Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96899/Gau-11874.inp" -scrdir="/scratch/webmo-13362/96899/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11875. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 24-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=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; ---------- 2. H3O(+1) ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.05 B2 1.05 B3 1.05 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! R3 R(1,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 3 1 0 0.989949 0.000000 -0.350000 4 1 0 -0.494975 -0.857321 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 4 H 1.050000 1.714643 1.714643 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.095455 2 1 0 0.000000 0.989949 -0.254545 3 1 0 -0.857321 -0.494975 -0.254545 4 1 0 0.857321 -0.494975 -0.254545 --------------------------------------------------------------------- Rotational constants (GHZ): 281.8626362 281.8626362 170.5629593 Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.0213462996 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.77D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5467622. 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(RM062X) = -76.6905145020 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.05576 -1.53326 -0.97036 -0.97036 -0.82052 Alpha virt. eigenvalues -- -0.24875 -0.15848 -0.15848 0.06855 0.06855 Alpha virt. eigenvalues -- 0.12825 0.23149 0.29959 0.29959 0.34080 Alpha virt. eigenvalues -- 0.34080 0.54339 0.63813 0.75791 0.75791 Alpha virt. eigenvalues -- 0.91284 0.96678 0.96678 1.01946 1.53030 Alpha virt. eigenvalues -- 1.53030 1.63104 1.63104 1.63130 1.99707 Alpha virt. eigenvalues -- 2.13639 2.13639 2.83006 2.84228 2.84228 Alpha virt. eigenvalues -- 2.86767 2.86767 2.88213 3.01314 3.18480 Alpha virt. eigenvalues -- 3.18480 3.27370 3.27370 3.28740 3.38840 Alpha virt. eigenvalues -- 3.42317 3.42317 3.55223 3.64941 3.64941 Alpha virt. eigenvalues -- 3.81223 3.99891 3.99891 4.19414 4.26409 Alpha virt. eigenvalues -- 4.26409 4.50456 5.14659 5.14659 5.62298 Alpha virt. eigenvalues -- 5.93379 5.93379 5.94593 6.31652 6.37417 Alpha virt. eigenvalues -- 6.37417 6.40275 6.82063 6.82063 6.93692 Alpha virt. eigenvalues -- 6.93692 11.52620 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.223898 0.317609 0.317609 0.317609 2 H 0.317609 0.319646 -0.014749 -0.014749 3 H 0.317609 -0.014749 0.319646 -0.014749 4 H 0.317609 -0.014749 -0.014749 0.319646 Mulliken charges: 1 1 O -0.176726 2 H 0.392242 3 H 0.392242 4 H 0.392242 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 19.3915 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8553 Tot= 1.8553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2586 YY= -2.2586 ZZ= -6.1598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3004 YY= 1.3004 ZZ= -2.6008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1197 ZZZ= -0.7509 XYY= 0.0000 XXY= -2.1197 XXZ= -1.2564 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2564 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.1427 YYYY= -3.1427 ZZZZ= -5.2824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6233 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0476 XXZZ= -1.6921 YYZZ= -1.6921 XXYZ= 0.6233 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.302134629960D+01 E-N=-2.030321625079D+02 KE= 7.601682819651D+01 Symmetry A' KE= 7.222002528323D+01 Symmetry A" KE= 3.796802913286D+00 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 8 0.024500516 -0.042436139 0.017324481 2 1 -0.000390294 0.000676009 -0.049765606 3 1 -0.047049562 0.000676009 0.016220563 4 1 0.022939340 0.041084120 0.016220563 ------------------------------------------------------------------- Cartesian Forces: Max 0.049765606 RMS 0.029058724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049765606 RMS 0.032585305 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39877 R2 0.00000 0.39877 R3 0.00000 0.00000 0.39877 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00367 ITU= 0 Eigenvalues --- 0.05177 0.16000 0.16000 0.39877 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-1.78658508D-02 EMin= 5.17713858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07275174 RMS(Int)= 0.00052313 Iteration 2 RMS(Cart)= 0.00034773 RMS(Int)= 0.00005162 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005162 ClnCor: largest displacement from symmetrization is 6.23D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.04977 0.00000 -0.11945 -0.11962 1.86459 R2 1.98421 -0.04977 0.00000 -0.11945 -0.11962 1.86459 R3 1.98421 -0.04977 0.00000 -0.11945 -0.11962 1.86459 A1 1.91063 0.00012 0.00000 0.00622 0.00693 1.91756 A2 1.91063 0.00083 0.00000 0.00747 0.00693 1.91756 A3 1.91063 0.00083 0.00000 0.00747 0.00693 1.91756 D1 -2.09440 -0.00117 0.00000 -0.01676 -0.01721 -2.11161 Item Value Threshold Converged? Maximum Force 0.049766 0.000450 NO RMS Force 0.032585 0.000300 NO Maximum Displacement 0.106618 0.001800 NO RMS Displacement 0.073045 0.001200 NO Predicted change in Energy=-9.320421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009768 -0.016919 0.006907 2 1 0 0.006323 -0.010952 0.993580 3 1 0 0.938864 -0.010952 -0.325232 4 1 0 -0.459948 -0.818556 -0.325232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.986697 0.000000 3 H 0.986697 1.615209 0.000000 4 H 0.986697 1.615209 1.615209 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.087926 2 1 0 0.000000 0.932541 -0.234469 3 1 0 -0.807604 -0.466271 -0.234469 4 1 0 0.807604 -0.466271 -0.234469 --------------------------------------------------------------------- Rotational constants (GHZ): 320.0721690 320.0721690 192.2094568 Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8543429170 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/96899/Gau-11875.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) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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=5467622. 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(RM062X) = -76.7008956502 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0052 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 8 0.005996730 -0.010386642 0.004240329 2 1 -0.001478219 0.002560350 -0.004358917 3 1 -0.004602366 0.002560350 0.000059294 4 1 0.000083854 0.005265941 0.000059294 ------------------------------------------------------------------- Cartesian Forces: Max 0.010386642 RMS 0.004518900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004338166 RMS 0.003624382 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-02 DEPred=-9.32D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D-01 6.2477D-01 Trust test= 1.11D+00 RLast= 2.08D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39327 R2 -0.00550 0.39327 R3 -0.00550 -0.00550 0.39327 A1 0.00385 0.00385 0.00385 0.15993 A2 0.00900 0.00900 0.00900 -0.00004 0.16020 A3 0.00900 0.00900 0.00900 -0.00004 0.00020 D1 -0.00879 -0.00879 -0.00879 -0.00005 -0.00040 A3 D1 A3 0.16020 D1 -0.00040 0.00425 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04948 0.15943 0.16000 0.38470 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-6.01350865D-04 EMin= 4.94817004D-02 Quartic linear search produced a step of 0.08254. Iteration 1 RMS(Cart)= 0.02255895 RMS(Int)= 0.00161323 Iteration 2 RMS(Cart)= 0.00090221 RMS(Int)= 0.00131341 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00131341 ClnCor: largest displacement from symmetrization is 1.31D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86459 -0.00434 -0.00987 -0.00310 -0.01336 1.85123 R2 1.86459 -0.00434 -0.00987 -0.00310 -0.01336 1.85123 R3 1.86459 -0.00434 -0.00987 -0.00310 -0.01336 1.85123 A1 1.91756 0.00039 0.00057 0.03334 0.03337 1.95093 A2 1.91756 0.00294 0.00057 0.03520 0.03337 1.95093 A3 1.91756 0.00294 0.00057 0.03520 0.03337 1.95093 D1 -2.11161 -0.00424 -0.00142 -0.08631 -0.09019 -2.20179 Item Value Threshold Converged? Maximum Force 0.004338 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.040749 0.001800 NO RMS Displacement 0.022317 0.001200 NO Predicted change in Energy=-4.373042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.022218 -0.038482 0.015710 2 1 0 0.001523 -0.002638 0.994466 3 1 0 0.938099 -0.002638 -0.330053 4 1 0 -0.466765 -0.813736 -0.330053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979630 0.000000 3 H 0.979630 1.622197 0.000000 4 H 0.979630 1.622197 1.622197 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.078335 2 1 0 0.000000 0.936576 -0.208894 3 1 0 -0.811099 -0.468288 -0.208894 4 1 0 0.811099 -0.468288 -0.208894 --------------------------------------------------------------------- Rotational constants (GHZ): 329.0567556 329.0567556 190.5569757 Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9429659339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.48D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/96899/Gau-11875.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) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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=5467622. 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(RM062X) = -76.7013876842 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0048 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 8 0.001525083 -0.002641522 0.001078397 2 1 -0.000661124 0.001145101 0.000504693 3 1 0.000255455 0.001145101 -0.000791545 4 1 -0.001119414 0.000351320 -0.000791545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641522 RMS 0.001171737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923042 RMS 0.001018735 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 1 2 3 DE= -4.92D-04 DEPred=-4.37D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2876D-01 Trust test= 1.13D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42508 R2 0.02631 0.42508 R3 0.02631 0.02631 0.42508 A1 0.03803 0.03803 0.03803 0.12417 A2 0.02541 0.02541 0.02541 -0.03460 0.13086 A3 0.02541 0.02541 0.02541 -0.03460 -0.02914 D1 0.01645 0.01645 0.01645 0.00014 -0.00641 A3 D1 A3 0.13086 D1 -0.00641 0.01373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03082 0.15910 0.16000 0.39877 0.39877 Eigenvalues --- 0.47872 RFO step: Lambda=-7.49829389D-05 EMin= 3.08150698D-02 Quartic linear search produced a step of 0.47805. Iteration 1 RMS(Cart)= 0.01694116 RMS(Int)= 0.00135994 Iteration 2 RMS(Cart)= 0.00039679 RMS(Int)= 0.00129621 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00129621 ClnCor: largest displacement from symmetrization is 1.37D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85123 0.00056 -0.00638 0.00533 -0.00101 1.85022 R2 1.85123 0.00056 -0.00638 0.00533 -0.00101 1.85022 R3 1.85123 0.00056 -0.00638 0.00533 -0.00101 1.85022 A1 1.95093 0.00009 0.01595 0.00863 0.02215 1.97308 A2 1.95093 0.00114 0.01595 0.00753 0.02215 1.97308 A3 1.95093 0.00114 0.01595 0.00753 0.02215 1.97308 D1 -2.20179 -0.00192 -0.04311 -0.02337 -0.06800 -2.26979 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.027689 0.001800 NO RMS Displacement 0.016817 0.001200 NO Predicted change in Energy=-8.636814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.030677 -0.053135 0.021692 2 1 0 -0.002374 0.004113 0.998551 3 1 0 0.940652 0.004113 -0.335089 4 1 0 -0.473888 -0.812572 -0.335089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979093 0.000000 3 H 0.979093 1.633369 0.000000 4 H 0.979093 1.633369 1.633369 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.071808 2 1 0 0.000000 0.943026 -0.191489 3 1 0 -0.816685 -0.471513 -0.191489 4 1 0 0.816685 -0.471513 -0.191489 --------------------------------------------------------------------- Rotational constants (GHZ): 332.3403000 332.3403000 187.9590274 Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9433788115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.57D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/96899/Gau-11875.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) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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=5467622. 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(RM062X) = -76.7014873678 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0048 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 8 0.000198533 -0.000343870 0.000140384 2 1 -0.000091090 0.000157773 0.000094132 3 1 0.000058385 0.000157773 -0.000117258 4 1 -0.000165828 0.000028324 -0.000117258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343870 RMS 0.000159039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266366 RMS 0.000143725 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.97D-05 DEPred=-8.64D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 8.4853D-01 2.3429D-01 Trust test= 1.15D+00 RLast= 7.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40755 R2 0.00878 0.40755 R3 0.00878 0.00878 0.40755 A1 0.01435 0.01435 0.01435 0.11113 A2 0.01351 0.01351 0.01351 -0.04859 0.11712 A3 0.01351 0.01351 0.01351 -0.04859 -0.04288 D1 0.00046 0.00046 0.00046 0.00264 -0.00700 A3 D1 A3 0.11712 D1 -0.00700 0.02064 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02473 0.15925 0.16000 0.39877 0.39877 Eigenvalues --- 0.42613 RFO step: Lambda= 0.00000000D+00 EMin= 2.47270848D-02 Quartic linear search produced a step of 0.17908. Iteration 1 RMS(Cart)= 0.00297809 RMS(Int)= 0.00014455 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00014398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014398 ClnCor: largest displacement from symmetrization is 6.45D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85022 0.00011 -0.00018 0.00006 -0.00011 1.85011 R2 1.85022 0.00011 -0.00018 0.00006 -0.00011 1.85011 R3 1.85022 0.00011 -0.00018 0.00006 -0.00011 1.85011 A1 1.97308 0.00001 0.00397 0.00015 0.00378 1.97686 A2 1.97308 0.00014 0.00397 -0.00008 0.00378 1.97686 A3 1.97308 0.00014 0.00397 -0.00008 0.00378 1.97686 D1 -2.26979 -0.00027 -0.01218 -0.00007 -0.01239 -2.28218 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.004933 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-1.814054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032184 -0.055745 0.022758 2 1 0 -0.003065 0.005308 0.999254 3 1 0 0.941084 0.005308 -0.335974 4 1 0 -0.475139 -0.812348 -0.335974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979038 0.000000 3 H 0.979038 1.635314 0.000000 4 H 0.979038 1.635314 1.635314 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.070645 2 1 0 0.000000 0.944149 -0.188387 3 1 0 -0.817657 -0.472074 -0.188387 4 1 0 0.817657 -0.472074 -0.188387 --------------------------------------------------------------------- Rotational constants (GHZ): 332.8791799 332.8791799 187.5123307 Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9429612736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.59D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/96899/Gau-11875.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) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=5467622. 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(RM062X) = -76.7014895269 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0049 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 8 0.000000709 -0.000001227 0.000000501 2 1 0.000000121 -0.000000210 -0.000002190 3 1 -0.000002024 -0.000000210 0.000000844 4 1 0.000001194 0.000001648 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 RMS 0.000001184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002202 RMS 0.000001443 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-06 DEPred=-1.81D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 8.4853D-01 4.2044D-02 Trust test= 1.19D+00 RLast= 1.40D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40085 R2 0.00208 0.40085 R3 0.00208 0.00208 0.40085 A1 0.00077 0.00077 0.00077 0.10972 A2 0.00471 0.00471 0.00471 -0.04988 0.11471 A3 0.00471 0.00471 0.00471 -0.04988 -0.04529 D1 -0.00908 -0.00908 -0.00908 0.00252 -0.00555 A3 D1 A3 0.11471 D1 -0.00555 0.01912 ITU= 1 1 1 1 0 Eigenvalues --- 0.02124 0.15828 0.16000 0.39877 0.39877 Eigenvalues --- 0.40607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99968 0.00032 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.96D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85011 0.00000 0.00000 -0.00001 -0.00001 1.85011 R2 1.85011 0.00000 0.00000 -0.00001 -0.00001 1.85011 R3 1.85011 0.00000 0.00000 -0.00001 -0.00001 1.85011 A1 1.97686 0.00000 0.00000 0.00000 0.00000 1.97686 A2 1.97686 0.00000 0.00000 0.00000 0.00000 1.97686 A3 1.97686 0.00000 0.00000 0.00000 0.00000 1.97686 D1 -2.28218 0.00000 0.00000 -0.00001 0.00000 -2.28219 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.796692D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.979 -DE/DX = 0.0 ! ! R2 R(1,3) 0.979 -DE/DX = 0.0 ! ! R3 R(1,4) 0.979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.2658 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.2658 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -130.7595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032184 -0.055745 0.022758 2 1 0 -0.003065 0.005308 0.999254 3 1 0 0.941084 0.005308 -0.335974 4 1 0 -0.475139 -0.812348 -0.335974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979038 0.000000 3 H 0.979038 1.635314 0.000000 4 H 0.979038 1.635314 1.635314 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.070645 2 1 0 0.000000 0.944149 -0.188387 3 1 0 -0.817657 -0.472074 -0.188387 4 1 0 0.817657 -0.472074 -0.188387 --------------------------------------------------------------------- Rotational constants (GHZ): 332.8791799 332.8791799 187.5123307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.05498 -1.57435 -1.01863 -1.01863 -0.83197 Alpha virt. eigenvalues -- -0.23104 -0.13970 -0.13970 0.08134 0.08134 Alpha virt. eigenvalues -- 0.14453 0.23033 0.32086 0.32086 0.33165 Alpha virt. eigenvalues -- 0.33165 0.52796 0.66276 0.79261 0.79261 Alpha virt. eigenvalues -- 0.87016 1.01765 1.02760 1.02760 1.48191 Alpha virt. eigenvalues -- 1.48191 1.60057 1.60057 1.70219 1.88550 Alpha virt. eigenvalues -- 2.18817 2.18817 2.83611 2.83611 2.90638 Alpha virt. eigenvalues -- 2.91993 2.91993 2.93273 3.04622 3.29344 Alpha virt. eigenvalues -- 3.30312 3.30312 3.35433 3.35433 3.44852 Alpha virt. eigenvalues -- 3.55727 3.55727 3.70778 3.73413 3.73413 Alpha virt. eigenvalues -- 3.89991 4.16381 4.16381 4.27767 4.45071 Alpha virt. eigenvalues -- 4.51813 4.51813 5.22317 5.22317 5.91792 Alpha virt. eigenvalues -- 6.12677 6.12677 6.17073 6.33584 6.33584 Alpha virt. eigenvalues -- 6.46920 6.71326 6.79757 6.79757 7.21380 Alpha virt. eigenvalues -- 7.21380 13.11090 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.041976 0.346426 0.346426 0.346426 2 H 0.346426 0.332743 -0.019794 -0.019794 3 H 0.346426 -0.019794 0.332743 -0.019794 4 H 0.346426 -0.019794 -0.019794 0.332743 Mulliken charges: 1 1 O -0.081255 2 H 0.360418 3 H 0.360418 4 H 0.360418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.3091 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3972 Tot= 1.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4196 YY= -2.4196 ZZ= -6.2390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2731 YY= 1.2731 ZZ= -2.5463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8172 ZZZ= -0.5700 XYY= 0.0000 XXY= -1.8172 XXZ= -0.8706 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8706 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0526 YYYY= -3.0526 ZZZZ= -4.8153 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4007 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0175 XXZZ= -1.6562 YYZZ= -1.6562 XXYZ= 0.4007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.394296127361D+01 E-N=-2.048863430247D+02 KE= 7.633122138494D+01 Symmetry A' KE= 7.241483629227D+01 Symmetry A" KE= 3.916385092665D+00 B after Tr= -0.038719 0.067063 -0.027378 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=0.97903766 B2=0.97903766 B3=0.97903766 A1=113.26581817 A2=113.26581817 D1=130.7595288 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\CC-pVTZ\H3O1(1+)\ZDANOVSKAIA\24-Mar- 2017\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\2. H3O(+1)\\1,1\O ,0.0321844261,-0.0557450612,0.022757826\H,-0.0030648178,0.0053084201,0 .9992539618\H,0.9410840641,0.0053084201,-0.3359741918\H,-0.4751392587, -0.8123484965,-0.3359741918\\Version=EM64L-G09RevD.01\State=1-A1\HF=-7 6.7014895\RMSD=2.748e-09\RMSF=1.184e-06\Dipole=0.2591226,-0.4488136,0. 1832274\Quadrupole=0.3155158,-0.9465474,0.6310316,1.0929788,-0.4462067 ,0.7728528\PG=C03V [C3(O1),3SGV(H1)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 1 minutes 46.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:18:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/96899/Gau-11875.chk" ---------- 2. H3O(+1) ---------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.0321844261,-0.0557450612,0.0227578259 H,0,-0.0030648177,0.0053084201,0.9992539618 H,0,0.9410840641,0.0053084201,-0.3359741918 H,0,-0.4751392587,-0.8123484966,-0.3359741918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.979 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2658 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 113.2658 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.2658 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -130.7595 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 8 0 0.032184 -0.055745 0.022758 2 1 0 -0.003065 0.005308 0.999254 3 1 0 0.941084 0.005308 -0.335974 4 1 0 -0.475139 -0.812348 -0.335974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979038 0.000000 3 H 0.979038 1.635314 0.000000 4 H 0.979038 1.635314 1.635314 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.070645 2 1 0 0.000000 0.944149 -0.188387 3 1 0 -0.817657 -0.472074 -0.188387 4 1 0 0.817657 -0.472074 -0.188387 --------------------------------------------------------------------- Rotational constants (GHZ): 332.8791799 332.8791799 187.5123307 Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9429612736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.59D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/96899/Gau-11875.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) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=5467622. 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(RM062X) = -76.7014895269 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.10128381D+02 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= 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=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=5441114. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.72D-15 1.11D-08 XBig12= 1.75D+00 6.94D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.72D-15 1.11D-08 XBig12= 7.94D-02 1.36D-01. 9 vectors produced by pass 2 Test12= 3.72D-15 1.11D-08 XBig12= 8.28D-04 9.63D-03. 9 vectors produced by pass 3 Test12= 3.72D-15 1.11D-08 XBig12= 3.65D-06 6.82D-04. 9 vectors produced by pass 4 Test12= 3.72D-15 1.11D-08 XBig12= 1.36D-08 4.98D-05. 8 vectors produced by pass 5 Test12= 3.72D-15 1.11D-08 XBig12= 3.54D-11 2.69D-06. 3 vectors produced by pass 6 Test12= 3.72D-15 1.11D-08 XBig12= 8.23D-14 8.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.63D-17 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 6.00 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) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.05498 -1.57435 -1.01863 -1.01863 -0.83197 Alpha virt. eigenvalues -- -0.23104 -0.13970 -0.13970 0.08134 0.08134 Alpha virt. eigenvalues -- 0.14453 0.23033 0.32086 0.32086 0.33165 Alpha virt. eigenvalues -- 0.33165 0.52796 0.66276 0.79261 0.79261 Alpha virt. eigenvalues -- 0.87016 1.01765 1.02760 1.02760 1.48191 Alpha virt. eigenvalues -- 1.48191 1.60057 1.60057 1.70219 1.88550 Alpha virt. eigenvalues -- 2.18817 2.18817 2.83611 2.83611 2.90638 Alpha virt. eigenvalues -- 2.91993 2.91993 2.93273 3.04622 3.29344 Alpha virt. eigenvalues -- 3.30312 3.30312 3.35433 3.35433 3.44852 Alpha virt. eigenvalues -- 3.55727 3.55727 3.70778 3.73413 3.73413 Alpha virt. eigenvalues -- 3.89991 4.16381 4.16381 4.27767 4.45071 Alpha virt. eigenvalues -- 4.51813 4.51813 5.22317 5.22317 5.91792 Alpha virt. eigenvalues -- 6.12677 6.12677 6.17073 6.33584 6.33584 Alpha virt. eigenvalues -- 6.46920 6.71326 6.79757 6.79757 7.21380 Alpha virt. eigenvalues -- 7.21380 13.11090 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.041976 0.346426 0.346426 0.346426 2 H 0.346426 0.332743 -0.019794 -0.019794 3 H 0.346426 -0.019794 0.332743 -0.019794 4 H 0.346426 -0.019794 -0.019794 0.332743 Mulliken charges: 1 1 O -0.081255 2 H 0.360418 3 H 0.360418 4 H 0.360418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 APT charges: 1 1 O -0.424324 2 H 0.474473 3 H 0.474699 4 H 0.474699 Sum of APT charges = 0.99955 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.999547 Electronic spatial extent (au): = 18.3091 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3972 Tot= 1.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4196 YY= -2.4196 ZZ= -6.2390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2731 YY= 1.2731 ZZ= -2.5463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8172 ZZZ= -0.5700 XYY= 0.0000 XXY= -1.8172 XXZ= -0.8706 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8706 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0526 YYYY= -3.0526 ZZZZ= -4.8153 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4007 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0175 XXZZ= -1.6562 YYZZ= -1.6562 XXYZ= 0.4007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.394296127361D+01 E-N=-2.048863431389D+02 KE= 7.633122144560D+01 Symmetry A' KE= 7.241483635566D+01 Symmetry A" KE= 3.916385089942D+00 Exact polarizability: 6.570 0.000 6.578 0.000 -0.006 4.847 Approx polarizability: 7.070 0.000 7.070 0.000 0.000 5.009 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 --- -2.8933 -2.7862 -0.1828 47.1237 47.3064 53.5774 Low frequencies --- 791.9253 1659.2457 1659.2587 Diagonal vibrational polarizability: 2.1393967 2.1350008 21.0335689 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 A1 E E Frequencies -- 791.9253 1659.2456 1659.2586 Red. masses -- 1.1718 1.0680 1.0680 Frc consts -- 0.4330 1.7324 1.7325 IR Inten -- 488.3650 111.0696 111.2540 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.10 0.00 0.06 0.00 -0.06 0.00 0.00 2 1 0.00 -0.15 -0.55 0.00 0.11 0.18 0.79 0.00 0.00 3 1 0.13 0.08 -0.55 0.39 -0.56 -0.09 0.11 -0.39 0.16 4 1 -0.13 0.08 -0.55 -0.39 -0.56 -0.09 0.11 0.39 -0.16 4 5 6 A1 E E Frequencies -- 3602.3098 3696.5821 3696.6578 Red. masses -- 1.0170 1.0905 1.0905 Frc consts -- 7.7757 8.7799 8.7803 IR Inten -- 37.3851 532.8079 534.1553 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.02 0.00 0.07 0.00 0.07 0.00 0.00 2 1 0.00 0.56 -0.13 0.00 -0.79 0.22 0.00 0.00 0.00 3 1 -0.49 -0.28 -0.13 -0.34 -0.20 -0.11 -0.59 -0.34 -0.19 4 1 0.49 -0.28 -0.13 0.34 -0.20 -0.11 -0.59 0.34 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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: 19.01839 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.42161 5.42161 9.62465 X -0.56961 0.82191 0.00000 Y 0.82191 0.56961 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.97566 15.97566 8.99916 Rotational constants (GHZ): 332.87918 332.87918 187.51233 Zero-point vibrational energy 90353.8 (Joules/Mol) 21.59508 (Kcal/Mol) Vibrational temperatures: 1139.40 2387.28 2387.30 5182.91 5318.55 (Kelvin) 5318.66 Zero-point correction= 0.034414 (Hartree/Particle) Thermal correction to Energy= 0.037332 Thermal correction to Enthalpy= 0.038277 Thermal correction to Gibbs Free Energy= 0.016313 Sum of electronic and zero-point Energies= -76.667076 Sum of electronic and thermal Energies= -76.664157 Sum of electronic and thermal Enthalpies= -76.663213 Sum of electronic and thermal Free Energies= -76.685176 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.426 6.711 46.225 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.771 Rotational 0.889 2.981 11.229 Vibrational 21.649 0.749 0.226 Q Log10(Q) Ln(Q) Total Bot 0.313602D-07 -7.503621 -17.277725 Total V=0 0.211673D+09 8.325665 19.170552 Vib (Bot) 0.151571D-15 -15.819382 -36.425474 Vib (V=0) 0.102306D+01 0.009903 0.022803 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.325999D+07 6.513216 14.997234 Rotational 0.634667D+02 1.802546 4.150516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000708 -0.000001226 0.000000500 2 1 0.000000121 -0.000000210 -0.000002188 3 1 -0.000002023 -0.000000210 0.000000844 4 1 0.000001194 0.000001646 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002188 RMS 0.000001183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002200 RMS 0.000001442 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 A1 A2 R1 0.48278 R2 0.00330 0.48285 R3 0.00330 0.00326 0.48285 A1 0.00245 0.00243 -0.00431 0.06119 A2 0.00743 -0.00051 0.00817 -0.04274 0.09776 A3 -0.00055 0.00742 0.00818 -0.04274 -0.02883 D1 -0.00999 -0.00997 -0.00915 -0.00774 -0.00325 A3 D1 A3 0.09777 D1 -0.00327 0.01724 ITU= 0 Eigenvalues --- 0.02093 0.12531 0.12642 0.47967 0.47976 Eigenvalues --- 0.49037 Angle between quadratic step and forces= 3.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.82D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R2 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R3 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 A1 1.97686 0.00000 0.00000 0.00000 0.00000 1.97686 A2 1.97686 0.00000 0.00000 0.00000 0.00000 1.97686 A3 1.97686 0.00000 0.00000 0.00000 0.00000 1.97686 D1 -2.28218 0.00000 0.00000 0.00000 0.00000 -2.28218 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.483567D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.979 -DE/DX = 0.0 ! ! R2 R(1,3) 0.979 -DE/DX = 0.0 ! ! R3 R(1,4) 0.979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.2658 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.2658 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -130.7595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RM062X\CC-pVTZ\H3O1(1+)\ZDANOVSKAIA\24-Mar- 2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq\\2. H3O(+1)\\1,1\O,0.0321844261,-0.0557450612,0.0227578259\H,-0. 0030648177,0.0053084201,0.9992539618\H,0.9410840641,0.0053084201,-0.33 59741918\H,-0.4751392587,-0.8123484966,-0.3359741918\\Version=EM64L-G0 9RevD.01\State=1-A1\HF=-76.7014895\RMSD=4.175e-10\RMSF=1.183e-06\ZeroP oint=0.034414\Thermal=0.0373323\Dipole=0.2591226,-0.4488135,0.1832274\ DipoleDeriv=-0.4409354,-0.0548863,0.022139,-0.0548863,-0.3775582,-0.03 83458,0.0223428,-0.0386988,-0.4544782,0.3830015,-0.0421607,-0.0225591, -0.0421607,0.4316844,0.0390735,-0.0249231,0.0431681,0.6087323,0.569559 2,0.0265619,-0.0906889,0.0227619,0.4315994,-0.0528384,-0.0884542,-0.05 41603,0.4229389,0.4874472,0.0701693,0.0911039,0.0739692,0.5137114,0.05 21197,0.0911313,0.0495234,0.4229389\Polar=6.1862906,0.664243,5.4192888 ,-0.2695537,0.4668806,6.3893303\PG=C03V [C3(O1),3SGV(H1)]\NImag=0\\0.6 2825456,0.24538555,0.34490773,-0.10015653,0.17347619,0.69869917,-0.061 75763,-0.02940403,0.00440354,0.04958768,-0.02940403,-0.02780479,-0.007 62716,0.02003654,0.02645147,0.02333454,-0.04041660,-0.46759407,-0.0206 0612,0.03569085,0.47934154,-0.41389393,-0.04794429,0.14782641,0.007192 97,0.00444472,0.00053754,0.41863935,-0.01700415,-0.02780038,-0.0251900 3,0.00362534,-0.00045809,0.00343259,0.04032850,0.02645147,0.12890838,- 0.01425272,-0.11556018,0.03634501,0.00227381,-0.00584698,-0.15108559,0 .00699368,0.11028986,-0.15244726,-0.16795045,-0.05209800,0.00494912,0. 00492083,-0.00324148,-0.01199603,-0.02696342,-0.01415067,0.15942395,-0 .19889059,-0.28924705,-0.14061644,0.00574022,0.00178577,0.00125077,0.0 0309264,0.00178577,0.00499500,0.18998658,0.28566687,-0.05211097,-0.118 76429,-0.11556018,-0.02014168,-0.03033880,-0.00584698,0.00274953,0.014 75234,0.01109817,0.06948609,0.13434080,0.11028986\\-0.00000071,0.00000 123,-0.00000050,-0.00000012,0.00000021,0.00000219,0.00000202,0.0000002 1,-0.00000084,-0.00000119,-0.00000165,-0.00000084\\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 1 minutes 3.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:18:39 2017.