq=13789754. 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(RS-VWN) = -1.11736454653 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.3377 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to nuclear coordinates. Keep J ints in memory in symmetry-blocked form, NReq=13735623. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 3 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 7.81D-03 8.83D-02. AX will form 3 AO Fock derivatives at one time. 1 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 2.22D-05 4.71D-03. InvSVY: IOpt=1 It= 1 EMax= 6.94D-18 Solved reduced A of dimension 4 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.33195 Alpha virt. eigenvalues -- -0.07185 0.37919 0.48782 1.15812 1.15812 Alpha virt. eigenvalues -- 1.23432 1.56654 1.56654 2.27727 Condensed to atoms (all electrons): 1 2 1 H 0.666728 0.333272 2 H 0.333272 0.666728 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 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 7.6292 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= -2.6228 YY= -2.6228 ZZ= -1.5615 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3538 YY= -0.3538 ZZ= 0.7075 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= -3.0659 YYYY= -3.0659 ZZZZ= -6.2740 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0220 XXZZ= -1.6346 YYZZ= -1.6346 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.412248777668D-01 E-N=-2.869699994392D+00 KE= 8.353096664603D-01 Symmetry AG KE= 8.353096664603D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 7.040879671423D-35 Symmetry B3G KE= 7.040879671423D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-4.519620333645D-34 Symmetry B2U KE= 3.417129810560D-35 Symmetry B3U KE= 3.417129810560D-35 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 1.179 -0.000 1.179 -0.000 -0.000 28.343 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 100527 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 -0.000000000 0.000000000 0.087671835 2 1 0.000000000 -0.000000000 -0.087671835 ------------------------------------------------------------------- Cartesian Forces: Max 0.087671835 RMS 0.050617357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087671835 RMS 0.087671835 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.00339 ITU= 0 Eigenvalues --- 0.00339 RFO step: Lambda=-8.59909634D-02 EMin= 3.39459848D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26642 -0.08767 0.00000 -0.10000 -0.10000 2.16642 Item Value Threshold Converged? Maximum Force 0.087672 0.000450 NO RMS Force 0.087672 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.070711 0.001200 NO Predicted change in Energy=-8.750210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.026459 2 1 0 0.000000 0.000000 1.172878 --------------------------------------------------------------------- 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 0.573210 2 1 0 0.000000 0.000000 -0.573210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 763.0891524 763.0891524 Standard basis: def2SVP (5D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4615914405 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 10 RedAO= T EigKep= 1.35D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "/local/jobs/793045/Gau-3480085.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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep J ints in memory in symmetry-blocked form, NReq=13789754. 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(RS-VWN) = -1.12609531831 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.3210 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2527 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 0.000000000 0.000000000 0.086734434 2 1 -0.000000000 -0.000000000 -0.086734434 ------------------------------------------------------------------- Cartesian Forces: Max 0.086734434 RMS 0.050076149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.086734434 RMS 0.086734434 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-03 DEPred=-8.75D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6818D-01 3.0000D-01 Trust test= 9.98D-01 RLast= 1.00D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R1 0.00937 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.651 exceeds DXMaxT= 0.168 scaled by 0.517 Quartic linear search produced a step of 3.36359. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.13635857 Iteration 2 RMS(Cart)= 0.09642007 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16642 -0.08673 -0.33636 0.00000 -0.33636 1.83006 Item Value Threshold Converged? Maximum Force 0.086734 0.000450 NO RMS Force 0.086734 0.000300 NO Maximum Displacement 0.168179 0.001800 NO RMS Displacement 0.237841 0.001200 NO Predicted change in Energy=-2.864360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.115456 2 1 0 0.000000 0.000000 1.083881 --------------------------------------------------------------------- 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 0.484213 2 1 0 0.000000 0.000000 -0.484213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1069.3734637 1069.3734637 Standard basis: def2SVP (5D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5464303441 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 10 RedAO= T EigKep= 1.10D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "/local/jobs/793045/Gau-3480085.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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep J ints in memory in symmetry-blocked form, NReq=13789754. 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(RS-VWN) = -1.15317846537 A.U. after 6 cycles NFock= 6 Conv=0.28D-09 -V/T= 2.2428 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2527 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 0.000000000 0.000000000 0.069800679 2 1 -0.000000000 -0.000000000 -0.069800679 ------------------------------------------------------------------- Cartesian Forces: Max 0.069800679 RMS 0.040299441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069800679 RMS 0.069800679 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 0.05034 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 0.392 exceeds DXMaxT= 0.168 scaled by 0.858 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.13635857 Iteration 2 RMS(Cart)= 0.09642007 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.65D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83006 -0.06980 -0.33636 0.00000 -0.33636 1.49370 Item Value Threshold Converged? Maximum Force 0.069801 0.000450 NO RMS Force 0.069801 0.000300 NO Maximum Displacement 0.168179 0.001800 NO RMS Displacement 0.237841 0.001200 NO Predicted change in Energy=-2.063015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.204452 2 1 0 0.000000 0.000000 0.994885 --------------------------------------------------------------------- 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 0.395216 2 1 0 0.000000 0.000000 -0.395216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1605.2124750 1605.2124750 Standard basis: def2SVP (5D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6694780924 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 10 RedAO= T EigKep= 6.30D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "/local/jobs/793045/Gau-3480085.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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep J ints in memory in symmetry-blocked form, NReq=13789754. 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(RS-VWN) = -1.16806724493 A.U. after 6 cycles NFock= 6 Conv=0.97D-09 -V/T= 2.1248 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2527 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 0.000000000 0.000000000 0.006987903 2 1 -0.000000000 -0.000000000 -0.006987903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006987903 RMS 0.004034468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006987903 RMS 0.006987903 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.18674 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18674 RFO step: Lambda= 0.00000000D+00 EMin= 1.86743501D-01 Quartic linear search produced a step of 0.06688. Iteration 1 RMS(Cart)= 0.01590714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.89D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.49370 -0.00699 -0.02250 0.00000 -0.02250 1.47120 Item Value Threshold Converged? Maximum Force 0.006988 0.000450 NO RMS Force 0.006988 0.000300 NO Maximum Displacement 0.011248 0.001800 NO RMS Displacement 0.015907 0.001200 NO Predicted change in Energy=-1.099475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.210404 2 1 0 0.000000 0.000000 0.988932 --------------------------------------------------------------------- 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 0.389264 2 1 0 0.000000 0.000000 -0.389264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1654.6781800 1654.6781800 Standard basis: def2SVP (5D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6797150357 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 10 RedAO= T EigKep= 5.87D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "/local/jobs/793045/Gau-3480085.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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Keep J ints in memory in symmetry-blocked form, NReq=13789754. 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(RS-VWN) = -1.16814388373 A.U. after 4 cycles NFock= 4 Conv=0.69D-10 -V/T= 2.1153 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2527 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 0.000000000 0.000000000 -0.000262518 2 1 -0.000000000 -0.000000000 0.000262518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262518 RMS 0.000151565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262518 RMS 0.000262518 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.66D-05 DEPred=-1.10D-04 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 2.8284D-01 6.7488D-02 Trust test= 6.97D-01 RLast= 2.25D-02 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R1 0.32230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.32230 RFO step: Lambda= 0.00000000D+00 EMin= 3.22296926D-01 Quartic linear search produced a step of -0.03497. Iteration 1 RMS(Cart)= 0.00055627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.47120 0.00026 0.00079 -0.00000 0.00079 1.47199 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000263 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-1.067883D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7785 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.210404 2 1 0 0.000000 0.000000 0.988932 --------------------------------------------------------------------- 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 0.389264 2 1 0 0.000000 0.000000 -0.389264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1654.6781800 1654.6781800 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.38382 Alpha virt. eigenvalues -- 0.03116 0.30354 0.65427 1.09170 1.09170 Alpha virt. eigenvalues -- 1.69386 1.83785 1.83785 3.18122 Condensed to atoms (all electrons): 1 2 1 H 0.589365 0.410635 2 H 0.410635 0.589365 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): = 5.3729 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= -2.1204 YY= -2.1204 ZZ= -1.5304 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1967 YY= -0.1967 ZZ= 0.3933 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= -2.0749 YYYY= -2.0749 ZZZZ= -3.0887 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6916 XXZZ= -0.8791 YYZZ= -0.8791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.797150356969D-01 E-N=-3.494579560551D+00 KE= 1.047367927876D+00 Symmetry AG KE= 1.047367927876D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.546874282081D-34 Symmetry B3G KE= 2.546874282081D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.565656510433D-31 Symmetry B2U KE= 6.195825672041D-35 Symmetry B3U KE= 6.195825672041D-35 Unable to Open any file for archive entry. 1\1\GINC-NODE-001\FOpt\RSVWN\def2SVP\H2\TLA25\02-Aug-2023\0\\# SVWN De f2SVP opt=(calcfc,maxcycles=50,maxstep=10) freq=noraman\\Title Card Re quired\\0,1\H,0.,0.,0.2104043576\H,0.,0.,0.9889323924\\Version=ES64L-G 16RevC.01\State=1-SGG\HF=-1.1681439\RMSD=6.921e-11\RMSF=1.516e-04\Dipo le=0.,0.,0.\Quadrupole=-0.1462112,-0.1462112,0.2924225,0.,0.,0.\PG=D*H [C*(H1.H1)]\\@ The archive entry for this job was punched. LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 2 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 2 15:00:01 2023. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RSVWN/def2SVP Freq ------------------------------------------------------------------ 1/6=50,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=205,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/local/jobs/793045/Gau-3480085.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,0.2104043576 H,0,0.,0.,0.9889323924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7785 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.210404 2 1 0 0.000000 0.000000 0.988932 --------------------------------------------------------------------- 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 0.389264 2 1 0 0.000000 0.000000 -0.389264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1654.6781800 1654.6781800 Standard basis: def2SVP (5D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6797150357 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 10 RedAO= T EigKep= 5.87D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "/local/jobs/793045/Gau-3480085.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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Keep J ints in memory in symmetry-blocked form, NReq=13789754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RS-VWN) = -1.16814388373 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.1153 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep J ints in memory in symmetry-blocked form, NReq=13735623. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 6.15D+00 2.47D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 2.02D-01 4.45D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 2.31D-05 4.78D-03. InvSVY: IOpt=1 It= 1 EMax= 1.06D-16 Solved reduced A of dimension 9 with 6 vectors. Isotropic polarizability for W= 0.000000 3.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.38382 Alpha virt. eigenvalues -- 0.03116 0.30354 0.65427 1.09170 1.09170 Alpha virt. eigenvalues -- 1.69386 1.83785 1.83785 3.18122 Condensed to atoms (all electrons): 1 2 1 H 0.589365 0.410635 2 H 0.410635 0.589365 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 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.3729 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= -2.1204 YY= -2.1204 ZZ= -1.5304 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1967 YY= -0.1967 ZZ= 0.3933 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= -2.0749 YYYY= -2.0749 ZZZZ= -3.0887 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6916 XXZZ= -0.8791 YYZZ= -0.8791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.797150356969D-01 E-N=-3.494579560551D+00 KE= 1.047367927876D+00 Symmetry AG KE= 1.047367927876D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.546874282081D-34 Symmetry B3G KE= 2.546874282081D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.565656510433D-31 Symmetry B2U KE= 6.195825672041D-35 Symmetry B3U KE= 6.195825672041D-35 Exact polarizability: 1.025 0.000 1.025 0.000 0.000 7.298 Approx polarizability: 1.179 -0.000 1.179 -0.000 -0.000 10.335 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 61 LenC2= 22 LenP2D= 61. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -96.7439 -96.7439 -0.0001 -0.0001 -0.0000 4186.2434 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 4186.2434 Red. masses -- 1.0078 Frc consts -- 10.4060 IR Inten -- 0.0000 Atom AN X Y Z 1 1 -0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 1.09069 1.09069 X -0.00000 1.00000 -0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 -0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 79.41203 Rotational constant (GHZ): 1654.678180 Zero-point vibrational energy 25039.3 (Joules/Mol) 5.98454 (Kcal/Mol) Vibrational temperatures: 6023.07 (Kelvin) Zero-point correction= 0.009537 (Hartree/Particle) Thermal correction to Energy= 0.011897 Thermal correction to Enthalpy= 0.012842 Thermal correction to Gibbs Free Energy= -0.002039 Sum of electronic and zero-point Energies= -1.158607 Sum of electronic and thermal Energies= -1.156246 Sum of electronic and thermal Enthalpies= -1.155302 Sum of electronic and thermal Free Energies= -1.170183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.466 4.968 31.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.239 Vibrational 5.985 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.866762D+01 0.937900 2.159594 Total V=0 0.211152D+06 5.324595 12.260333 Vib (Bot) 0.410492D-04 -4.386695 -10.100739 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112480D+06 5.051077 11.630534 Rotational 0.187723D+01 0.273519 0.629800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 0.000000000 -0.000262518 2 1 0.000000000 -0.000000000 0.000262518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262518 RMS 0.000151565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262518 RMS 0.000262518 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.33419 ITU= 0 Eigenvalues --- 0.33419 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.47120 0.00026 0.00000 0.00079 0.00079 1.47199 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000263 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-1.031079D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7785 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.311576D+01 0.461708D+00 0.513720D+00 aniso 0.627302D+01 0.929565D+00 0.103428D+01 xx 0.102476D+01 0.151853D+00 0.168959D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.102476D+01 0.151853D+00 0.168959D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.729777D+01 0.108142D+01 0.120324D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-NODE-001\Freq\RSVWN\def2SVP\H2\TLA25\02-Aug-2023\0\\#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RSVWN/def2SVP Freq\\Title Card Required\\0,1\H,0.,0.,0.2104043576\H,0.,0.,0.9889323924\\Version=ES64L -G16RevC.01\State=1-SGG\HF=-1.1681439\RMSD=0.000e+00\RMSF=1.516e-04\Ze roPoint=0.009537\Thermal=0.0118974\ETot=-1.1562465\HTot=-1.1553023\GTo t=-1.1701829\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.\Polar=1.0247552,0.,1.0247552,0.,0.,7.2977716\ Quadrupole=-0.1462112,-0.1462112,0.2924225,0.,0.,0.\PG=D*H [C*(H1.H1)] \NImag=0\\-0.00017848,0.,-0.00017848,0.,0.,0.33419161,0.00017848,0.,0. ,-0.00017848,0.,0.00017848,0.,0.,-0.00017848,0.,0.,-0.33419161,0.,0.,0 .33419161\\0.,0.,0.00026252,0.,0.,-0.00026252\\\@ The archive entry for this job was punched. THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 2 15:00:05 2023.