Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10026237/Gau-235477.inp" -scrdir="/home/rzepa/ax3-run/10026237/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 235478. 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 15-Feb-2017 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.96568.ax4-login/rwf ---------------------------------------------------------------------- # opt wb97xd/6-311g(d,p) freq integral=(acc2e=12,grid=ultrafine) outpu t=wfn ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 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=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/87=12/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99/6=100/99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,87=12/2; 7/87=12/1,2,3,16; 1/14=-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; 99/6=100,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 H -1.77848 -2.09843 -0.06888 H -1.77846 -0.07611 1.09871 H -1.77846 -0.07611 -1.23647 H -3.68513 -0.75019 -0.06888 Add virtual bond connecting atoms H3 and H1 Dist= 4.41D+00. Add virtual bond connecting atoms H2 and H1 Dist= 4.41D+00. Add virtual bond connecting atoms H2 and H3 Dist= 4.41D+00. Add virtual bond connecting atoms H4 and H1 Dist= 4.41D+00. Add virtual bond connecting atoms H4 and H2 Dist= 4.41D+00. Add virtual bond connecting atoms H4 and H3 Dist= 4.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3352 estimate D2E/DX2 ! ! R2 R(1,3) 2.3352 estimate D2E/DX2 ! ! R3 R(1,4) 2.3352 estimate D2E/DX2 ! ! R4 R(2,3) 2.3352 estimate D2E/DX2 ! ! R5 R(2,4) 2.3352 estimate D2E/DX2 ! ! R6 R(3,4) 2.3352 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -70.5288 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 -1.778481 -2.098434 -0.068878 2 1 0 -1.778457 -0.076109 1.098712 3 1 0 -1.778457 -0.076109 -1.236469 4 1 0 -3.685132 -0.750194 -0.068878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.335180 0.000000 3 H 2.335180 2.335181 0.000000 4 H 2.335180 2.335180 2.335180 0.000000 Stoichiometry H4(2+) Framework group T[4C3(H)] Deg. of freedom 1 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.825611 0.825611 0.825611 2 1 0 -0.825611 -0.825611 0.825611 3 1 0 -0.825611 0.825611 -0.825611 4 1 0 0.825611 -0.825611 -0.825611 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9583858 91.9583858 91.9583858 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 1.3596653328 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 1.3586513985 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 4.48D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 (A) Virtual (T) (T) (T) (T) (T) (T) (A) (A) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=975544. 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(RwB97XD) = -0.929585267830 A.U. after 8 cycles NFock= 8 Conv=0.29D-09 -V/T= 2.2419 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) Virtual (T) (T) (T) (T) (T) (T) (A) (A) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.96181 Alpha virt. eigenvalues -- -0.65895 -0.65895 -0.65895 -0.10299 -0.10299 Alpha virt. eigenvalues -- -0.10299 -0.08182 0.75039 0.76573 0.76573 Alpha virt. eigenvalues -- 0.76573 0.77595 0.77595 0.82074 0.82074 Alpha virt. eigenvalues -- 0.82074 0.90679 0.90679 0.90679 1.69566 Alpha virt. eigenvalues -- 1.74386 1.74386 1.74386 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.360503 0.046499 0.046499 0.046499 2 H 0.046499 0.360503 0.046499 0.046499 3 H 0.046499 0.046499 0.360503 0.046499 4 H 0.046499 0.046499 0.046499 0.360503 Mulliken charges: 1 1 H 0.500000 2 H 0.500000 3 H 0.500000 4 H 0.500000 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 18.1210 Charge= 2.0000 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= 4.9716 YY= 4.9716 ZZ= 4.9716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 6.9722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.8599 YYYY= -6.8599 ZZZZ= -6.8599 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 1.7374 XXZZ= 1.7374 YYZZ= 1.7374 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.358651398549D+00 E-N=-3.292737552663D+00 KE= 7.485122390533D-01 Symmetry A KE= 7.485122390533D-01 Symmetry B1 KE= 3.956266542311D-20 Symmetry B2 KE=-1.760401601131D-19 Symmetry B3 KE=-1.534231327831D-19 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 -0.006014901 0.017013378 -0.000000006 2 1 -0.006015212 -0.008506581 -0.014733953 3 1 -0.006015221 -0.008506574 0.014733953 4 1 0.018045334 -0.000000223 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.018045334 RMS 0.010418478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007366977 RMS 0.006820495 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 R4 R5 R1 0.01717 R2 0.00000 0.01717 R3 0.00000 0.00000 0.01717 R4 0.00000 0.00000 0.00000 0.01717 R5 0.00000 0.00000 0.00000 0.00000 0.01717 R6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01717 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01512 0.01717 0.01717 0.01717 0.01717 Eigenvalues --- 0.01717 RFO step: Lambda=-1.13983728D-02 EMin= 1.51216456D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.05669467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41285 -0.00737 0.00000 -0.12247 -0.12247 4.29038 R2 4.41285 -0.00737 0.00000 -0.12247 -0.12247 4.29038 R3 4.41285 -0.00737 0.00000 -0.12247 -0.12247 4.29038 R4 4.41285 -0.00737 0.00000 -0.12247 -0.12247 4.29038 R5 4.41285 -0.00737 0.00000 -0.12247 -0.12247 4.29038 R6 4.41285 -0.00737 0.00000 -0.12247 -0.12247 4.29038 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.007367 0.000450 NO RMS Force 0.006820 0.000300 NO Maximum Displacement 0.075000 0.001800 NO RMS Displacement 0.056695 0.001200 NO Predicted change in Energy=-4.640947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.791711 -2.061016 -0.068878 2 1 0 -1.791687 -0.094818 1.066306 3 1 0 -1.791686 -0.094818 -1.204063 4 1 0 -3.645443 -0.750194 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.270369 0.000000 3 H 2.270369 2.270369 0.000000 4 H 2.270369 2.270369 2.270369 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [4C3(H1)] New FWG=TD [4C3(H1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.802697 0.802697 0.802697 2 1 0 -0.802697 -0.802697 0.802697 3 1 0 -0.802697 0.802697 -0.802697 4 1 0 0.802697 -0.802697 -0.802697 --------------------------------------------------------------------- Rotational constants (GHZ): 97.2834706 97.2834706 97.2834706 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 1.3984787863 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 1.3974744758 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 4.45D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -0.935248904408 A.U. after 8 cycles NFock= 8 Conv=0.18D-09 -V/T= 2.2508 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 -0.006584215 0.018623705 -0.000000006 2 1 -0.006584555 -0.009311734 -0.016128531 3 1 -0.006584565 -0.009311727 0.016128531 4 1 0.019753335 -0.000000244 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753335 RMS 0.011404593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008064265 RMS 0.007466059 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= -5.66D-03 DEPred=-4.64D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.22D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01336 R2 -0.00381 0.01336 R3 -0.00381 -0.00381 0.01336 R4 -0.00381 -0.00381 -0.00381 0.01336 R5 -0.00381 -0.00381 -0.00381 -0.00381 0.01336 R6 -0.00381 -0.00381 -0.00381 -0.00381 -0.00381 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01336 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00569 0.01502 0.01717 0.01717 0.01717 Eigenvalues --- 0.01717 RFO step: Lambda=-2.28040678D-02 EMin=-5.69333856D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.00553336 Iteration 2 RMS(Cart)= 0.00276668 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29038 -0.00806 0.00000 -0.20598 -0.20598 4.08440 R2 4.29038 -0.00806 0.00000 -0.20598 -0.20598 4.08440 R3 4.29038 -0.00806 0.00000 -0.20598 -0.20598 4.08440 R4 4.29038 -0.00806 0.00000 -0.20598 -0.20598 4.08440 R5 4.29038 -0.00806 0.00000 -0.20598 -0.20598 4.08440 R6 4.29038 -0.00806 0.00000 -0.20598 -0.20598 4.08440 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.008064 0.000450 NO RMS Force 0.007466 0.000300 NO Maximum Displacement 0.126134 0.001800 NO RMS Displacement 0.095349 0.001200 NO Predicted change in Energy=-1.069095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.813959 -1.998085 -0.068878 2 1 0 -1.813936 -0.126283 1.011807 3 1 0 -1.813936 -0.126283 -1.149564 4 1 0 -3.578696 -0.750195 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.161371 0.000000 3 H 2.161371 2.161371 0.000000 4 H 2.161371 2.161371 2.161371 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.764160 0.764160 0.764160 2 1 0 -0.764160 -0.764160 0.764160 3 1 0 -0.764160 0.764160 -0.764160 4 1 0 0.764160 -0.764160 -0.764160 --------------------------------------------------------------------- Rotational constants (GHZ): 107.3429139 107.3429139 107.3429139 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 1.4690042262 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 1.4680793374 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 4.38D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -0.946079417189 A.U. after 8 cycles NFock= 8 Conv=0.35D-09 -V/T= 2.2628 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 -0.007764101 0.021961058 -0.000000007 2 1 -0.007764503 -0.010980389 -0.019018751 3 1 -0.007764515 -0.010980381 0.019018751 4 1 0.023293118 -0.000000288 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.023293118 RMS 0.013448288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009509376 RMS 0.008803971 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.08D-02 DEPred=-1.07D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.01D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01314 R2 -0.00403 0.01314 R3 -0.00403 -0.00403 0.01314 R4 -0.00403 -0.00403 -0.00403 0.01314 R5 -0.00403 -0.00403 -0.00403 -0.00403 0.01314 R6 -0.00403 -0.00403 -0.00403 -0.00403 -0.00403 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01314 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00702 0.01483 0.01717 0.01717 0.01717 Eigenvalues --- 0.01717 RFO step: Lambda=-2.70637350D-02 EMin=-7.01589158D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.13554947 Iteration 2 RMS(Cart)= 0.06777474 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.67D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08440 -0.00951 0.00000 -0.34641 -0.34641 3.73799 R2 4.08440 -0.00951 0.00000 -0.34641 -0.34641 3.73799 R3 4.08440 -0.00951 0.00000 -0.34641 -0.34641 3.73799 R4 4.08440 -0.00951 0.00000 -0.34641 -0.34641 3.73799 R5 4.08440 -0.00951 0.00000 -0.34641 -0.34641 3.73799 R6 4.08440 -0.00951 0.00000 -0.34641 -0.34641 3.73799 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.009509 0.000450 NO RMS Force 0.008804 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.160357 0.001200 NO Predicted change in Energy=-2.229059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851376 -1.892249 -0.068878 2 1 0 -1.851355 -0.179200 0.920151 3 1 0 -1.851355 -0.179201 -1.057908 4 1 0 -3.466440 -0.750197 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.978059 0.000000 3 H 1.978059 1.978059 0.000000 4 H 1.978059 1.978059 1.978059 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.699349 0.699349 0.699349 2 1 0 -0.699349 -0.699349 0.699349 3 1 0 -0.699349 0.699349 -0.699349 4 1 0 0.699349 -0.699349 -0.699349 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1603528 128.1603528 128.1603528 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 1.6051410519 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 1.6044676768 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 4.24D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -0.968715569882 A.U. after 9 cycles NFock= 9 Conv=0.24D-09 -V/T= 2.2749 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 -0.010033986 0.028381515 -0.000000009 2 1 -0.010034505 -0.014190577 -0.024579005 3 1 -0.010034520 -0.014190566 0.024579005 4 1 0.030103011 -0.000000372 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.030103011 RMS 0.017379981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012289503 RMS 0.011377869 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.26D-02 DEPred=-2.23D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 1.02D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01297 R2 -0.00420 0.01297 R3 -0.00420 -0.00420 0.01297 R4 -0.00420 -0.00420 -0.00420 0.01297 R5 -0.00420 -0.00420 -0.00420 -0.00420 0.01297 R6 -0.00420 -0.00420 -0.00420 -0.00420 -0.00420 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01297 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00803 0.01446 0.01717 0.01717 0.01717 Eigenvalues --- 0.01717 RFO step: Lambda=-3.43820537D-02 EMin=-8.02553543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.19280045 Iteration 2 RMS(Cart)= 0.09258201 RMS(Int)= 0.00763643 Iteration 3 RMS(Cart)= 0.00381822 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73799 -0.01229 0.00000 -0.40825 -0.40825 3.32974 R2 3.73799 -0.01229 0.00000 -0.40825 -0.40825 3.32974 R3 3.73799 -0.01229 0.00000 -0.40825 -0.40825 3.32974 R4 3.73799 -0.01229 0.00000 -0.40825 -0.40825 3.32974 R5 3.73799 -0.01229 0.00000 -0.40825 -0.40825 3.32974 R6 3.73799 -0.01229 0.00000 -0.40825 -0.40825 3.32974 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.012290 0.000450 NO RMS Force 0.011378 0.000300 NO Maximum Displacement 0.250000 0.001800 NO RMS Displacement 0.188982 0.001200 NO Predicted change in Energy=-3.411578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.895473 -1.767521 -0.068878 2 1 0 -1.895454 -0.241564 0.812133 3 1 0 -1.895454 -0.241564 -0.949890 4 1 0 -3.334146 -0.750198 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.762023 0.000000 3 H 1.762023 1.762023 0.000000 4 H 1.762023 1.762023 1.762023 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.622969 0.622969 0.622969 2 1 0 -0.622969 -0.622969 0.622969 3 1 0 -0.622969 0.622969 -0.622969 4 1 0 0.622969 -0.622969 -0.622969 --------------------------------------------------------------------- Rotational constants (GHZ): 161.5135241 161.5135241 161.5135241 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 1.8019419737 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 1.8015703932 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 4.01D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -1.00149127365 A.U. after 8 cycles NFock= 8 Conv=0.15D-09 -V/T= 2.2675 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 -0.011313626 0.032001026 -0.000000011 2 1 -0.011314211 -0.016000309 -0.027713580 3 1 -0.011314228 -0.016000297 0.027713580 4 1 0.033942065 -0.000000420 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.033942065 RMS 0.019596461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013856790 RMS 0.012828895 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.28D-02 DEPred=-3.41D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 9.61D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01367 R2 -0.00350 0.01367 R3 -0.00350 -0.00350 0.01367 R4 -0.00350 -0.00350 -0.00350 0.01367 R5 -0.00350 -0.00350 -0.00350 -0.00350 0.01367 R6 -0.00350 -0.00350 -0.00350 -0.00350 -0.00350 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01367 D1 0.00000 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00384 0.01391 0.01717 0.01717 0.01717 Eigenvalues --- 0.01717 RFO step: Lambda=-3.59158305D-02 EMin=-3.83905450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.19280045 Iteration 2 RMS(Cart)= 0.09258201 RMS(Int)= 0.00763643 Iteration 3 RMS(Cart)= 0.00381822 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.40D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32974 -0.01386 0.00000 -0.40825 -0.40825 2.92149 R2 3.32974 -0.01386 0.00000 -0.40825 -0.40825 2.92149 R3 3.32974 -0.01386 0.00000 -0.40825 -0.40825 2.92149 R4 3.32974 -0.01386 0.00000 -0.40825 -0.40825 2.92149 R5 3.32974 -0.01386 0.00000 -0.40825 -0.40825 2.92149 R6 3.32974 -0.01386 0.00000 -0.40825 -0.40825 2.92149 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.013857 0.000450 NO RMS Force 0.012829 0.000300 NO Maximum Displacement 0.250000 0.001800 NO RMS Displacement 0.188982 0.001200 NO Predicted change in Energy=-3.586159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.939569 -1.642792 -0.068878 2 1 0 -1.939553 -0.303927 0.704115 3 1 0 -1.939553 -0.303928 -0.841872 4 1 0 -3.201852 -0.750200 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.545987 0.000000 3 H 1.545987 1.545987 0.000000 4 H 1.545987 1.545987 1.545987 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.546589 0.546589 0.546589 2 1 0 -0.546589 -0.546589 0.546589 3 1 0 -0.546589 0.546589 -0.546589 4 1 0 0.546589 -0.546589 -0.546589 --------------------------------------------------------------------- Rotational constants (GHZ): 209.8071036 209.8071036 209.8071036 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 2.0537446694 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 2.0535703523 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 3.62D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -1.03293278299 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.2062 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 -0.009126799 0.025815501 -0.000000009 2 1 -0.009127271 -0.012907586 -0.022356782 3 1 -0.009127285 -0.012907576 0.022356782 4 1 0.027381355 -0.000000339 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.027381355 RMS 0.015808632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011178391 RMS 0.010349179 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.14D-02 DEPred=-3.59D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 4.0363D+00 3.0000D+00 Trust test= 8.77D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01540 R2 -0.00177 0.01540 R3 -0.00177 -0.00177 0.01540 R4 -0.00177 -0.00177 -0.00177 0.01540 R5 -0.00177 -0.00177 -0.00177 -0.00177 0.01540 R6 -0.00177 -0.00177 -0.00177 -0.00177 -0.00177 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01540 D1 0.00000 0.00230 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01320 0.01717 0.01717 0.01717 Eigenvalues --- 0.01717 RFO step: Lambda= 0.00000000D+00 EMin= 6.56071083D-03 Quartic linear search produced a step of 1.25876. Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.29060428 Iteration 2 RMS(Cart)= 0.09258201 RMS(Int)= 0.10544026 Iteration 3 RMS(Cart)= 0.05272013 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92149 -0.01118 -0.51389 0.00000 -0.51389 2.40760 R2 2.92149 -0.01118 -0.51389 0.00000 -0.51389 2.40760 R3 2.92149 -0.01118 -0.51389 0.00000 -0.51389 2.40760 R4 2.92149 -0.01118 -0.51389 0.00000 -0.51389 2.40760 R5 2.92149 -0.01118 -0.51389 0.00000 -0.51389 2.40760 R6 2.92149 -0.01118 -0.51389 0.00000 -0.51389 2.40760 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.011178 0.000450 NO RMS Force 0.010349 0.000300 NO Maximum Displacement 0.314691 0.001800 NO RMS Displacement 0.237884 0.001200 NO Predicted change in Energy=-2.926900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.995077 -1.485788 -0.068878 2 1 0 -1.995063 -0.382428 0.568146 3 1 0 -1.995063 -0.382429 -0.705903 4 1 0 -3.035324 -0.750202 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.274049 0.000000 3 H 1.274049 1.274049 0.000000 4 H 1.274049 1.274049 1.274049 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.450444 0.450444 0.450444 2 1 0 -0.450444 -0.450444 0.450444 3 1 0 -0.450444 0.450444 -0.450444 4 1 0 0.450444 -0.450444 -0.450444 --------------------------------------------------------------------- Rotational constants (GHZ): 308.9296668 308.9296668 308.9296668 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 2.4921040043 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 2.4920490318 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 2.71D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -1.05551393871 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -V/T= 2.0464 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 -0.001598980 0.004522775 -0.000000002 2 1 -0.001599062 -0.002261359 -0.003916821 3 1 -0.001599065 -0.002261357 0.003916821 4 1 0.004797107 -0.000000059 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797107 RMS 0.002769611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958411 RMS 0.001813136 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.26D-02 DEPred=-2.93D-02 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 5.0454D+00 3.7763D+00 Trust test= 7.72D-01 RLast= 1.26D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01730 R2 0.00013 0.01730 R3 0.00013 0.00013 0.01730 R4 0.00013 0.00013 0.00013 0.01730 R5 0.00013 0.00013 0.00013 0.00013 0.01730 R6 0.00013 0.00013 0.00013 0.00013 0.00013 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01730 D1 0.00000 0.00230 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01198 0.01717 0.01717 0.01717 0.01717 Eigenvalues --- 0.01794 RFO step: Lambda= 0.00000000D+00 EMin= 1.19765210D-02 Quartic linear search produced a step of 0.13153. Iteration 1 RMS(Cart)= 0.03128997 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.80D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40760 -0.00196 -0.06759 0.00000 -0.06759 2.34001 R2 2.40760 -0.00196 -0.06759 0.00000 -0.06759 2.34001 R3 2.40760 -0.00196 -0.06759 0.00000 -0.06759 2.34001 R4 2.40760 -0.00196 -0.06759 0.00000 -0.06759 2.34001 R5 2.40760 -0.00196 -0.06759 0.00000 -0.06759 2.34001 R6 2.40760 -0.00196 -0.06759 0.00000 -0.06759 2.34001 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.041393 0.001800 NO RMS Displacement 0.031290 0.001200 NO Predicted change in Energy=-5.483384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.002378 -1.465136 -0.068878 2 1 0 -2.002365 -0.392754 0.550262 3 1 0 -2.002364 -0.392754 -0.688018 4 1 0 -3.013420 -0.750202 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.238280 0.000000 3 H 1.238280 1.238280 0.000000 4 H 1.238280 1.238280 1.238280 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.437798 0.437798 0.437798 2 1 0 -0.437798 -0.437798 0.437798 3 1 0 -0.437798 0.437798 -0.437798 4 1 0 0.437798 -0.437798 -0.437798 --------------------------------------------------------------------- Rotational constants (GHZ): 327.0350674 327.0350674 327.0350674 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 2.5640914877 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 2.5640451395 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 2.55D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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=975736. 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(RwB97XD) = -1.05589307004 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0188 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 0.000113714 -0.000321644 0.000000000 2 1 0.000113720 0.000160820 0.000278551 3 1 0.000113720 0.000160820 -0.000278551 4 1 -0.000341154 0.000000004 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341154 RMS 0.000196965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139275 RMS 0.000128944 Search for a local minimum. Step number 8 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 7 8 DE= -3.79D-04 DEPred=-5.48D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D+00 4.9671D-01 Trust test= 6.91D-01 RLast= 1.66D-01 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01948 R2 0.00231 0.01948 R3 0.00231 0.00231 0.01948 R4 0.00231 0.00231 0.00231 0.01948 R5 0.00231 0.00231 0.00231 0.00231 0.01948 R6 0.00231 0.00231 0.00231 0.00231 0.00231 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01948 D1 0.00000 0.00230 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.01717 0.01717 0.01717 0.01717 Eigenvalues --- 0.03103 RFO step: Lambda= 0.00000000D+00 EMin= 1.17824238D-02 Quartic linear search produced a step of -0.06214. Iteration 1 RMS(Cart)= 0.00194437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34001 0.00014 0.00420 0.00000 0.00420 2.34421 R2 2.34001 0.00014 0.00420 0.00000 0.00420 2.34421 R3 2.34001 0.00014 0.00420 0.00000 0.00420 2.34421 R4 2.34001 0.00014 0.00420 0.00000 0.00420 2.34421 R5 2.34001 0.00014 0.00420 0.00000 0.00420 2.34421 R6 2.34001 0.00014 0.00420 0.00000 0.00420 2.34421 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.002572 0.001800 NO RMS Displacement 0.001944 0.001200 NO Predicted change in Energy=-1.867458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.001924 -1.466419 -0.068878 2 1 0 -2.001911 -0.392112 0.551373 3 1 0 -2.001910 -0.392113 -0.689130 4 1 0 -3.014781 -0.750202 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.240503 0.000000 3 H 1.240503 1.240503 0.000000 4 H 1.240503 1.240503 1.240503 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.438584 0.438584 0.438584 2 1 0 -0.438584 -0.438584 0.438584 3 1 0 -0.438584 0.438584 -0.438584 4 1 0 0.438584 -0.438584 -0.438584 --------------------------------------------------------------------- Rotational constants (GHZ): 325.8641669 325.8641669 325.8641669 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 2.5594971973 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 2.5594503481 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 2.56D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (A1) (A1) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=975736. 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(RwB97XD) = -1.05589482101 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0206 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 -0.000000091 0.000000257 0.000000000 2 1 -0.000000091 -0.000000128 -0.000000222 3 1 -0.000000091 -0.000000128 0.000000222 4 1 0.000000272 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000272 RMS 0.000000157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000103 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.75D-06 DEPred=-1.87D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D+00 3.0866D-02 Trust test= 9.38D-01 RLast= 1.03D-02 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01984 R2 0.00267 0.01984 R3 0.00267 0.00267 0.01984 R4 0.00267 0.00267 0.00267 0.01984 R5 0.00267 0.00267 0.00267 0.00267 0.01984 R6 0.00267 0.00267 0.00267 0.00267 0.00267 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01984 D1 0.00000 0.00230 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.01179 0.01717 0.01717 0.01717 0.01717 Eigenvalues --- 0.03318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99920 0.00080 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.28D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R2 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R3 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R4 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R5 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R6 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.117079D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2405 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2405 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2405 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2405 -DE/DX = 0.0 ! ! R5 R(2,4) 1.2405 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2405 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -70.5288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.001924 -1.466419 -0.068878 2 1 0 -2.001911 -0.392112 0.551373 3 1 0 -2.001910 -0.392113 -0.689130 4 1 0 -3.014781 -0.750202 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.240503 0.000000 3 H 1.240503 1.240503 0.000000 4 H 1.240503 1.240503 1.240503 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.438584 0.438584 0.438584 2 1 0 -0.438584 -0.438584 0.438584 3 1 0 -0.438584 0.438584 -0.438584 4 1 0 0.438584 -0.438584 -0.438584 --------------------------------------------------------------------- Rotational constants (GHZ): 325.8641669 325.8641669 325.8641669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.43566 Alpha virt. eigenvalues -- -0.69003 -0.69003 -0.69003 -0.30913 -0.15423 Alpha virt. eigenvalues -- -0.15423 -0.15423 0.41419 0.41419 0.41419 Alpha virt. eigenvalues -- 0.50524 0.54761 0.54761 1.23952 1.23952 Alpha virt. eigenvalues -- 1.23952 1.37900 1.37900 1.37900 1.88680 Alpha virt. eigenvalues -- 2.20192 2.20192 2.20192 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.243770 0.085410 0.085410 0.085410 2 H 0.085410 0.243770 0.085410 0.085410 3 H 0.085410 0.085410 0.243770 0.085410 4 H 0.085410 0.085410 0.085410 0.243770 Mulliken charges: 1 1 H 0.500000 2 H 0.500000 3 H 0.500000 4 H 0.500000 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.5884 Charge= 2.0000 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= 1.1902 YY= 1.1902 ZZ= 1.1902 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 1.3259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.2131 YYYY= -1.2131 ZZZZ= -1.2131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 0.0089 XXZZ= 0.0089 YYZZ= 0.0089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.559450348150D+00 E-N=-5.182500923174D+00 KE= 1.034612014427D+00 Symmetry A KE= 1.034612014427D+00 Symmetry B1 KE= 1.631090899035D-18 Symmetry B2 KE=-1.323583243130D-18 Symmetry B3 KE= 2.016847598954D-19 1\1\GINC-AX4\FOpt\RwB97XD\6-311G(d,p)\H4(2+)\RZEPA\15-Feb-2017\0\\# op t wb97xd/6-311g(d,p) freq integral=(acc2e=12,grid=ultrafine) output=wf n\\Title Card Required\\2,1\H,-2.0019239418,-1.4664193723,-0.068878038 \H,-2.0019108511,-0.3921123598,0.5513730862\H,-2.0019104586,-0.3921126 358,-0.6891296403\H,-3.0147813185,-0.7502022622,-0.0688785179\\Version =ES64L-G09RevD.01\State=1-A1\HF=-1.0558948\RMSD=1.768e-09\RMSF=1.572e- 07\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [4C3(H1)]\\@ Writing a WFN file to "a.wfn" There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 1 hours 57 minutes 39.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 10:13:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,87=12,98=1/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,87=12/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,87=12/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 2 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-2.0019239418,-1.4664193723,-0.068878038 H,0,-2.0019108511,-0.3921123598,0.5513730862 H,0,-2.0019104586,-0.3921126358,-0.6891296403 H,0,-3.0147813185,-0.7502022622,-0.0688785179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2405 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2405 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2405 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2405 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.2405 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2405 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -70.5288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.001924 -1.466419 -0.068878 2 1 0 -2.001911 -0.392112 0.551373 3 1 0 -2.001910 -0.392113 -0.689130 4 1 0 -3.014781 -0.750202 -0.068879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.240503 0.000000 3 H 1.240503 1.240503 0.000000 4 H 1.240503 1.240503 1.240503 0.000000 Stoichiometry H4(2+) Framework group TD[4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.438584 0.438584 0.438584 2 1 0 -0.438584 -0.438584 0.438584 3 1 0 -0.438584 0.438584 -0.438584 4 1 0 0.438584 -0.438584 -0.438584 --------------------------------------------------------------------- Rotational constants (GHZ): 325.8641669 325.8641669 325.8641669 Standard basis: 6-311G(d,p) (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 24 basis functions, 32 primitive gaussians, 24 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 2.5594971973 Hartrees. NAtoms= 4 NActive= 4 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. Nuclear repulsion after empirical dispersion term = 2.5594503481 Hartrees. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 2.56D-02 NBF= 6 6 6 6 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 6 6 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 (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=975736. 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(RwB97XD) = -1.05589482101 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0206 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 24 NOA= 1 NOB= 1 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=952079. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.83D-16 1.67D-08 XBig12= 1.56D+00 1.24D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.83D-16 1.67D-08 XBig12= 9.27D-03 5.88D-02. 6 vectors produced by pass 2 Test12= 3.83D-16 1.67D-08 XBig12= 3.29D-06 1.54D-03. 4 vectors produced by pass 3 Test12= 3.83D-16 1.67D-08 XBig12= 4.04D-10 8.88D-06. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 22 with 6 vectors. Isotropic polarizability for W= 0.000000 4.90 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 (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.43566 Alpha virt. eigenvalues -- -0.69003 -0.69003 -0.69003 -0.30913 -0.15423 Alpha virt. eigenvalues -- -0.15423 -0.15423 0.41419 0.41419 0.41419 Alpha virt. eigenvalues -- 0.50524 0.54761 0.54761 1.23952 1.23952 Alpha virt. eigenvalues -- 1.23952 1.37900 1.37900 1.37900 1.88680 Alpha virt. eigenvalues -- 2.20192 2.20192 2.20192 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.243770 0.085410 0.085410 0.085410 2 H 0.085410 0.243770 0.085410 0.085410 3 H 0.085410 0.085410 0.243770 0.085410 4 H 0.085410 0.085410 0.085410 0.243770 Mulliken charges: 1 1 H 0.500000 2 H 0.500000 3 H 0.500000 4 H 0.500000 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H 0.500000 2 H 0.500000 3 H 0.500000 4 H 0.500000 Sum of APT charges = 2.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.5884 Charge= 2.0000 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= 1.1902 YY= 1.1902 ZZ= 1.1902 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 1.3259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.2131 YYYY= -1.2131 ZZZZ= -1.2131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 0.0089 XXZZ= 0.0089 YYZZ= 0.0089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.559450348150D+00 E-N=-5.182500923174D+00 KE= 1.034612014427D+00 Symmetry A KE= 1.034612014427D+00 Symmetry B1 KE= 9.863871436098D-19 Symmetry B2 KE=-7.756369286323D-19 Symmetry B3 KE=-8.336956260517D-19 Exact polarizability: 4.904 0.000 4.904 0.000 0.000 4.904 Approx polarizability: 4.722 0.000 4.722 0.000 0.000 4.722 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0000 0.0001 38.5047 38.5047 38.5047 Low frequencies --- 415.9740 415.9740 415.9740 Diagonal vibrational polarizability: 62.8617461 62.8617461 62.8617461 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 2 3 T2 T2 T2 Frequencies -- 415.9740 415.9740 415.9740 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.1027 0.1027 0.1027 IR Inten -- 404.1902 404.1902 404.1902 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.33 0.36 0.47 0.34 0.16 0.18 -0.16 0.31 2 1 0.03 0.37 -0.36 -0.18 -0.31 -0.16 0.47 0.13 -0.31 3 1 -0.03 -0.33 0.34 0.18 -0.34 -0.13 -0.47 0.16 -0.34 4 1 0.01 -0.37 -0.34 -0.47 0.31 0.13 -0.18 -0.13 0.34 4 5 6 E E A1 Frequencies -- 1490.4239 1490.4239 1861.2079 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.3190 1.3190 2.0570 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.30 0.09 -0.13 -0.27 0.40 -0.29 -0.29 -0.29 2 1 0.39 -0.30 0.09 0.13 0.27 0.40 0.29 0.29 -0.29 3 1 0.39 0.30 -0.09 0.13 -0.27 -0.40 0.29 -0.29 0.29 4 1 -0.39 -0.30 -0.09 -0.13 0.27 -0.40 -0.29 0.29 0.29 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 4.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.53832 5.53832 5.53832 X 0.91729 -0.39363 -0.06028 Y 0.38077 0.91130 -0.15665 Z 0.11660 0.12074 0.98581 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 15.63899 15.63899 15.63899 Rotational constants (GHZ): 325.86417 325.86417 325.86417 Zero-point vibrational energy 36426.2 (Joules/Mol) 8.70606 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 598.49 598.49 598.49 2144.38 2144.38 (Kelvin) 2677.86 Zero-point correction= 0.013874 (Hartree/Particle) Thermal correction to Energy= 0.017600 Thermal correction to Enthalpy= 0.018544 Thermal correction to Gibbs Free Energy= -0.000868 Sum of electronic and zero-point Energies= -1.042021 Sum of electronic and thermal Energies= -1.038295 Sum of electronic and thermal Enthalpies= -1.037350 Sum of electronic and thermal Free Energies= -1.056763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.044 10.443 40.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 30.146 Rotational 0.889 2.981 7.967 Vibrational 9.267 4.482 2.744 Vibration 1 0.779 1.436 0.906 Vibration 2 0.779 1.436 0.906 Vibration 3 0.779 1.436 0.906 Q Log10(Q) Ln(Q) Total Bot 0.250870D+01 0.399448 0.919764 Total V=0 0.603986D+07 6.781027 15.613892 Vib (Bot) 0.641346D-06 -6.192907 -14.259696 Vib (Bot) 1 0.423411D+00 -0.373237 -0.859411 Vib (Bot) 2 0.423411D+00 -0.373237 -0.859411 Vib (Bot) 3 0.423411D+00 -0.373237 -0.859411 Vib (V=0) 0.154409D+01 0.188671 0.434432 Vib (V=0) 1 0.115519D+01 0.062654 0.144267 Vib (V=0) 2 0.115519D+01 0.062654 0.144267 Vib (V=0) 3 0.115519D+01 0.062654 0.144267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.318143D+06 5.502623 12.670257 Rotational 0.122951D+02 1.089733 2.509202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000091 0.000000257 0.000000000 2 1 -0.000000091 -0.000000128 -0.000000222 3 1 -0.000000091 -0.000000128 0.000000222 4 1 0.000000272 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000272 RMS 0.000000157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000111 RMS 0.000000103 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 R2 R3 R4 R5 R1 0.03170 R2 -0.00282 0.02750 R3 -0.01231 -0.00282 0.03170 R4 -0.01231 -0.00282 0.02840 0.03170 R5 0.00036 0.01681 0.00036 0.00036 0.01477 R6 0.02840 -0.00282 -0.01231 -0.01231 0.00036 D1 0.00749 -0.01794 0.00749 0.00749 -0.01200 R6 D1 R6 0.03170 D1 0.00749 0.01687 ITU= 0 Eigenvalues --- 0.00305 0.00330 0.00330 0.03303 0.05855 Eigenvalues --- 0.08472 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.96D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R2 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R3 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R4 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R5 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 R6 2.34421 0.00000 0.00000 0.00000 0.00000 2.34421 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.122842D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2405 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2405 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2405 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2405 -DE/DX = 0.0 ! ! R5 R(2,4) 1.2405 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2405 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -70.5288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\H4(2+)\RZEPA\15-Feb-2017\0\\#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq\\ Title Card Required\\2,1\H,-2.0019239418,-1.4664193723,-0.068878038\H, -2.0019108511,-0.3921123598,0.5513730862\H,-2.0019104586,-0.3921126358 ,-0.6891296403\H,-3.0147813185,-0.7502022622,-0.0688785179\\Version=ES 64L-G09RevD.01\State=1-A1\HF=-1.0558948\RMSD=0.000e+00\RMSF=1.572e-07\ ZeroPoint=0.013874\Thermal=0.0176003\Dipole=0.,0.,0.\DipoleDeriv=0.347 6338,-0.2154643,0.,-0.2154643,0.8809076,-0.0000002,0.,-0.0000002,0.271 4586,0.3476416,0.1077363,0.1866064,0.1077363,0.423817,0.2638946,0.1866 064,0.2638946,0.7285414,0.3476419,0.1077364,-0.1866067,0.1077364,0.423 8168,-0.2638944,-0.1866067,-0.2638944,0.7285414,0.9570827,-0.0000085,0 .0000002,-0.0000085,0.2714586,0.,0.0000002,0.,0.2714586\Polar=4.904240 7,0.,4.9042407,0.,0.,4.9042407\PG=TD [4C3(H1)]\NImag=0\\0.02361574,-0. 00449484,0.03474046,0.,0.,0.02202664,-0.00575326,-0.01254534,0.0166143 2,0.02361590,-0.00811615,-0.02020903,-0.01316500,0.00224751,0.02520501 ,0.01917142,-0.02039787,-0.00083198,0.00389283,0.00550515,0.03156192,- 0.00575324,-0.01254536,-0.01661431,-0.00575249,0.02066133,0.00255724,0 .02361591,-0.00811616,-0.02020902,0.01316500,0.02066132,0.00885613,0.0 0361639,0.00224751,0.02520501,-0.01917142,0.02039787,-0.00083202,-0.00 255724,-0.00361639,-0.02989792,-0.00389284,-0.00550515,0.03156192,-0.0 1210923,0.02958553,0.,-0.01211015,-0.01479269,-0.02562149,-0.01211018, -0.01479267,0.02562149,0.03632957,0.02072715,0.00567759,0.,-0.01036349 ,-0.01385211,0.01127633,-0.01036348,-0.01385212,-0.01127633,-0.0000001 8,0.02202664,0.,0.,-0.02036263,-0.01794991,0.01127624,-0.00083202,0.01 794991,-0.01127624,-0.00083198,0.,0.,0.02202664\\0.00000009,-0.0000002 6,0.,0.00000009,0.00000013,0.00000022,0.00000009,0.00000013,-0.0000002 2,-0.00000027,0.,0.\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 21 minutes 8.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 10:14:29 2017.