Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96898/Gau-11026.inp" -scrdir="/scratch/webmo-13362/96898/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11027. 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: 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. H2O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 1.05 B2 1.05 A1 109.47122 1 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 ! ! A1 A(2,1,3) 109.4712 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.121244 2 1 0 0.000000 0.857321 -0.484974 3 1 0 0.000000 -0.857321 -0.484974 --------------------------------------------------------------------- Rotational constants (GHZ): 768.2279737 341.1259186 236.2298226 Standard basis: CC-pVTZ (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.3722751177 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 58 RedAO= T EigKep= 4.77D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 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) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3462865. 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) = -76.4107772618 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.62368 -1.08761 -0.57099 -0.44659 -0.38476 Alpha virt. eigenvalues -- 0.04847 0.11384 0.38829 0.39918 0.56414 Alpha virt. eigenvalues -- 0.63839 0.66352 0.69354 0.69744 0.83580 Alpha virt. eigenvalues -- 0.99128 1.03854 1.23887 1.27856 1.75537 Alpha virt. eigenvalues -- 1.81271 1.88342 1.97426 2.06066 2.30673 Alpha virt. eigenvalues -- 2.55481 3.09089 3.18067 3.18842 3.22507 Alpha virt. eigenvalues -- 3.38677 3.43315 3.55288 3.57979 3.68345 Alpha virt. eigenvalues -- 3.69194 3.70194 3.89074 3.95560 3.99432 Alpha virt. eigenvalues -- 4.22816 4.32684 4.49421 4.79153 5.13798 Alpha virt. eigenvalues -- 5.43872 5.72331 6.15786 6.18633 6.27667 Alpha virt. eigenvalues -- 6.42470 6.49154 6.60857 6.66293 6.92089 Alpha virt. eigenvalues -- 7.04135 7.28017 10.87875 Condensed to atoms (all electrons): 1 2 3 1 O 7.922297 0.318843 0.318843 2 H 0.318843 0.433127 -0.031961 3 H 0.318843 -0.031961 0.433127 Mulliken charges: 1 1 O -0.559983 2 H 0.279991 3 H 0.279991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.5431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9367 Tot= 1.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5651 YY= -3.8462 ZZ= -6.3350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6496 YY= 2.0692 ZZ= -0.4196 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9389 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1894 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6221 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.0422 YYYY= -6.5011 ZZZZ= -7.2163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5862 XXZZ= -2.2683 YYZZ= -1.9033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.372275117694D+00 E-N=-1.974707130141D+02 KE= 7.581370746175D+01 Symmetry A1 KE= 6.785478237418D+01 Symmetry A2 KE=-1.246076746903D-20 Symmetry B1 KE= 4.558165790090D+00 Symmetry B2 KE= 3.400759297476D+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 0.053752873 0.000000000 0.038009021 2 1 0.010254412 0.000000000 -0.071515460 3 1 -0.064007285 0.000000000 0.033506439 ------------------------------------------------------------------- Cartesian Forces: Max 0.071515460 RMS 0.040515134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071515460 RMS 0.059562068 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 A1 R1 0.39877 R2 0.00000 0.39877 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.39877 0.39877 RFO step: Lambda=-2.62873409D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16300653 RMS(Int)= 0.00631791 Iteration 2 RMS(Cart)= 0.00486513 RMS(Int)= 0.00002066 Iteration 3 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.53D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.07152 0.00000 -0.16825 -0.16825 1.81596 R2 1.98421 -0.07152 0.00000 -0.16825 -0.16825 1.81596 A1 1.91063 -0.02035 0.00000 -0.10922 -0.10922 1.80141 Item Value Threshold Converged? Maximum Force 0.071515 0.000450 NO RMS Force 0.059562 0.000300 NO Maximum Displacement 0.164118 0.001800 NO RMS Displacement 0.160917 0.001200 NO Predicted change in Energy=-1.404462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.005118 0.000000 0.003619 2 1 0 0.057572 0.000000 0.963152 3 1 0 0.927259 0.000000 -0.266771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960966 0.000000 3 H 0.960966 1.506343 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119363 2 1 0 0.000000 0.753171 -0.477452 3 1 0 0.000000 -0.753171 -0.477452 --------------------------------------------------------------------- Rotational constants (GHZ): 792.6250426 441.9921409 283.7592447 Standard basis: CC-pVTZ (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1620553617 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 58 RedAO= T EigKep= 3.58D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/96898/Gau-11027.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) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3462865. 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) = -76.4251944679 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0041 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 0.004318884 0.000000000 0.003053912 2 1 -0.002449177 0.000000000 -0.001117209 3 1 -0.001869707 0.000000000 -0.001936704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004318884 RMS 0.002172362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330241 RMS 0.002700132 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= -1.44D-02 DEPred=-1.40D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D-01 7.8544D-01 Trust test= 1.03D+00 RLast= 2.62D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.40237 R2 0.00361 0.40237 A1 0.01795 0.01795 0.17065 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16794 0.39877 0.40869 RFO step: Lambda=-1.23662706D-04 EMin= 1.67940897D-01 Quartic linear search produced a step of -0.00152. Iteration 1 RMS(Cart)= 0.01366211 RMS(Int)= 0.00013153 Iteration 2 RMS(Cart)= 0.00012734 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81596 -0.00125 0.00026 -0.00456 -0.00431 1.81166 R2 1.81596 -0.00125 0.00026 -0.00456 -0.00431 1.81166 A1 1.80141 0.00433 0.00017 0.02598 0.02615 1.82756 Item Value Threshold Converged? Maximum Force 0.004330 0.000450 NO RMS Force 0.002700 0.000300 NO Maximum Displacement 0.013260 0.001800 NO RMS Displacement 0.013599 0.001200 NO Predicted change in Energy=-6.216187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011263 0.000000 0.007964 2 1 0 0.051074 0.000000 0.965824 3 1 0 0.927612 0.000000 -0.273788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.958687 0.000000 3 H 0.958687 1.518209 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117105 2 1 0 0.000000 0.759104 -0.468421 3 1 0 0.000000 -0.759104 -0.468421 --------------------------------------------------------------------- Rotational constants (GHZ): 823.4831975 435.1100287 284.6875307 Standard basis: CC-pVTZ (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1802547861 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 58 RedAO= T EigKep= 3.53D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/96898/Gau-11027.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) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3462865. 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) = -76.4252606295 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0040 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 -0.000019311 0.000000000 -0.000013655 2 1 -0.000230091 0.000000000 0.000345881 3 1 0.000249402 0.000000000 -0.000332225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345881 RMS 0.000195990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442507 RMS 0.000374896 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.62D-05 DEPred=-6.22D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0538D-02 Trust test= 1.06D+00 RLast= 2.68D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.41202 R2 0.01325 0.41202 A1 0.00942 0.00942 0.15180 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15115 0.39877 0.42592 RFO step: Lambda=-1.08924849D-06 EMin= 1.51148185D-01 Quartic linear search produced a step of 0.07594. Iteration 1 RMS(Cart)= 0.00190893 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81166 0.00034 -0.00033 0.00105 0.00073 1.81238 R2 1.81166 0.00034 -0.00033 0.00105 0.00073 1.81238 A1 1.82756 0.00044 0.00199 0.00086 0.00284 1.83040 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000375 0.000300 NO Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-8.694635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011724 0.000000 0.008290 2 1 0 0.050188 0.000000 0.966589 3 1 0 0.928038 0.000000 -0.274879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959071 0.000000 3 H 0.959071 1.520482 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116936 2 1 0 0.000000 0.760241 -0.467744 3 1 0 0.000000 -0.760241 -0.467744 --------------------------------------------------------------------- Rotational constants (GHZ): 825.8679872 433.8100758 284.4138234 Standard basis: CC-pVTZ (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1761959666 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 58 RedAO= T EigKep= 3.54D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/96898/Gau-11027.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) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3462865. 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) = -76.4252613342 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0041 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 0.000113083 0.000000000 0.000079962 2 1 0.000018452 0.000000000 -0.000146037 3 1 -0.000131535 0.000000000 0.000066076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146037 RMS 0.000083344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145180 RMS 0.000121234 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.05D-07 DEPred=-8.69D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 3.02D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.45379 R2 0.05503 0.45379 A1 0.03931 0.03931 0.15098 ITU= 0 1 1 0 Eigenvalues --- 0.14255 0.39877 0.51726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.15116044D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83865 0.16135 Iteration 1 RMS(Cart)= 0.00024607 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81238 -0.00015 -0.00012 -0.00016 -0.00027 1.81211 R2 1.81238 -0.00015 -0.00012 -0.00016 -0.00027 1.81211 A1 1.83040 -0.00004 -0.00046 0.00031 -0.00015 1.83025 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-4.303336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9591 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9591 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 104.8742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011724 0.000000 0.008290 2 1 0 0.050188 0.000000 0.966589 3 1 0 0.928038 0.000000 -0.274879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959071 0.000000 3 H 0.959071 1.520482 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116936 2 1 0 0.000000 0.760241 -0.467744 3 1 0 0.000000 -0.760241 -0.467744 --------------------------------------------------------------------- Rotational constants (GHZ): 825.8679872 433.8100758 284.4138234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.61267 -1.12736 -0.60173 -0.46619 -0.39339 Alpha virt. eigenvalues -- 0.06312 0.12767 0.41890 0.46443 0.54717 Alpha virt. eigenvalues -- 0.64427 0.66653 0.67316 0.72453 0.82262 Alpha virt. eigenvalues -- 0.97175 1.05288 1.34542 1.37093 1.81390 Alpha virt. eigenvalues -- 1.84223 1.85675 1.93830 2.00963 2.29664 Alpha virt. eigenvalues -- 2.65254 3.07302 3.20536 3.27654 3.35841 Alpha virt. eigenvalues -- 3.44383 3.55104 3.58147 3.64534 3.70073 Alpha virt. eigenvalues -- 3.75389 3.84588 4.01131 4.05534 4.24911 Alpha virt. eigenvalues -- 4.32975 4.50793 4.75058 4.85250 5.11355 Alpha virt. eigenvalues -- 5.61541 6.10613 6.41133 6.42056 6.49596 Alpha virt. eigenvalues -- 6.53188 6.58930 6.65568 6.75799 6.94618 Alpha virt. eigenvalues -- 7.28111 7.67130 12.20383 Condensed to atoms (all electrons): 1 2 3 1 O 7.817741 0.343981 0.343981 2 H 0.343981 0.448827 -0.045659 3 H 0.343981 -0.045659 0.448827 Mulliken charges: 1 1 O -0.505703 2 H 0.252851 3 H 0.252851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.3151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9578 Tot= 1.9578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3626 YY= -4.2761 ZZ= -6.1615 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4292 YY= 1.6573 ZZ= -0.2281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1229 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2619 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7617 YYYY= -6.0011 ZZZZ= -6.6365 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2765 XXZZ= -2.1196 YYZZ= -1.7670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.176195966584D+00 E-N=-1.992047055502D+02 KE= 7.611584405667D+01 Symmetry A1 KE= 6.794682132258D+01 Symmetry A2 KE= 3.588323792369D-20 Symmetry B1 KE= 4.546550015906D+00 Symmetry B2 KE= 3.622472718185D+00 B after Tr= -0.015508 0.000000 -0.010966 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 Variables: B1=0.95907099 B2=0.95907099 A1=104.87422112 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\CC-pVTZ\H2O1\ZDANOVSKAIA\24-Mar-2017 \0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\2. H2O\\0,1\O,0.01172 35549,0.,0.0082898052\H,0.0501877005,0.,0.9665891655\H,0.9280382382,0. ,-0.2748789706\\Version=EM64L-G09RevD.01\State=1-A1\HF=-76.4252613\RMS D=6.392e-09\RMSF=8.334e-05\Dipole=0.6289136,0.,0.4447091\Quadrupole=0. 2976772,-1.0626031,0.7649259,0.,-0.6607895,0.\PG=C02V [C2(O1),SGV(H2)] \\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 1 minutes 20.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:17:47 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-13362/96898/Gau-11027.chk" ------ 2. H2O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.011723555,0.,0.0082898052 H,0,0.0501877005,0.,0.9665891655 H,0,0.9280382382,0.,-0.2748789707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9591 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9591 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.8742 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 0.011724 0.000000 0.008290 2 1 0 0.050188 0.000000 0.966589 3 1 0 0.928038 0.000000 -0.274879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959071 0.000000 3 H 0.959071 1.520482 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116936 2 1 0 0.000000 0.760241 -0.467744 3 1 0 0.000000 -0.760241 -0.467744 --------------------------------------------------------------------- Rotational constants (GHZ): 825.8679872 433.8100758 284.4138234 Standard basis: CC-pVTZ (5D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1761959666 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 58 RedAO= T EigKep= 3.54D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/96898/Gau-11027.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) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3462865. 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) = -76.4252613342 A.U. after 1 cycles NFock= 1 Conv=0.41D-09 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=3441124. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.94D-15 1.11D-08 XBig12= 2.61D+00 9.47D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.94D-15 1.11D-08 XBig12= 2.72D-01 2.42D-01. 9 vectors produced by pass 2 Test12= 2.94D-15 1.11D-08 XBig12= 6.73D-03 3.84D-02. 9 vectors produced by pass 3 Test12= 2.94D-15 1.11D-08 XBig12= 4.75D-05 2.09D-03. 9 vectors produced by pass 4 Test12= 2.94D-15 1.11D-08 XBig12= 3.71D-07 2.73D-04. 8 vectors produced by pass 5 Test12= 2.94D-15 1.11D-08 XBig12= 1.36D-09 1.10D-05. 4 vectors produced by pass 6 Test12= 2.94D-15 1.11D-08 XBig12= 2.18D-12 5.33D-07. 1 vectors produced by pass 7 Test12= 2.94D-15 1.11D-08 XBig12= 6.21D-15 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 6.97 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) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.61267 -1.12736 -0.60173 -0.46619 -0.39339 Alpha virt. eigenvalues -- 0.06312 0.12767 0.41890 0.46443 0.54717 Alpha virt. eigenvalues -- 0.64427 0.66653 0.67316 0.72453 0.82262 Alpha virt. eigenvalues -- 0.97175 1.05288 1.34542 1.37093 1.81390 Alpha virt. eigenvalues -- 1.84223 1.85675 1.93830 2.00963 2.29664 Alpha virt. eigenvalues -- 2.65254 3.07302 3.20536 3.27654 3.35841 Alpha virt. eigenvalues -- 3.44383 3.55104 3.58147 3.64534 3.70073 Alpha virt. eigenvalues -- 3.75389 3.84588 4.01131 4.05534 4.24911 Alpha virt. eigenvalues -- 4.32975 4.50793 4.75058 4.85250 5.11355 Alpha virt. eigenvalues -- 5.61541 6.10613 6.41133 6.42056 6.49596 Alpha virt. eigenvalues -- 6.53188 6.58930 6.65568 6.75799 6.94618 Alpha virt. eigenvalues -- 7.28111 7.67130 12.20383 Condensed to atoms (all electrons): 1 2 3 1 O 7.817741 0.343981 0.343981 2 H 0.343981 0.448827 -0.045659 3 H 0.343981 -0.045659 0.448827 Mulliken charges: 1 1 O -0.505703 2 H 0.252851 3 H 0.252851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.530822 2 H 0.265411 3 H 0.265411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.3151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9578 Tot= 1.9578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3626 YY= -4.2761 ZZ= -6.1615 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4292 YY= 1.6573 ZZ= -0.2281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1229 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2619 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7617 YYYY= -6.0011 ZZZZ= -6.6365 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2765 XXZZ= -2.1196 YYZZ= -1.7670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.176195966584D+00 E-N=-1.992047053688D+02 KE= 7.611584395586D+01 Symmetry A1 KE= 6.794682127912D+01 Symmetry A2 KE= 3.522532580138D-32 Symmetry B1 KE= 4.546549978165D+00 Symmetry B2 KE= 3.622472698581D+00 Exact polarizability: 5.405 0.000 8.402 0.000 0.000 7.114 Approx polarizability: 5.341 0.000 9.006 0.000 0.000 7.607 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 --- -115.6114 -82.1812 -30.1659 -0.0025 -0.0018 0.0015 Low frequencies --- 1624.1869 3874.4475 3977.9405 Diagonal vibrational polarizability: 0.0000000 0.1069462 0.7863294 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 A1 B2 Frequencies -- 1624.1869 3874.4475 3977.9292 Red. masses -- 1.0825 1.0453 1.0822 Frc consts -- 1.6825 9.2454 10.0898 IR Inten -- 75.4298 9.3919 62.8849 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.56 0.43 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.56 -0.43 ------------------- - 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 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.18527 4.16021 6.34548 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 39.63536 20.81958 13.64969 Rotational constants (GHZ): 825.86799 433.81008 284.41382 Zero-point vibrational energy 56682.4 (Joules/Mol) 13.54743 (Kcal/Mol) Vibrational temperatures: 2336.84 5574.46 5723.35 (Kelvin) Zero-point correction= 0.021589 (Hartree/Particle) Thermal correction to Energy= 0.024425 Thermal correction to Enthalpy= 0.025369 Thermal correction to Gibbs Free Energy= 0.003955 Sum of electronic and zero-point Energies= -76.403672 Sum of electronic and thermal Energies= -76.400837 Sum of electronic and thermal Enthalpies= -76.399892 Sum of electronic and thermal Free Energies= -76.421307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.327 6.010 45.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.455 Vibrational 13.549 0.048 0.007 Q Log10(Q) Ln(Q) Total Bot 0.151689D-01 -1.819046 -4.188508 Total V=0 0.129204D+09 8.111276 18.676903 Vib (Bot) 0.117449D-09 -9.930150 -22.865016 Vib (V=0) 0.100039D+01 0.000171 0.000395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.429891D+02 1.633358 3.760947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000113087 0.000000000 0.000079964 2 1 0.000018451 0.000000000 -0.000146040 3 1 -0.000131538 0.000000000 0.000066076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146040 RMS 0.000083346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145183 RMS 0.000121236 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 A1 R1 0.55347 R2 -0.00476 0.55347 A1 0.02898 0.02898 0.15604 ITU= 0 Eigenvalues --- 0.15181 0.55294 0.55822 Angle between quadratic step and forces= 15.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024962 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.05D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81238 -0.00015 0.00000 -0.00025 -0.00025 1.81213 R2 1.81238 -0.00015 0.00000 -0.00025 -0.00025 1.81213 A1 1.83040 -0.00004 0.00000 -0.00019 -0.00019 1.83021 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.110432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9591 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9591 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 104.8742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RM062X\CC-pVTZ\H2O1\ZDANOVSKAIA\24-Mar-2017 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Fre q\\2. H2O\\0,1\O,0.011723555,0.,0.0082898052\H,0.0501877005,0.,0.96658 91655\H,0.9280382382,0.,-0.2748789707\\Version=EM64L-G09RevD.01\State= 1-A1\HF=-76.4252613\RMSD=4.120e-10\RMSF=8.335e-05\ZeroPoint=0.0215892\ Thermal=0.0244247\Dipole=0.6289136,0.,0.4447091\DipoleDeriv=-0.4242016 ,0.,0.0644107,0.,-0.6985181,0.,0.0644107,0.,-0.4697468,0.2729161,0.,-0 .0592045,0.,0.349259,0.,-0.0482091,0.,0.1740581,0.1512855,0.,-0.005206 2,0.,0.349259,0.,-0.0162016,0.,0.2956887\Polar=7.5430367,0.,5.404553,- 0.6071287,0.,7.9723415\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.54382937,0. ,-0.00090545,-0.11067596,0.,0.62208909,-0.04484492,0.,-0.05478321,0.04 711895,0.,0.00045272,0.,0.,-0.00035515,0.00489660,0.,-0.53811430,0.005 03946,0.,0.55446247,-0.49898444,0.,0.16545917,-0.00227403,0.,-0.009936 06,0.50125847,0.,0.00045272,0.,0.,-0.00009757,0.,0.,-0.00035515,0.1057 7936,0.,-0.08397478,0.04974374,0.,-0.01634817,-0.15552310,0.,0.1003229 5\\-0.00011309,0.,-0.00007996,-0.00001845,0.,0.00014604,0.00013154,0., -0.00006608\\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 52.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:17:53 2017.