Entering Gaussian System, Link 0=/usr/local/g16/g16 Initial command: /usr/local/g16/l1.exe "/scratch2/webmo-7009/15960/Gau-81901.inp" -scrdir="/scratch2/webmo-7009/15960/" Entering Link 1 = /usr/local/g16/l1.exe PID= 81902. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Oct-2022 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311++G(2d,p) OPT=vtight FREQ EmpiricalDispersion=GD3 NOSYMM ETRY ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1112,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1112,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- 2wat-6311ppG2dp-b3lyp-d3-opfr ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. H -0.43755 -0.3944 0.76184 H -0.43 0.8529 -0.12258 O 2.83628 0.06679 0.14315 H 1.86727 0.03697 0.08186 H 3.15093 -0.47229 -0.5878 Add virtual bond connecting atoms H5 and O1 Dist= 3.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.963 estimate D2E/DX2 ! ! R2 R(1,3) 0.963 estimate D2E/DX2 ! ! R3 R(1,5) 1.8694 estimate D2E/DX2 ! ! R4 R(4,5) 0.9714 estimate D2E/DX2 ! ! R5 R(4,6) 0.9612 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.1021 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.2954 estimate D2E/DX2 ! ! A3 A(3,1,5) 115.7258 estimate D2E/DX2 ! ! A4 A(5,4,6) 105.1505 estimate D2E/DX2 ! ! A5 L(1,5,4,6,-1) 181.2637 estimate D2E/DX2 ! ! A6 L(1,5,4,6,-2) 180.2529 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 128.4102 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 117.642 estimate D2E/DX2 ! ! D3 D(3,1,4,6) -119.5183 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 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 -0.437548 -0.394398 0.761839 3 1 0 -0.430000 0.852901 -0.122575 4 8 0 2.836281 0.066787 0.143149 5 1 0 1.867270 0.036971 0.081863 6 1 0 3.150933 -0.472293 -0.587804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963014 0.000000 3 H 0.962998 1.529052 0.000000 4 O 2.840676 3.363544 3.370041 0.000000 5 H 1.869429 2.441441 2.446423 0.971405 0.000000 6 H 3.239900 3.834684 3.846512 0.961200 1.534795 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.0735418 6.6931346 6.6839907 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.9622174349 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.9610342176 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.03D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.928859943 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16329 -19.09742 -1.05238 -0.98596 -0.57048 Alpha occ. eigenvalues -- -0.51407 -0.43429 -0.36776 -0.34867 -0.29160 Alpha virt. eigenvalues -- -0.03522 0.01243 0.02195 0.06644 0.12656 Alpha virt. eigenvalues -- 0.13148 0.13241 0.15690 0.17087 0.18721 Alpha virt. eigenvalues -- 0.21016 0.21565 0.22318 0.24935 0.29305 Alpha virt. eigenvalues -- 0.33175 0.48164 0.52821 0.54600 0.62659 Alpha virt. eigenvalues -- 0.93663 0.95272 1.00409 1.02018 1.02490 Alpha virt. eigenvalues -- 1.05578 1.11177 1.11308 1.18706 1.20445 Alpha virt. eigenvalues -- 1.26035 1.31264 1.37523 1.43489 1.62253 Alpha virt. eigenvalues -- 1.67452 1.70171 1.71075 1.75903 1.96790 Alpha virt. eigenvalues -- 1.98177 2.06806 2.09988 2.15054 2.32718 Alpha virt. eigenvalues -- 2.38969 2.45164 2.51849 2.52849 2.61100 Alpha virt. eigenvalues -- 2.81480 2.92778 2.99073 3.10147 4.94574 Alpha virt. eigenvalues -- 4.96387 5.38503 5.42206 5.81634 5.88448 Alpha virt. eigenvalues -- 6.75845 6.79684 6.80270 6.82994 6.84200 Alpha virt. eigenvalues -- 6.88990 6.94901 6.98206 7.05856 7.18619 Alpha virt. eigenvalues -- 49.83703 49.91669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.032765 0.303504 0.303562 0.010149 -0.066727 0.001518 2 H 0.303504 0.423997 -0.020978 -0.001285 0.004676 0.000618 3 H 0.303562 -0.020978 0.423825 -0.001191 0.004632 0.000642 4 O 0.010149 -0.001285 -0.001191 8.008734 0.310182 0.290305 5 H -0.066727 0.004676 0.004632 0.310182 0.414620 -0.028270 6 H 0.001518 0.000618 0.000642 0.290305 -0.028270 0.473386 Mulliken charges: 1 1 O -0.584770 2 H 0.289468 3 H 0.289509 4 O -0.616894 5 H 0.360887 6 H 0.261801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.005794 4 O 0.005794 Electronic spatial extent (au): = 320.9057 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2774 Y= -0.1886 Z= -0.2736 Tot= 3.2942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1265 YY= -12.4266 ZZ= -12.8887 XY= -3.9375 XZ= -5.5367 YZ= -0.3732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9792 YY= 2.7207 ZZ= 2.2585 XY= -3.9375 XZ= -5.5367 YZ= -0.3732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.1738 YYY= -0.4572 ZZZ= -2.5474 XYY= -20.7228 XXY= -11.4484 XXZ= -16.2528 XZZ= -19.2779 YZZ= -1.1479 YYZ= -1.2048 XYZ= 2.9290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.1274 YYYY= -14.7548 ZZZZ= -15.5309 XXXY= -38.1394 XXXZ= -55.6123 YYYX= -3.4164 YYYZ= -0.2958 ZZZX= -7.7770 ZZZY= -0.2873 XXYY= -61.5263 XXZZ= -58.2024 YYZZ= -5.0125 XXYZ= 7.4844 YYXZ= -2.8038 ZZXY= -1.1740 N-N= 3.696103421758D+01 E-N=-4.357291548851D+02 KE= 1.524495392692D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002267874 -0.000139770 -0.000151611 2 1 0.000287687 -0.001248669 0.000960644 3 1 0.000339163 0.001332861 -0.000876109 4 8 0.000450234 0.000499594 0.000741952 5 1 0.000716082 -0.000014398 -0.000067401 6 1 0.000474708 -0.000429619 -0.000607476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267874 RMS 0.000840269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642798 RMS 0.000864947 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54830 R2 0.00000 0.54834 R3 0.00000 0.00000 0.05389 R4 0.00000 0.00000 0.00000 0.53091 R5 0.00000 0.00000 0.00000 0.00000 0.55216 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.01407 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 A6 0.01407 D1 0.00000 0.01518 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01354 0.01407 0.03802 0.05389 Eigenvalues --- 0.13669 0.16000 0.16000 0.53091 0.54830 Eigenvalues --- 0.54834 0.55216 RFO step: Lambda=-1.00180406D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02059984 RMS(Int)= 0.00025494 Iteration 2 RMS(Cart)= 0.00029272 RMS(Int)= 0.00003358 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81983 0.00114 0.00000 0.00208 0.00208 1.82191 R2 1.81980 0.00114 0.00000 0.00208 0.00208 1.82188 R3 3.53271 0.00164 0.00000 0.03044 0.03044 3.56315 R4 1.83569 0.00093 0.00000 0.00176 0.00176 1.83745 R5 1.81640 0.00086 0.00000 0.00155 0.00155 1.81796 A1 1.83438 0.00138 0.00000 0.01034 0.01029 1.84466 A2 2.01228 -0.00058 0.00000 -0.00357 -0.00356 2.00873 A3 2.01980 -0.00076 0.00000 -0.00397 -0.00399 2.01581 A4 1.83522 0.00037 0.00000 0.00232 0.00232 1.83755 A5 3.16365 0.00062 0.00000 0.03729 0.03731 3.20095 A6 3.14601 0.00001 0.00000 0.00093 0.00093 3.14694 D1 2.24118 -0.00018 0.00000 0.00095 0.00090 2.24208 D2 2.05324 -0.00029 0.00000 0.00742 0.00735 2.06059 D3 -2.08599 0.00032 0.00000 0.00491 0.00498 -2.08101 Item Value Threshold Converged? Maximum Force 0.001643 0.000002 NO RMS Force 0.000865 0.000001 NO Maximum Displacement 0.047182 0.000006 NO RMS Displacement 0.020544 0.000004 NO Predicted change in Energy=-5.028855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.014980 0.001009 0.002009 2 1 0 -0.444764 -0.392786 0.769948 3 1 0 -0.436123 0.859520 -0.120805 4 8 0 2.837489 0.065454 0.144194 5 1 0 1.869413 0.022765 0.063932 6 1 0 3.175901 -0.465994 -0.582806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964115 0.000000 3 H 0.964098 1.536810 0.000000 4 O 2.856737 3.372645 3.378950 0.000000 5 H 1.885535 2.454904 2.459631 0.972335 0.000000 6 H 3.277471 3.865813 3.875196 0.962022 1.537551 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.6535626 6.6185536 6.6080651 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.8293415716 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.8281661987 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.05D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.009182 0.001416 0.002868 Rot= 1.000000 -0.000248 -0.000172 0.000310 Ang= -0.05 deg. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.928930165 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001949371 -0.000131059 -0.000152002 2 1 0.000414562 0.000137535 -0.000084961 3 1 0.000441503 -0.000115766 0.000093723 4 8 -0.000434756 -0.000013576 -0.000001307 5 1 0.001481456 0.000110117 0.000144575 6 1 0.000046606 0.000012749 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949371 RMS 0.000608948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098911 RMS 0.000372340 Search for a local minimum. Step number 2 out of a maximum of 24 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 DE= -7.02D-05 DEPred=-5.03D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 5.0454D-01 1.5156D-01 Trust test= 1.40D+00 RLast= 5.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57072 R2 0.02240 0.57072 R3 -0.00544 -0.00545 0.03192 R4 0.02165 0.02163 -0.00321 0.55164 R5 0.01096 0.01095 -0.00631 0.01091 0.55695 A1 0.00923 0.00921 -0.01653 0.01016 0.00227 A2 -0.00380 -0.00379 0.00549 -0.00407 -0.00114 A3 -0.00127 -0.00126 0.00727 -0.00184 0.00047 A4 0.00280 0.00279 -0.00347 0.00295 0.00093 A5 0.00607 0.00607 -0.00410 0.00610 0.00256 A6 0.00008 0.00008 -0.00013 0.00009 0.00002 D1 0.00330 0.00330 0.00107 0.00303 0.00191 D2 -0.00976 -0.00975 -0.00387 -0.00888 -0.00575 D3 0.00969 0.00968 0.00350 0.00884 0.00565 A1 A2 A3 A4 A5 A1 0.15502 A2 0.00124 0.15975 A3 0.00375 -0.00115 0.15799 A4 -0.00056 0.00007 0.00068 0.16002 A5 0.00089 -0.00051 0.00044 0.00044 0.01542 A6 -0.00003 0.00001 0.00003 -0.00000 0.00001 D1 0.00251 -0.00093 -0.00075 0.00064 0.00111 D2 -0.00784 0.00288 0.00242 -0.00196 -0.00335 D3 0.00758 -0.00279 -0.00230 0.00191 0.00328 A6 D1 D2 D3 A6 0.01407 D1 0.00002 0.01551 D2 -0.00006 -0.00094 0.00488 D3 0.00006 0.00096 -0.00265 0.00502 ITU= 1 0 Eigenvalues --- 0.00229 0.01132 0.01407 0.03031 0.04259 Eigenvalues --- 0.13965 0.15688 0.16018 0.53512 0.54832 Eigenvalues --- 0.55126 0.61746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.49362005D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07750 -1.07750 Iteration 1 RMS(Cart)= 0.02095526 RMS(Int)= 0.00024078 Iteration 2 RMS(Cart)= 0.00024274 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82191 -0.00031 0.00224 -0.00242 -0.00018 1.82173 R2 1.82188 -0.00031 0.00224 -0.00242 -0.00018 1.82170 R3 3.56315 0.00110 0.03280 0.01283 0.04563 3.60877 R4 1.83745 -0.00039 0.00189 -0.00247 -0.00058 1.83687 R5 1.81796 0.00001 0.00167 -0.00107 0.00060 1.81856 A1 1.84466 0.00024 0.01108 -0.00786 0.00305 1.84771 A2 2.00873 -0.00016 -0.00383 -0.00282 -0.00665 2.00208 A3 2.01581 -0.00041 -0.00430 -0.00386 -0.00822 2.00759 A4 1.83755 0.00008 0.00250 -0.00076 0.00174 1.83929 A5 3.20095 0.00012 0.04020 -0.00936 0.03089 3.23185 A6 3.14694 0.00001 0.00100 -0.00004 0.00096 3.14789 D1 2.24208 -0.00032 0.00097 -0.01314 -0.01230 2.22978 D2 2.06059 0.00010 0.00792 0.00944 0.01716 2.07775 D3 -2.08101 -0.00008 0.00536 -0.00472 0.00085 -2.08016 Item Value Threshold Converged? Maximum Force 0.001099 0.000002 NO RMS Force 0.000372 0.000001 NO Maximum Displacement 0.045594 0.000006 NO RMS Displacement 0.020895 0.000004 NO Predicted change in Energy=-3.239743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033411 -0.000463 0.001102 2 1 0 -0.453622 -0.387537 0.777585 3 1 0 -0.443074 0.864164 -0.116786 4 8 0 2.841354 0.063233 0.145288 5 1 0 1.875661 0.009778 0.048227 6 1 0 3.200028 -0.459207 -0.578943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964018 0.000000 3 H 0.964003 1.538430 0.000000 4 O 2.879083 3.385241 3.390817 0.000000 5 H 1.909681 2.472930 2.476638 0.972029 0.000000 6 H 3.316930 3.898008 3.903472 0.962341 1.538583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.2181400 6.5196975 6.5095167 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.6795480829 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.6783806579 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.07D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.009622 -0.001550 -0.000506 Rot= 1.000000 -0.000326 0.000118 0.000161 Ang= -0.04 deg. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.928975622 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001027801 -0.000331137 -0.000459625 2 1 0.000282669 0.000395215 -0.000081205 3 1 0.000288646 -0.000199587 0.000348559 4 8 -0.000521745 -0.000188355 -0.000282810 5 1 0.001161273 0.000164950 0.000260116 6 1 -0.000183041 0.000158914 0.000214964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161273 RMS 0.000459510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710272 RMS 0.000321148 Search for a local minimum. Step number 3 out of a maximum of 24 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 DE= -4.55D-05 DEPred=-3.24D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 5.0454D-01 1.8022D-01 Trust test= 1.40D+00 RLast= 6.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57605 R2 0.02770 0.57598 R3 -0.00016 -0.00022 0.02398 R4 0.03019 0.03013 0.00774 0.56521 R5 0.01699 0.01694 -0.00158 0.02101 0.56378 A1 0.01805 0.01798 -0.00362 0.02397 0.01291 A2 -0.00381 -0.00379 0.01592 -0.00572 0.00003 A3 -0.00060 -0.00058 0.01987 -0.00262 0.00259 A4 0.00575 0.00573 -0.00159 0.00802 0.00426 A5 0.01003 0.01000 -0.00325 0.01314 0.00682 A6 0.00022 0.00022 -0.00005 0.00033 0.00018 D1 0.00475 0.00474 0.00369 0.00522 0.00371 D2 -0.01123 -0.01121 -0.00144 -0.01189 -0.00700 D3 0.01131 0.01129 0.00101 0.01214 0.00706 A1 A2 A3 A4 A5 A1 0.16890 A2 -0.00165 0.15179 A3 0.00160 -0.01024 0.14770 A4 0.00484 0.00103 0.00216 0.16162 A5 0.00857 0.00202 0.00385 0.00244 0.01768 A6 0.00023 0.00006 0.00011 0.00007 0.00010 D1 0.00465 -0.00178 -0.00153 0.00157 0.00249 D2 -0.01140 -0.00013 -0.00120 -0.00244 -0.00350 D3 0.01146 0.00038 0.00153 0.00245 0.00351 A6 D1 D2 D3 A6 0.01407 D1 0.00007 0.01583 D2 -0.00008 -0.00166 0.00415 D3 0.00008 0.00174 -0.00191 0.00426 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00937 0.01407 0.02060 0.05001 Eigenvalues --- 0.14317 0.15598 0.16206 0.53664 0.54832 Eigenvalues --- 0.55258 0.64926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.25175111D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08302 -2.00000 0.91698 Iteration 1 RMS(Cart)= 0.01532884 RMS(Int)= 0.00019214 Iteration 2 RMS(Cart)= 0.00014367 RMS(Int)= 0.00011571 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82173 -0.00035 -0.00211 0.00164 -0.00047 1.82126 R2 1.82170 -0.00034 -0.00210 0.00165 -0.00045 1.82125 R3 3.60877 0.00046 0.02151 0.02956 0.05106 3.65984 R4 1.83687 -0.00071 -0.00224 -0.00037 -0.00261 1.83426 R5 1.81856 -0.00032 -0.00077 0.00032 -0.00045 1.81811 A1 1.84771 -0.00013 -0.00613 0.00293 -0.00341 1.84431 A2 2.00208 -0.00005 -0.00394 -0.00820 -0.01242 1.98966 A3 2.00759 -0.00030 -0.00525 -0.00958 -0.01499 1.99260 A4 1.83929 -0.00013 -0.00024 -0.00009 -0.00033 1.83896 A5 3.23185 -0.00017 -0.00075 0.00879 0.00805 3.23990 A6 3.14789 -0.00001 0.00019 -0.00053 -0.00034 3.14755 D1 2.22978 -0.00038 -0.01414 -0.01534 -0.02930 2.20048 D2 2.07775 0.00021 0.01185 0.00945 0.02125 2.09900 D3 -2.08016 -0.00020 -0.00365 -0.00321 -0.00681 -2.08698 Item Value Threshold Converged? Maximum Force 0.000710 0.000002 NO RMS Force 0.000321 0.000001 NO Maximum Displacement 0.033736 0.000006 NO RMS Displacement 0.015276 0.000004 NO Predicted change in Energy=-1.065537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.051263 -0.005266 -0.004282 2 1 0 -0.460677 -0.381660 0.782838 3 1 0 -0.447636 0.866547 -0.112309 4 8 0 2.848303 0.061580 0.145942 5 1 0 1.884841 0.004316 0.042876 6 1 0 3.213367 -0.455548 -0.578592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963769 0.000000 3 H 0.963763 1.536060 0.000000 4 O 2.904225 3.398742 3.402629 0.000000 5 H 1.936702 2.489573 2.491581 0.970650 0.000000 6 H 3.345205 3.918871 3.920242 0.962103 1.537100 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.8278224 6.4158841 6.4077083 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5330514301 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5318893203 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.08D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.007054 -0.005540 -0.005784 Rot= 1.000000 -0.000156 0.000524 -0.000260 Ang= -0.07 deg. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929004694 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000372137 -0.000263693 -0.000399816 2 1 0.000249771 0.000055564 0.000133189 3 1 0.000244225 0.000103578 0.000105160 4 8 0.000074876 0.000003051 -0.000028901 5 1 -0.000130117 0.000093366 0.000172192 6 1 -0.000066618 0.000008134 0.000018176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399816 RMS 0.000182437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335949 RMS 0.000149200 Search for a local minimum. Step number 4 out of a maximum of 24 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= -2.91D-05 DEPred=-1.07D-05 R= 2.73D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 5.0454D-01 1.9960D-01 Trust test= 2.73D+00 RLast= 6.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57059 R2 0.02228 0.57060 R3 0.00288 0.00280 0.03273 R4 0.02056 0.02056 0.01142 0.54882 R5 0.01205 0.01203 0.00289 0.01216 0.55962 A1 0.00869 0.00869 0.00749 0.00677 0.00544 A2 -0.00909 -0.00902 0.02750 -0.01754 -0.00429 A3 -0.00726 -0.00718 0.03241 -0.01689 -0.00297 A4 0.00369 0.00368 0.00248 0.00381 0.00276 A5 0.00790 0.00788 0.00142 0.00866 0.00531 A6 0.00013 0.00013 0.00037 0.00008 0.00013 D1 0.00282 0.00283 0.00619 0.00149 0.00210 D2 -0.01102 -0.01101 -0.00123 -0.01129 -0.00658 D3 0.01109 0.01108 0.00118 0.01145 0.00667 A1 A2 A3 A4 A5 A1 0.15619 A2 -0.00855 0.14539 A3 -0.00764 -0.01837 0.13748 A4 0.00260 -0.00003 0.00054 0.16142 A5 0.00640 0.00125 0.00250 0.00234 0.01772 A6 0.00021 0.00008 0.00009 0.00011 0.00015 D1 0.00183 -0.00376 -0.00405 0.00103 0.00197 D2 -0.01033 0.00089 -0.00005 -0.00213 -0.00321 D3 0.01054 -0.00046 0.00055 0.00222 0.00331 A6 D1 D2 D3 A6 0.01408 D1 0.00005 0.01515 D2 -0.00006 -0.00143 0.00428 D3 0.00007 0.00154 -0.00202 0.00436 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00734 0.01408 0.01598 0.05846 Eigenvalues --- 0.14020 0.15528 0.16172 0.53417 0.54832 Eigenvalues --- 0.55246 0.61817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.90620030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90355 -1.66496 1.05609 -0.29468 Iteration 1 RMS(Cart)= 0.00501812 RMS(Int)= 0.00007858 Iteration 2 RMS(Cart)= 0.00005655 RMS(Int)= 0.00005391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82126 -0.00002 0.00033 -0.00024 0.00009 1.82135 R2 1.82125 -0.00002 0.00034 -0.00025 0.00009 1.82134 R3 3.65984 -0.00012 0.02037 -0.00421 0.01616 3.67600 R4 1.83426 0.00001 -0.00140 0.00091 -0.00049 1.83378 R5 1.81811 -0.00004 -0.00041 0.00037 -0.00003 1.81808 A1 1.84431 0.00012 -0.00237 0.00099 -0.00148 1.84283 A2 1.98966 -0.00015 -0.00721 -0.00266 -0.01000 1.97966 A3 1.99260 -0.00034 -0.00846 -0.00284 -0.01138 1.98122 A4 1.83896 -0.00010 -0.00094 0.00013 -0.00081 1.83815 A5 3.23990 -0.00013 -0.00525 0.00066 -0.00458 3.23532 A6 3.14755 -0.00002 -0.00077 -0.00106 -0.00182 3.14573 D1 2.20048 -0.00032 -0.01684 -0.00459 -0.02135 2.17914 D2 2.09900 0.00008 0.00830 -0.00092 0.00735 2.10634 D3 -2.08698 -0.00009 -0.00533 -0.00397 -0.00928 -2.09626 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000149 0.000001 NO Maximum Displacement 0.012144 0.000006 NO RMS Displacement 0.005022 0.000004 NO Predicted change in Energy=-3.362055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057689 -0.008824 -0.008925 2 1 0 -0.460074 -0.380165 0.784253 3 1 0 -0.445795 0.867561 -0.110196 4 8 0 2.850125 0.062373 0.145861 5 1 0 1.886791 0.004838 0.044178 6 1 0 3.213578 -0.455816 -0.578700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963814 0.000000 3 H 0.963812 1.535273 0.000000 4 O 2.912801 3.400117 3.402495 0.000000 5 H 1.945253 2.490725 2.491802 0.970392 0.000000 6 H 3.350468 3.919066 3.919417 0.962084 1.536406 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.4832664 6.3842882 6.3775241 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4877093202 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.4865464946 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.08D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.002897 -0.004167 -0.005314 Rot= 1.000000 0.000187 0.000440 -0.000457 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929013990 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000202587 -0.000140682 -0.000225271 2 1 0.000245782 -0.000033300 0.000105841 3 1 0.000240334 0.000104755 0.000011563 4 8 0.000119854 0.000034233 0.000021592 5 1 -0.000385047 0.000042494 0.000090104 6 1 -0.000018335 -0.000007502 -0.000003829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385047 RMS 0.000154158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304889 RMS 0.000150425 Search for a local minimum. Step number 5 out of a maximum of 24 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= -9.30D-06 DEPred=-3.36D-06 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 5.0454D-01 1.0011D-01 Trust test= 2.77D+00 RLast= 3.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56752 R2 0.01921 0.56755 R3 -0.00227 -0.00230 0.04044 R4 0.01642 0.01642 -0.00006 0.54551 R5 0.00856 0.00856 -0.00322 0.00821 0.55604 A1 0.00058 0.00061 -0.00332 -0.00269 -0.00233 A2 -0.01260 -0.01249 0.02406 -0.02226 -0.00908 A3 -0.01102 -0.01090 0.02595 -0.02104 -0.00806 A4 0.00178 0.00178 -0.00252 0.00226 0.00067 A5 0.00596 0.00595 -0.00644 0.00785 0.00312 A6 -0.00000 -0.00000 0.00012 -0.00007 -0.00005 D1 0.00218 0.00218 0.00123 0.00197 0.00121 D2 -0.01192 -0.01190 0.00204 -0.01324 -0.00697 D3 0.01184 0.01182 -0.00221 0.01318 0.00689 A1 A2 A3 A4 A5 A1 0.14067 A2 -0.01653 0.12466 A3 -0.01643 -0.04241 0.11012 A4 -0.00168 -0.00633 -0.00618 0.15969 A5 0.00157 -0.00715 -0.00614 0.00050 0.01607 A6 -0.00013 -0.00068 -0.00077 -0.00011 -0.00012 D1 -0.00020 -0.01065 -0.01122 -0.00019 0.00087 D2 -0.01030 0.00522 0.00422 -0.00184 -0.00329 D3 0.01017 -0.00533 -0.00433 0.00175 0.00315 A6 D1 D2 D3 A6 0.01405 D1 -0.00017 0.01413 D2 0.00006 -0.00121 0.00470 D3 -0.00007 0.00114 -0.00233 0.00456 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00460 0.01348 0.01420 0.04441 Eigenvalues --- 0.13610 0.14895 0.16072 0.53493 0.54832 Eigenvalues --- 0.55185 0.60355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.27762861D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.45879 -1.56067 0.13537 -0.03349 0.00000 Iteration 1 RMS(Cart)= 0.00770774 RMS(Int)= 0.00022680 Iteration 2 RMS(Cart)= 0.00013128 RMS(Int)= 0.00017724 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82135 -0.00000 0.00017 -0.00011 0.00006 1.82140 R2 1.82134 -0.00000 0.00018 -0.00011 0.00006 1.82140 R3 3.67600 -0.00028 0.01990 -0.00845 0.01144 3.68744 R4 1.83378 0.00010 -0.00046 0.00016 -0.00030 1.83348 R5 1.81808 -0.00000 0.00002 -0.00004 -0.00003 1.81805 A1 1.84283 0.00020 -0.00171 0.00058 -0.00152 1.84131 A2 1.97966 -0.00016 -0.01354 -0.00213 -0.01600 1.96366 A3 1.98122 -0.00030 -0.01534 -0.00224 -0.01782 1.96340 A4 1.83815 -0.00004 -0.00109 0.00001 -0.00108 1.83706 A5 3.23532 -0.00001 -0.00647 0.00468 -0.00175 3.23357 A6 3.14573 -0.00001 -0.00259 -0.00074 -0.00333 3.14240 D1 2.17914 -0.00025 -0.02857 -0.00372 -0.03215 2.14699 D2 2.10634 0.00003 0.00913 -0.00011 0.00879 2.11513 D3 -2.09626 -0.00004 -0.01281 -0.00366 -0.01625 -2.11250 Item Value Threshold Converged? Maximum Force 0.000305 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.013677 0.000006 NO RMS Displacement 0.007763 0.000004 NO Predicted change in Energy=-6.202193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.064927 -0.014113 -0.016106 2 1 0 -0.455264 -0.378353 0.786368 3 1 0 -0.439373 0.869405 -0.106575 4 8 0 2.848316 0.064579 0.145870 5 1 0 1.885384 0.004126 0.043585 6 1 0 3.212801 -0.455675 -0.576671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963845 0.000000 3 H 0.963846 1.534437 0.000000 4 O 2.918803 3.394122 3.394167 0.000000 5 H 1.951309 2.485286 2.485105 0.970235 0.000000 6 H 3.354506 3.913892 3.913464 0.962070 1.535633 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.5237605 6.3662020 6.3613729 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4630405479 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.4618738041 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.08D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.005733 -0.006230 -0.008405 Rot= 0.999999 0.000384 0.000737 -0.000818 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929023663 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001149 -0.000017516 -0.000037181 2 1 0.000190327 -0.000135260 0.000094603 3 1 0.000189282 0.000128138 -0.000092706 4 8 0.000129904 0.000041041 0.000049924 5 1 -0.000570683 0.000000765 0.000006256 6 1 0.000062319 -0.000017169 -0.000020896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570683 RMS 0.000162854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376998 RMS 0.000163865 Search for a local minimum. Step number 6 out of a maximum of 24 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 6 DE= -9.67D-06 DEPred=-6.20D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 5.0454D-01 1.3738D-01 Trust test= 1.56D+00 RLast= 4.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56945 R2 0.02114 0.56947 R3 -0.00513 -0.00516 0.03182 R4 0.01937 0.01936 -0.00098 0.54922 R5 0.00995 0.00994 -0.00612 0.01073 0.55716 A1 0.00132 0.00134 -0.00813 -0.00051 -0.00164 A2 -0.01515 -0.01504 0.01475 -0.02234 -0.01138 A3 -0.01257 -0.01246 0.01509 -0.01924 -0.00943 A4 0.00346 0.00345 -0.00837 0.00634 0.00223 A5 0.00852 0.00849 -0.01220 0.01302 0.00543 A6 0.00006 0.00006 -0.00048 0.00021 0.00001 D1 0.00387 0.00387 -0.00260 0.00557 0.00277 D2 -0.01385 -0.01382 0.00394 -0.01629 -0.00853 D3 0.01381 0.01378 -0.00465 0.01646 0.00848 A1 A2 A3 A4 A5 A1 0.14020 A2 -0.01940 0.11514 A3 -0.01794 -0.05333 0.09825 A4 0.00018 -0.00971 -0.00824 0.16219 A5 0.00437 -0.01060 -0.00791 0.00380 0.02044 A6 -0.00006 -0.00115 -0.00119 -0.00005 -0.00001 D1 0.00207 -0.01427 -0.01411 0.00181 0.00355 D2 -0.01234 0.00701 0.00531 -0.00348 -0.00548 D3 0.01225 -0.00751 -0.00578 0.00342 0.00542 A6 D1 D2 D3 A6 0.01404 D1 -0.00014 0.01513 D2 0.00000 -0.00232 0.00581 D3 -0.00002 0.00228 -0.00349 0.00575 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00340 0.01237 0.01425 0.03381 Eigenvalues --- 0.13439 0.14702 0.16524 0.53517 0.54832 Eigenvalues --- 0.55209 0.61300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.06430728D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.67946 0.00000 -0.94171 0.26225 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00989958 RMS(Int)= 0.00024579 Iteration 2 RMS(Cart)= 0.00012290 RMS(Int)= 0.00020522 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82140 0.00005 0.00022 -0.00015 0.00007 1.82147 R2 1.82140 0.00005 0.00023 -0.00015 0.00007 1.82148 R3 3.68744 -0.00038 0.00536 -0.00867 -0.00331 3.68413 R4 1.83348 0.00020 0.00015 0.00005 0.00021 1.83368 R5 1.81805 0.00005 0.00008 -0.00009 -0.00002 1.81803 A1 1.84131 0.00026 -0.00115 0.00061 -0.00098 1.84033 A2 1.96366 -0.00015 -0.01441 -0.00115 -0.01592 1.94774 A3 1.96340 -0.00023 -0.01591 -0.00118 -0.01735 1.94605 A4 1.83706 0.00009 -0.00120 0.00057 -0.00063 1.83644 A5 3.23357 0.00012 -0.00641 0.00813 0.00177 3.23535 A6 3.14240 -0.00000 -0.00341 -0.00014 -0.00355 3.13885 D1 2.14699 -0.00015 -0.02867 -0.00171 -0.03022 2.11677 D2 2.11513 -0.00003 0.00539 0.00102 0.00613 2.12126 D3 -2.11250 0.00002 -0.01556 -0.00161 -0.01689 -2.12939 Item Value Threshold Converged? Maximum Force 0.000377 0.000002 NO RMS Force 0.000164 0.000001 NO Maximum Displacement 0.018674 0.000006 NO RMS Displacement 0.009973 0.000004 NO Predicted change in Energy=-5.194189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.068789 -0.019037 -0.023054 2 1 0 -0.446630 -0.377161 0.788148 3 1 0 -0.429491 0.871230 -0.103002 4 8 0 2.842074 0.067494 0.146026 5 1 0 1.879585 0.002538 0.041322 6 1 0 3.210186 -0.455097 -0.572968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963881 0.000000 3 H 0.963884 1.533924 0.000000 4 O 2.917053 3.380180 3.378039 0.000000 5 H 1.949557 2.472488 2.471293 0.970344 0.000000 6 H 3.353242 3.902693 3.902213 0.962060 1.535344 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.7511969 6.3805654 6.3773032 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4859909481 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.4848177789 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.006427 -0.005860 -0.008355 Rot= 0.999999 0.000434 0.000780 -0.000886 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929031946 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000084887 0.000073040 0.000114163 2 1 0.000111684 -0.000201202 0.000081991 3 1 0.000118283 0.000141444 -0.000165578 4 8 0.000074091 0.000031779 0.000063034 5 1 -0.000510987 -0.000027845 -0.000065851 6 1 0.000122042 -0.000017216 -0.000027759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510987 RMS 0.000156226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316013 RMS 0.000161636 Search for a local minimum. Step number 7 out of a maximum of 24 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 6 7 DE= -8.28D-06 DEPred=-5.19D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 5.0454D-01 1.2793D-01 Trust test= 1.59D+00 RLast= 4.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57148 R2 0.02318 0.57152 R3 -0.00270 -0.00276 0.01820 R4 0.02038 0.02039 0.00736 0.54689 R5 0.01137 0.01136 -0.00376 0.01133 0.55827 A1 0.00218 0.00221 -0.00403 -0.00130 -0.00092 A2 -0.01522 -0.01512 0.00419 -0.01864 -0.01133 A3 -0.01145 -0.01134 0.00508 -0.01454 -0.00845 A4 0.00625 0.00624 -0.00610 0.00842 0.00442 A5 0.01185 0.01182 -0.00862 0.01523 0.00804 A6 0.00032 0.00032 -0.00069 0.00057 0.00022 D1 0.00636 0.00636 -0.00282 0.00827 0.00475 D2 -0.01564 -0.01562 0.00248 -0.01767 -0.00985 D3 0.01585 0.01582 -0.00339 0.01819 0.01000 A1 A2 A3 A4 A5 A1 0.13995 A2 -0.01824 0.10868 A3 -0.01564 -0.06016 0.09179 A4 0.00265 -0.00973 -0.00644 0.16630 A5 0.00720 -0.01023 -0.00538 0.00859 0.02603 A6 0.00023 -0.00139 -0.00127 0.00033 0.00045 D1 0.00469 -0.01595 -0.01442 0.00538 0.00785 D2 -0.01383 0.00712 0.00458 -0.00543 -0.00782 D3 0.01400 -0.00784 -0.00513 0.00572 0.00818 A6 D1 D2 D3 A6 0.01407 D1 0.00013 0.01761 D2 -0.00017 -0.00398 0.00687 D3 0.00018 0.00420 -0.00471 0.00716 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00301 0.01231 0.01429 0.02629 Eigenvalues --- 0.12970 0.14649 0.16958 0.53303 0.54832 Eigenvalues --- 0.55221 0.61854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.22133442D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.31396 -2.00000 0.68604 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01250310 RMS(Int)= 0.00011492 Iteration 2 RMS(Cart)= 0.00011314 RMS(Int)= 0.00004129 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82147 0.00010 0.00005 0.00003 0.00008 1.82155 R2 1.82148 0.00010 0.00005 0.00003 0.00008 1.82156 R3 3.68413 -0.00032 -0.01220 -0.00453 -0.01673 3.66740 R4 1.83368 0.00020 0.00048 0.00010 0.00057 1.83426 R5 1.81803 0.00008 -0.00001 -0.00001 -0.00001 1.81802 A1 1.84033 0.00027 -0.00025 0.00079 0.00060 1.84093 A2 1.94774 -0.00011 -0.00994 -0.00223 -0.01207 1.93567 A3 1.94605 -0.00014 -0.01057 -0.00241 -0.01294 1.93311 A4 1.83644 0.00018 -0.00008 0.00071 0.00063 1.83707 A5 3.23535 0.00022 0.00353 0.00906 0.01259 3.24794 A6 3.13885 0.00001 -0.00238 0.00023 -0.00215 3.13669 D1 2.11677 -0.00004 -0.01765 -0.00357 -0.02130 2.09547 D2 2.12126 -0.00007 0.00203 0.00331 0.00534 2.12660 D3 -2.12939 0.00007 -0.01104 -0.00051 -0.01156 -2.14095 Item Value Threshold Converged? Maximum Force 0.000316 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.021059 0.000006 NO RMS Displacement 0.012570 0.000004 NO Predicted change in Energy=-3.985959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.069640 -0.022417 -0.027801 2 1 0 -0.436302 -0.376006 0.790539 3 1 0 -0.418347 0.873320 -0.100006 4 8 0 2.831338 0.069788 0.146812 5 1 0 1.869974 -0.002569 0.034123 6 1 0 3.209914 -0.452148 -0.567196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963923 0.000000 3 H 0.963927 1.534343 0.000000 4 O 2.907690 3.360147 3.356641 0.000000 5 H 1.940704 2.455714 2.453893 0.970646 0.000000 6 H 3.351281 3.891546 3.890940 0.962053 1.535950 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.6741397 6.4247385 6.4220920 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5512939333 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5501141640 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.007460 -0.004140 -0.005956 Rot= 1.000000 0.000255 0.000673 -0.000675 Ang= 0.11 deg. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929039924 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000061169 0.000059910 0.000110376 2 1 0.000021901 -0.000136774 0.000058098 3 1 0.000030893 0.000101401 -0.000116981 4 8 0.000039376 0.000015415 0.000056423 5 1 -0.000270666 -0.000028814 -0.000083951 6 1 0.000117327 -0.000011138 -0.000023965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270666 RMS 0.000096486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200775 RMS 0.000108795 Search for a local minimum. Step number 8 out of a maximum of 24 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 6 7 8 DE= -7.98D-06 DEPred=-3.99D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.0454D-01 1.1117D-01 Trust test= 2.00D+00 RLast= 3.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57011 R2 0.02182 0.57017 R3 0.00357 0.00353 0.01283 R4 0.01650 0.01652 0.01634 0.53926 R5 0.01005 0.01005 0.00121 0.00810 0.55718 A1 -0.00160 -0.00157 0.00300 -0.00834 -0.00384 A2 -0.01281 -0.01271 -0.00357 -0.01353 -0.00956 A3 -0.00934 -0.00923 0.00035 -0.01052 -0.00691 A4 0.00455 0.00456 0.00370 0.00396 0.00321 A5 0.00968 0.00968 0.00316 0.00961 0.00648 A6 0.00034 0.00035 -0.00003 0.00045 0.00024 D1 0.00606 0.00607 0.00261 0.00666 0.00455 D2 -0.01505 -0.01504 -0.00150 -0.01583 -0.00935 D3 0.01529 0.01527 0.00124 0.01624 0.00953 A1 A2 A3 A4 A5 A1 0.13426 A2 -0.01430 0.10489 A3 -0.01279 -0.06312 0.08973 A4 -0.00210 -0.00570 -0.00207 0.16447 A5 0.00154 -0.00544 -0.00040 0.00605 0.02265 A6 -0.00002 -0.00120 -0.00096 0.00043 0.00053 D1 0.00271 -0.01453 -0.01257 0.00627 0.00855 D2 -0.01219 0.00559 0.00325 -0.00425 -0.00637 D3 0.01214 -0.00614 -0.00351 0.00465 0.00682 A6 D1 D2 D3 A6 0.01409 D1 0.00037 0.01886 D2 -0.00016 -0.00376 0.00637 D3 0.00019 0.00422 -0.00421 0.00668 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00283 0.01145 0.01413 0.02310 Eigenvalues --- 0.12050 0.14610 0.16504 0.53042 0.54832 Eigenvalues --- 0.55212 0.60809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.94267462D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.91776 -1.17434 0.25659 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01071631 RMS(Int)= 0.00008631 Iteration 2 RMS(Cart)= 0.00010568 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82155 0.00009 0.00006 0.00002 0.00007 1.82162 R2 1.82156 0.00009 0.00006 0.00002 0.00008 1.82164 R3 3.66740 -0.00012 -0.01450 0.00224 -0.01226 3.65514 R4 1.83426 0.00016 0.00047 0.00007 0.00054 1.83479 R5 1.81802 0.00007 -0.00001 0.00003 0.00003 1.81804 A1 1.84093 0.00016 0.00080 0.00000 0.00077 1.84170 A2 1.93567 -0.00004 -0.00699 0.00051 -0.00646 1.92921 A3 1.93311 -0.00004 -0.00742 0.00047 -0.00696 1.92615 A4 1.83707 0.00018 0.00074 0.00061 0.00135 1.83842 A5 3.24794 0.00020 0.01110 0.00661 0.01772 3.26565 A6 3.13669 0.00001 -0.00107 0.00097 -0.00009 3.13660 D1 2.09547 0.00002 -0.01180 0.00087 -0.01097 2.08449 D2 2.12660 -0.00004 0.00333 0.00335 0.00663 2.13323 D3 -2.14095 0.00006 -0.00628 0.00260 -0.00363 -2.14458 Item Value Threshold Converged? Maximum Force 0.000201 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.017511 0.000006 NO RMS Displacement 0.010753 0.000004 NO Predicted change in Energy=-2.403049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.070812 -0.024108 -0.029882 2 1 0 -0.429759 -0.374243 0.793395 3 1 0 -0.411243 0.875178 -0.097889 4 8 0 2.822361 0.070280 0.147972 5 1 0 1.862573 -0.009441 0.024857 6 1 0 3.213816 -0.447698 -0.561981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963962 0.000000 3 H 0.963968 1.534856 0.000000 4 O 2.900171 3.345213 3.341332 0.000000 5 H 1.934215 2.445100 2.442919 0.970931 0.000000 6 H 3.354302 3.888197 3.886699 0.962066 1.536979 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.3082412 6.4582117 6.4557910 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5992000982 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5980168624 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.006601 -0.002140 -0.002707 Rot= 1.000000 -0.000034 0.000421 -0.000272 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043142 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002300 0.000019360 0.000043783 2 1 -0.000015884 -0.000054057 0.000033020 3 1 -0.000012967 0.000049936 -0.000045902 4 8 0.000003135 -0.000003438 0.000023019 5 1 -0.000028230 -0.000011587 -0.000046597 6 1 0.000056245 -0.000000213 -0.000007323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056245 RMS 0.000031800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095905 RMS 0.000047825 Search for a local minimum. Step number 9 out of a maximum of 24 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 6 7 8 9 DE= -3.22D-06 DEPred=-2.40D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1313D-02 Trust test= 1.34D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56729 R2 0.01900 0.56735 R3 0.00325 0.00323 0.01740 R4 0.01243 0.01245 0.01460 0.53407 R5 0.00746 0.00746 0.00042 0.00476 0.55503 A1 -0.00481 -0.00479 -0.00031 -0.01172 -0.00614 A2 -0.01024 -0.01014 -0.00409 -0.00996 -0.00765 A3 -0.00830 -0.00818 0.00035 -0.00913 -0.00635 A4 0.00032 0.00032 0.00571 -0.00217 0.00004 A5 0.00462 0.00460 0.00504 0.00240 0.00266 A6 0.00001 0.00002 0.00037 -0.00010 -0.00003 D1 0.00330 0.00332 0.00396 0.00263 0.00218 D2 -0.01359 -0.01357 -0.00172 -0.01370 -0.00812 D3 0.01350 0.01348 0.00186 0.01357 0.00804 A1 A2 A3 A4 A5 A1 0.13314 A2 -0.01221 0.10309 A3 -0.01265 -0.06397 0.08921 A4 -0.00566 -0.00268 -0.00079 0.15814 A5 -0.00266 -0.00180 0.00112 -0.00136 0.01396 A6 -0.00042 -0.00095 -0.00081 -0.00010 -0.00009 D1 -0.00059 -0.01283 -0.01202 0.00287 0.00446 D2 -0.01071 0.00420 0.00253 -0.00166 -0.00334 D3 0.01027 -0.00451 -0.00264 0.00156 0.00320 A6 D1 D2 D3 A6 0.01406 D1 0.00015 0.01668 D2 0.00005 -0.00244 0.00547 D3 -0.00005 0.00268 -0.00309 0.00532 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00270 0.01034 0.01416 0.02116 Eigenvalues --- 0.11479 0.14590 0.15854 0.52881 0.54832 Eigenvalues --- 0.55183 0.59559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.24990840D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.89973 -2.00000 1.48184 -0.38158 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00497835 RMS(Int)= 0.00003358 Iteration 2 RMS(Cart)= 0.00002870 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82162 0.00005 0.00001 0.00007 0.00007 1.82170 R2 1.82164 0.00005 0.00001 0.00007 0.00008 1.82171 R3 3.65514 0.00003 0.00611 -0.00393 0.00218 3.65732 R4 1.83479 0.00006 -0.00007 0.00014 0.00007 1.83486 R5 1.81804 0.00003 0.00003 -0.00001 0.00002 1.81806 A1 1.84170 0.00005 -0.00034 0.00068 0.00032 1.84202 A2 1.92921 -0.00001 0.00139 -0.00218 -0.00084 1.92837 A3 1.92615 0.00001 0.00135 -0.00226 -0.00093 1.92522 A4 1.83842 0.00009 0.00028 0.00060 0.00088 1.83930 A5 3.26565 0.00010 0.00276 0.00754 0.01030 3.27595 A6 3.13660 0.00001 0.00093 0.00029 0.00123 3.13783 D1 2.08449 0.00002 0.00204 -0.00340 -0.00131 2.08319 D2 2.13323 -0.00001 0.00243 0.00297 0.00542 2.13865 D3 -2.14458 0.00002 0.00301 -0.00017 0.00283 -2.14175 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.009753 0.000006 NO RMS Displacement 0.004977 0.000004 NO Predicted change in Energy=-2.679491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073075 -0.024257 -0.029719 2 1 0 -0.429725 -0.372770 0.795289 3 1 0 -0.411030 0.876039 -0.097281 4 8 0 2.820422 0.069210 0.148788 5 1 0 1.861635 -0.013504 0.019696 6 1 0 3.218708 -0.444750 -0.560301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964001 0.000000 3 H 0.964008 1.535107 0.000000 4 O 2.900504 3.343167 3.339731 0.000000 5 H 1.935370 2.445597 2.443353 0.970968 0.000000 6 H 3.360679 3.892797 3.890227 0.962078 1.537536 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.3942683 6.4560110 6.4536122 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5944078074 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5932248593 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.002770 -0.000207 0.000230 Rot= 1.000000 -0.000219 0.000081 0.000112 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043784 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003960 0.000011333 0.000009938 2 1 0.000003669 -0.000004301 -0.000001419 3 1 -0.000003106 -0.000002659 -0.000005139 4 8 -0.000010441 -0.000002199 0.000004516 5 1 0.000010370 -0.000003056 -0.000007503 6 1 0.000003469 0.000000881 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011333 RMS 0.000005965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013671 RMS 0.000005779 Search for a local minimum. Step number 10 out of a maximum of 24 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 6 7 8 9 10 DE= -6.42D-07 DEPred=-2.68D-07 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56829 R2 0.02000 0.56834 R3 0.00052 0.00048 0.01410 R4 0.01445 0.01447 0.01195 0.53761 R5 0.00847 0.00847 -0.00129 0.00657 0.55574 A1 -0.00176 -0.00171 -0.00168 -0.00719 -0.00429 A2 -0.00849 -0.00838 -0.00239 -0.00813 -0.00665 A3 -0.00828 -0.00817 0.00064 -0.00921 -0.00621 A4 -0.00064 -0.00066 0.00104 -0.00157 0.00040 A5 0.00343 0.00340 -0.00017 0.00283 0.00292 A6 -0.00039 -0.00039 -0.00018 -0.00043 -0.00014 D1 0.00220 0.00220 0.00155 0.00194 0.00171 D2 -0.01364 -0.01361 -0.00059 -0.01406 -0.00838 D3 0.01320 0.01317 0.00019 0.01367 0.00821 A1 A2 A3 A4 A5 A1 0.13642 A2 -0.01124 0.10191 A3 -0.01246 -0.06428 0.08941 A4 -0.00174 0.00003 -0.00089 0.15525 A5 0.00128 0.00123 0.00117 -0.00492 0.00969 A6 -0.00023 -0.00060 -0.00078 -0.00089 -0.00098 D1 0.00011 -0.01167 -0.01178 0.00080 0.00212 D2 -0.01185 0.00360 0.00256 -0.00045 -0.00205 D3 0.01164 -0.00358 -0.00266 -0.00035 0.00112 A6 D1 D2 D3 A6 0.01393 D1 -0.00018 0.01537 D2 0.00029 -0.00175 0.00528 D3 -0.00041 0.00168 -0.00269 0.00458 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00254 0.01049 0.01376 0.01446 Eigenvalues --- 0.11699 0.14583 0.15557 0.53033 0.54832 Eigenvalues --- 0.55182 0.60045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.68931365D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13135 -0.08695 -0.08241 0.03800 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073229 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 -0.00000 0.00001 -0.00001 -0.00000 1.82169 R2 1.82171 -0.00000 0.00001 -0.00002 -0.00001 1.82171 R3 3.65732 0.00000 0.00038 -0.00007 0.00031 3.65763 R4 1.83486 -0.00001 0.00001 -0.00003 -0.00002 1.83484 R5 1.81806 0.00000 0.00000 -0.00001 -0.00000 1.81806 A1 1.84202 0.00001 0.00005 0.00000 0.00006 1.84209 A2 1.92837 -0.00001 0.00006 -0.00006 0.00001 1.92837 A3 1.92522 0.00001 0.00006 0.00004 0.00010 1.92533 A4 1.83930 0.00001 0.00015 -0.00006 0.00009 1.83940 A5 3.27595 0.00001 0.00166 -0.00011 0.00154 3.27750 A6 3.13783 0.00000 0.00024 0.00012 0.00036 3.13819 D1 2.08319 0.00000 0.00015 -0.00005 0.00010 2.08328 D2 2.13865 -0.00000 0.00080 0.00014 0.00095 2.13959 D3 -2.14175 0.00000 0.00065 0.00015 0.00079 -2.14096 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001433 0.000006 NO RMS Displacement 0.000732 0.000004 NO Predicted change in Energy=-1.343984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073345 -0.024222 -0.029627 2 1 0 -0.429749 -0.372537 0.795567 3 1 0 -0.411126 0.876131 -0.097258 4 8 0 2.820177 0.068953 0.148969 5 1 0 1.861555 -0.014093 0.018938 6 1 0 3.219424 -0.444266 -0.560116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963998 0.000000 3 H 0.964005 1.535140 0.000000 4 O 2.900525 3.342906 3.339683 0.000000 5 H 1.935536 2.445753 2.443580 0.970958 0.000000 6 H 3.361574 3.893518 3.890833 0.962077 1.537582 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4261129 6.4557393 6.4533212 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5938954549 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927125773 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000341 0.000036 0.000115 Rot= 1.000000 -0.000056 0.000012 0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043798 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000809 0.000004637 -0.000003280 2 1 0.000004657 0.000000860 0.000000257 3 1 -0.000003548 -0.000003188 0.000001253 4 8 -0.000000810 -0.000001621 0.000001384 5 1 0.000000182 -0.000000460 0.000001119 6 1 0.000000328 -0.000000228 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004657 RMS 0.000002200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008711 RMS 0.000003042 Search for a local minimum. Step number 11 out of a maximum of 24 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 6 7 8 9 10 11 DE= -1.40D-08 DEPred=-1.34D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.04D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56856 R2 0.02027 0.56861 R3 0.00217 0.00215 0.01323 R4 0.01348 0.01347 0.01421 0.53552 R5 0.00814 0.00815 -0.00003 0.00552 0.55498 A1 -0.00309 -0.00297 0.00125 -0.01054 -0.00666 A2 -0.00858 -0.00850 -0.00117 -0.00930 -0.00624 A3 -0.00811 -0.00794 -0.00040 -0.00730 -0.00602 A4 -0.00039 -0.00034 0.00112 -0.00171 0.00007 A5 0.00428 0.00437 0.00014 0.00261 0.00250 A6 -0.00018 -0.00016 -0.00054 0.00009 -0.00010 D1 0.00253 0.00257 0.00147 0.00200 0.00179 D2 -0.01418 -0.01415 -0.00087 -0.01419 -0.00858 D3 0.01395 0.01393 0.00027 0.01409 0.00848 A1 A2 A3 A4 A5 A1 0.13015 A2 -0.00920 0.10140 A3 -0.01309 -0.06222 0.08693 A4 -0.00238 0.00189 -0.00301 0.15515 A5 0.00059 0.00450 -0.00298 -0.00483 0.01063 A6 -0.00034 0.00000 -0.00181 -0.00134 -0.00173 D1 0.00073 -0.01048 -0.01283 0.00117 0.00288 D2 -0.01224 0.00358 0.00293 -0.00072 -0.00284 D3 0.01215 -0.00310 -0.00379 -0.00022 0.00173 A6 D1 D2 D3 A6 0.01364 D1 -0.00038 0.01561 D2 0.00025 -0.00197 0.00560 D3 -0.00055 0.00187 -0.00308 0.00497 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00267 0.01032 0.01264 0.01524 Eigenvalues --- 0.11335 0.14211 0.15632 0.52947 0.54832 Eigenvalues --- 0.55144 0.59929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.92653453D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10956 -0.10956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007114 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82169 -0.00000 -0.00000 -0.00000 -0.00000 1.82169 R2 1.82171 -0.00000 -0.00000 -0.00000 -0.00000 1.82170 R3 3.65763 -0.00000 0.00003 -0.00003 0.00000 3.65763 R4 1.83484 -0.00000 -0.00000 0.00000 -0.00000 1.83484 R5 1.81806 0.00000 -0.00000 0.00000 0.00000 1.81806 A1 1.84209 -0.00000 0.00001 -0.00001 -0.00001 1.84208 A2 1.92837 -0.00001 0.00000 -0.00007 -0.00007 1.92831 A3 1.92533 0.00001 0.00001 0.00003 0.00004 1.92537 A4 1.83940 0.00000 0.00001 -0.00000 0.00001 1.83940 A5 3.27750 -0.00000 0.00017 -0.00010 0.00007 3.27756 A6 3.13819 0.00000 0.00004 0.00010 0.00014 3.13833 D1 2.08328 -0.00000 0.00001 -0.00007 -0.00006 2.08322 D2 2.13959 -0.00000 0.00010 0.00009 0.00019 2.13978 D3 -2.14096 0.00000 0.00009 0.00007 0.00016 -2.14081 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.184643D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073358 -0.024215 -0.029638 2 1 0 -0.429695 -0.372506 0.795594 3 1 0 -0.411165 0.876127 -0.097273 4 8 0 2.820157 0.068886 0.149018 5 1 0 1.861544 -0.014111 0.018896 6 1 0 3.219453 -0.444214 -0.560125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963997 0.000000 3 H 0.964003 1.535134 0.000000 4 O 2.900519 3.342816 3.339721 0.000000 5 H 1.935537 2.445706 2.443609 0.970958 0.000000 6 H 3.361610 3.893507 3.890876 0.962078 1.537587 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4266255 6.4557601 6.4533461 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939369152 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927540349 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000021 0.000007 -0.000012 Rot= 1.000000 -0.000018 0.000007 0.000009 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043799 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000195 0.000004110 -0.000004292 2 1 0.000004273 -0.000000275 0.000001565 3 1 -0.000003804 -0.000001533 0.000000779 4 8 0.000000239 -0.000001585 0.000000742 5 1 -0.000000078 -0.000000792 0.000001301 6 1 -0.000000435 0.000000075 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004292 RMS 0.000002098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008392 RMS 0.000002905 Search for a local minimum. Step number 12 out of a maximum of 24 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 6 7 8 9 10 11 12 DE= -1.16D-09 DEPred=-6.18D-10 R= 1.88D+00 Trust test= 1.88D+00 RLast= 3.08D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58454 R2 0.03581 0.58367 R3 0.00228 0.00221 0.01347 R4 0.01591 0.01580 0.01450 0.53508 R5 -0.00205 -0.00181 0.00058 0.00253 0.55967 A1 0.00102 0.00091 0.00196 -0.01072 -0.01066 A2 -0.02141 -0.02283 -0.00255 -0.01245 -0.00002 A3 -0.00040 0.00132 0.00099 -0.00499 -0.00925 A4 -0.00894 -0.00880 0.00109 -0.00347 0.00475 A5 -0.00206 -0.00201 0.00019 0.00072 0.00552 A6 -0.00059 -0.00022 -0.00029 0.00026 0.00055 D1 0.00084 0.00076 0.00132 0.00077 0.00166 D2 -0.01792 -0.01776 -0.00092 -0.01452 -0.00608 D3 0.01517 0.01515 0.00036 0.01404 0.00762 A1 A2 A3 A4 A5 A1 0.13018 A2 -0.01653 0.05099 A3 -0.00807 -0.01130 0.03567 A4 -0.00495 0.00411 -0.00246 0.15915 A5 -0.00190 0.00296 0.00047 -0.00245 0.01198 A6 0.00024 0.01142 -0.01254 -0.00024 -0.00035 D1 -0.00117 -0.01467 -0.00846 0.00127 0.00272 D2 -0.01300 0.00759 0.00002 0.00161 -0.00118 D3 0.01234 -0.00300 -0.00406 -0.00106 0.00126 A6 D1 D2 D3 A6 0.01163 D1 0.00065 0.01529 D2 0.00015 -0.00161 0.00649 D3 -0.00075 0.00193 -0.00343 0.00510 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00262 0.00599 0.01259 0.01373 Eigenvalues --- 0.05399 0.11448 0.15946 0.52939 0.54830 Eigenvalues --- 0.56006 0.62815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.26840235D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda=-1.26840336D-08 EMin= 1.18271432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00062102 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82169 -0.00000 0.00000 -0.00001 -0.00001 1.82168 R2 1.82170 -0.00000 0.00000 -0.00002 -0.00002 1.82169 R3 3.65763 -0.00000 0.00000 -0.00003 -0.00003 3.65760 R4 1.83484 -0.00000 0.00000 -0.00001 -0.00001 1.83484 R5 1.81806 -0.00000 0.00000 0.00000 0.00000 1.81807 A1 1.84208 -0.00000 0.00000 -0.00002 -0.00002 1.84206 A2 1.92831 -0.00001 0.00000 -0.00065 -0.00065 1.92766 A3 1.92537 0.00001 0.00000 0.00060 0.00060 1.92597 A4 1.83940 -0.00000 0.00000 0.00002 0.00002 1.83943 A5 3.27756 -0.00000 0.00000 0.00019 0.00019 3.27775 A6 3.13833 0.00000 0.00000 0.00151 0.00151 3.13984 D1 2.08322 -0.00000 0.00000 -0.00047 -0.00047 2.08275 D2 2.13978 -0.00000 0.00000 0.00143 0.00143 2.14121 D3 -2.14081 0.00000 0.00000 0.00134 0.00134 -2.13946 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001183 0.000006 NO RMS Displacement 0.000621 0.000004 NO Predicted change in Energy=-6.341371D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073381 -0.024080 -0.029748 2 1 0 -0.429115 -0.372315 0.795762 3 1 0 -0.411692 0.876059 -0.097447 4 8 0 2.820087 0.068260 0.149471 5 1 0 1.861506 -0.014055 0.018704 6 1 0 3.219532 -0.443900 -0.560271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963992 0.000000 3 H 0.963995 1.535110 0.000000 4 O 2.900483 3.342022 3.340344 0.000000 5 H 1.935519 2.445222 2.444017 0.970955 0.000000 6 H 3.361693 3.893144 3.891309 0.962080 1.537600 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4298512 6.4558977 6.4534995 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5942044566 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5930215650 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000054 0.000153 -0.000125 Rot= 1.000000 -0.000178 0.000068 0.000089 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043807 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002151 0.000001366 -0.000008264 2 1 0.000001725 -0.000005391 0.000006934 3 1 -0.000004114 0.000006116 -0.000001049 4 8 0.000005345 0.000000442 -0.000001940 5 1 -0.000002330 -0.000002956 0.000002210 6 1 -0.000002777 0.000000423 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008264 RMS 0.000003903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007332 RMS 0.000003845 Search for a local minimum. Step number 13 out of a maximum of 24 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 6 7 8 9 10 11 12 13 DE= -7.94D-09 DEPred=-6.34D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.68D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59895 R2 0.05017 0.59798 R3 0.00118 0.00114 0.01351 R4 0.02618 0.02597 0.01339 0.54072 R5 -0.00337 -0.00317 0.00029 -0.00081 0.55663 A1 0.00991 0.00977 0.00071 -0.00645 -0.01463 A2 -0.02488 -0.02643 -0.00178 -0.01614 -0.00076 A3 -0.00552 -0.00360 0.00056 -0.00606 -0.00689 A4 -0.00798 -0.00791 0.00128 -0.00462 0.00273 A5 0.00033 0.00030 0.00046 0.00028 0.00331 A6 -0.00251 -0.00211 -0.00023 -0.00082 0.00104 D1 0.00047 0.00038 0.00142 0.00021 0.00126 D2 -0.02190 -0.02170 -0.00073 -0.01724 -0.00587 D3 0.01669 0.01665 0.00037 0.01502 0.00777 A1 A2 A3 A4 A5 A1 0.13212 A2 -0.01888 0.04896 A3 -0.01065 -0.00548 0.03111 A4 -0.00549 0.00218 -0.00007 0.15680 A5 -0.00164 0.00055 0.00185 -0.00484 0.00999 A6 -0.00081 0.01231 -0.01273 0.00009 -0.00017 D1 -0.00159 -0.01475 -0.00810 0.00084 0.00216 D2 -0.01589 0.00924 0.00080 0.00146 -0.00191 D3 0.01384 -0.00426 -0.00402 -0.00083 0.00194 A6 D1 D2 D3 A6 0.01191 D1 0.00071 0.01507 D2 0.00049 -0.00143 0.00751 D3 -0.00059 0.00177 -0.00389 0.00564 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00262 0.00485 0.01080 0.01347 Eigenvalues --- 0.04751 0.11920 0.15731 0.52946 0.54829 Eigenvalues --- 0.55650 0.66467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.87868865D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31417 -0.31417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031854 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82168 0.00001 -0.00000 0.00001 0.00000 1.82168 R2 1.82169 0.00001 -0.00000 0.00001 0.00000 1.82169 R3 3.65760 0.00000 -0.00001 0.00002 0.00001 3.65761 R4 1.83484 0.00000 -0.00000 0.00000 -0.00000 1.83484 R5 1.81807 -0.00000 0.00000 -0.00000 -0.00000 1.81807 A1 1.84206 0.00000 -0.00001 0.00001 0.00000 1.84206 A2 1.92766 -0.00001 -0.00020 -0.00012 -0.00032 1.92733 A3 1.92597 0.00001 0.00019 0.00023 0.00042 1.92639 A4 1.83943 -0.00000 0.00001 -0.00003 -0.00002 1.83941 A5 3.27775 -0.00000 0.00006 -0.00032 -0.00026 3.27750 A6 3.13984 -0.00000 0.00048 0.00027 0.00075 3.14059 D1 2.08275 -0.00000 -0.00015 -0.00002 -0.00016 2.08259 D2 2.14121 -0.00000 0.00045 -0.00027 0.00018 2.14139 D3 -2.13946 0.00000 0.00042 -0.00014 0.00028 -2.13918 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000699 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-2.075715D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073333 -0.023963 -0.029814 2 1 0 -0.428811 -0.372331 0.795752 3 1 0 -0.412062 0.876020 -0.097507 4 8 0 2.820158 0.068041 0.149620 5 1 0 1.861554 -0.013844 0.018756 6 1 0 3.219430 -0.443956 -0.560335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963994 0.000000 3 H 0.963996 1.535113 0.000000 4 O 2.900509 3.341738 3.340830 0.000000 5 H 1.935524 2.444997 2.444321 0.970954 0.000000 6 H 3.361568 3.892784 3.891566 0.962079 1.537586 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4294280 6.4557920 6.4533920 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5940598471 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5928769673 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= 0.000081 0.000141 -0.000079 Rot= 1.000000 -0.000074 0.000026 0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043810 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001500 0.000001317 -0.000005630 2 1 0.000001003 -0.000004792 0.000005158 3 1 -0.000002589 0.000005180 -0.000000921 4 8 0.000004350 0.000001362 -0.000001392 5 1 -0.000003064 -0.000002845 0.000001382 6 1 -0.000001200 -0.000000221 0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000003039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005863 RMS 0.000002894 Search for a local minimum. Step number 14 out of a maximum of 24 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 6 7 8 9 10 11 12 13 14 DE= -2.94D-09 DEPred=-2.08D-09 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.02D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59718 R2 0.04865 0.59669 R3 0.00012 0.00010 0.01341 R4 0.02848 0.02834 0.01270 0.54451 R5 -0.00019 -0.00009 0.00025 0.00038 0.55482 A1 0.00893 0.00892 0.00007 -0.00542 -0.01393 A2 -0.01846 -0.02029 -0.00106 -0.01421 -0.00358 A3 -0.01008 -0.00792 0.00006 -0.00790 -0.00512 A4 -0.00156 -0.00164 0.00114 -0.00062 0.00150 A5 0.00631 0.00617 0.00007 0.00406 0.00219 A6 -0.00249 -0.00210 -0.00011 -0.00136 0.00063 D1 0.00384 0.00369 0.00114 0.00231 0.00056 D2 -0.02227 -0.02212 -0.00045 -0.01812 -0.00636 D3 0.01816 0.01808 0.00040 0.01532 0.00706 A1 A2 A3 A4 A5 A1 0.13015 A2 -0.01555 0.04180 A3 -0.01245 -0.00062 0.02636 A4 -0.00145 -0.00160 0.00145 0.15593 A5 0.00185 -0.00242 0.00275 -0.00528 0.01009 A6 -0.00091 0.01181 -0.01211 -0.00071 -0.00094 D1 0.00020 -0.01630 -0.00805 0.00078 0.00246 D2 -0.01593 0.00807 0.00163 0.00032 -0.00310 D3 0.01413 -0.00516 -0.00266 -0.00143 0.00159 A6 D1 D2 D3 A6 0.01205 D1 0.00032 0.01523 D2 0.00060 -0.00234 0.00779 D3 -0.00054 0.00191 -0.00420 0.00586 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00275 0.00312 0.01052 0.01315 Eigenvalues --- 0.04010 0.11807 0.15621 0.53063 0.54829 Eigenvalues --- 0.55488 0.66308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.95280439D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55107 -0.55107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025407 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82168 0.00001 0.00000 0.00000 0.00001 1.82169 R2 1.82169 0.00001 0.00000 0.00000 0.00000 1.82169 R3 3.65761 0.00000 0.00000 0.00000 0.00001 3.65762 R4 1.83484 0.00000 -0.00000 0.00000 0.00000 1.83484 R5 1.81807 -0.00000 -0.00000 -0.00000 -0.00000 1.81806 A1 1.84206 0.00000 0.00000 0.00000 0.00001 1.84206 A2 1.92733 -0.00000 -0.00018 -0.00016 -0.00034 1.92699 A3 1.92639 0.00000 0.00023 0.00003 0.00026 1.92665 A4 1.83941 -0.00000 -0.00001 -0.00000 -0.00001 1.83939 A5 3.27750 -0.00000 -0.00014 0.00003 -0.00011 3.27739 A6 3.14059 -0.00000 0.00041 0.00012 0.00053 3.14112 D1 2.08259 -0.00000 -0.00009 -0.00018 -0.00027 2.08233 D2 2.14139 -0.00000 0.00010 -0.00033 -0.00023 2.14116 D3 -2.13918 0.00000 0.00016 -0.00040 -0.00025 -2.13943 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000565 0.000006 NO RMS Displacement 0.000254 0.000004 NO Predicted change in Energy=-1.291000D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073330 -0.023866 -0.029909 2 1 0 -0.428512 -0.372393 0.795721 3 1 0 -0.412330 0.876027 -0.097463 4 8 0 2.820173 0.067980 0.149669 5 1 0 1.861560 -0.013675 0.018717 6 1 0 3.219375 -0.444104 -0.560263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963998 0.000000 3 H 0.963998 1.535120 0.000000 4 O 2.900525 3.341447 3.341122 0.000000 5 H 1.935528 2.444759 2.444514 0.970956 0.000000 6 H 3.361514 3.892417 3.891813 0.962078 1.537578 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4223911 6.4557547 6.4533588 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939906327 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5928077414 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= 0.000015 0.000120 -0.000115 Rot= 1.000000 -0.000038 0.000016 0.000018 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043812 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000816 0.000001037 -0.000001904 2 1 0.000000147 -0.000002852 0.000002137 3 1 -0.000001001 0.000002774 -0.000000409 4 8 0.000001967 0.000001115 -0.000000647 5 1 -0.000002000 -0.000001601 0.000000250 6 1 0.000000071 -0.000000474 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002891 RMS 0.000001459 Search for a local minimum. Step number 15 out of a maximum of 24 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 6 7 8 9 10 11 12 13 14 15 DE= -1.73D-09 DEPred=-1.29D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.14D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58692 R2 0.03863 0.58692 R3 0.00291 0.00289 0.01327 R4 0.02034 0.02039 0.01451 0.53867 R5 0.00103 0.00111 -0.00020 0.00147 0.55441 A1 0.00320 0.00331 0.00161 -0.01038 -0.01438 A2 -0.01156 -0.01356 -0.00167 -0.00919 -0.00441 A3 -0.01177 -0.00958 -0.00034 -0.00892 -0.00495 A4 -0.00138 -0.00146 0.00129 0.00033 0.00220 A5 0.00554 0.00543 0.00043 0.00408 0.00288 A6 -0.00082 -0.00047 -0.00035 -0.00015 0.00035 D1 0.00358 0.00346 0.00158 0.00245 0.00099 D2 -0.01893 -0.01888 -0.00111 -0.01582 -0.00710 D3 0.01900 0.01890 0.00077 0.01562 0.00683 A1 A2 A3 A4 A5 A1 0.12512 A2 -0.01204 0.03683 A3 -0.01288 0.00116 0.02644 A4 -0.00097 -0.00155 0.00159 0.15747 A5 0.00165 -0.00164 0.00254 -0.00384 0.01150 A6 -0.00000 0.01072 -0.01178 -0.00092 -0.00102 D1 0.00004 -0.01593 -0.00811 0.00208 0.00382 D2 -0.01444 0.00555 0.00292 0.00016 -0.00296 D3 0.01463 -0.00570 -0.00263 -0.00209 0.00107 A6 D1 D2 D3 A6 0.01176 D1 0.00021 0.01648 D2 0.00015 -0.00244 0.00658 D3 -0.00071 0.00149 -0.00429 0.00576 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00192 0.00279 0.01235 0.01339 Eigenvalues --- 0.03713 0.11392 0.15764 0.53012 0.54829 Eigenvalues --- 0.55447 0.63624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.23903769D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61477 -0.61477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016599 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82169 0.00000 0.00000 0.00000 0.00001 1.82170 R2 1.82169 0.00000 0.00000 0.00000 0.00000 1.82170 R3 3.65762 0.00000 0.00001 -0.00001 -0.00001 3.65761 R4 1.83484 0.00000 0.00000 0.00000 0.00000 1.83484 R5 1.81806 -0.00000 -0.00000 0.00000 -0.00000 1.81806 A1 1.84206 0.00000 0.00000 0.00001 0.00001 1.84207 A2 1.92699 -0.00000 -0.00021 0.00005 -0.00016 1.92684 A3 1.92665 0.00000 0.00016 -0.00009 0.00007 1.92672 A4 1.83939 0.00000 -0.00001 0.00001 -0.00000 1.83939 A5 3.27739 0.00000 -0.00007 0.00009 0.00002 3.27741 A6 3.14112 -0.00000 0.00033 -0.00018 0.00015 3.14127 D1 2.08233 -0.00000 -0.00016 0.00002 -0.00014 2.08218 D2 2.14116 -0.00000 -0.00014 -0.00030 -0.00044 2.14072 D3 -2.13943 -0.00000 -0.00015 -0.00033 -0.00048 -2.13991 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-5.246556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073342 -0.023818 -0.029965 2 1 0 -0.428372 -0.372467 0.795683 3 1 0 -0.412422 0.876058 -0.097375 4 8 0 2.820156 0.068054 0.149622 5 1 0 1.861544 -0.013601 0.018643 6 1 0 3.219372 -0.444258 -0.560137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964000 0.000000 3 H 0.964000 1.535129 0.000000 4 O 2.900521 3.341315 3.341173 0.000000 5 H 1.935524 2.444646 2.444561 0.970958 0.000000 6 H 3.361520 3.892227 3.891954 0.962078 1.537578 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4175493 6.4557899 6.4533973 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5940165375 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5928336332 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000019 0.000062 -0.000070 Rot= 1.000000 0.000004 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043812 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000177 0.000000541 0.000000330 2 1 -0.000000305 -0.000000781 -0.000000138 3 1 -0.000000044 0.000000523 0.000000298 4 8 -0.000000024 0.000000186 -0.000000186 5 1 -0.000000185 -0.000000203 -0.000000437 6 1 0.000000382 -0.000000266 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000781 RMS 0.000000341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000829 RMS 0.000000399 Search for a local minimum. Step number 16 out of a maximum of 24 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.88D-10 DEPred=-5.25D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.08D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58708 R2 0.03882 0.58712 R3 0.00150 0.00150 0.01386 R4 0.01956 0.01964 0.01337 0.53774 R5 -0.00026 -0.00017 -0.00011 0.00076 0.55477 A1 0.00414 0.00427 0.00150 -0.01036 -0.01512 A2 -0.01221 -0.01423 -0.00114 -0.00917 -0.00392 A3 -0.01125 -0.00906 -0.00047 -0.00861 -0.00523 A4 -0.00518 -0.00519 0.00190 -0.00252 0.00265 A5 0.00165 0.00162 0.00100 0.00085 0.00318 A6 -0.00135 -0.00099 -0.00024 -0.00026 0.00069 D1 -0.00057 -0.00065 0.00235 -0.00095 0.00122 D2 -0.01806 -0.01804 -0.00042 -0.01503 -0.00692 D3 0.02018 0.02006 0.00013 0.01660 0.00673 A1 A2 A3 A4 A5 A1 0.12525 A2 -0.01261 0.03740 A3 -0.01289 0.00054 0.02733 A4 -0.00281 0.00020 0.00094 0.15746 A5 -0.00025 -0.00005 0.00187 -0.00430 0.01080 A6 -0.00028 0.01105 -0.01222 -0.00018 -0.00034 D1 -0.00200 -0.01431 -0.00867 0.00207 0.00357 D2 -0.01432 0.00518 0.00297 0.00136 -0.00170 D3 0.01540 -0.00644 -0.00252 -0.00223 0.00113 A6 D1 D2 D3 A6 0.01189 D1 0.00094 0.01649 D2 0.00011 -0.00126 0.00584 D3 -0.00093 0.00113 -0.00482 0.00601 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00104 0.00189 0.00276 0.01141 0.01471 Eigenvalues --- 0.03879 0.11407 0.15772 0.52986 0.54829 Eigenvalues --- 0.55487 0.63606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.40790311D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63911 -0.63911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010387 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 0.00000 0.00000 -0.00000 0.00000 1.82170 R2 1.82170 0.00000 0.00000 -0.00000 0.00000 1.82170 R3 3.65761 0.00000 -0.00001 0.00000 -0.00000 3.65761 R4 1.83484 0.00000 0.00000 -0.00000 0.00000 1.83485 R5 1.81806 0.00000 -0.00000 0.00000 -0.00000 1.81806 A1 1.84207 0.00000 0.00001 0.00000 0.00001 1.84208 A2 1.92684 0.00000 -0.00010 0.00010 0.00001 1.92684 A3 1.92672 0.00000 0.00004 -0.00005 -0.00000 1.92672 A4 1.83939 0.00000 -0.00000 0.00001 0.00000 1.83939 A5 3.27741 0.00000 0.00001 0.00005 0.00006 3.27747 A6 3.14127 0.00000 0.00009 -0.00012 -0.00003 3.14124 D1 2.08218 0.00000 -0.00009 0.00010 0.00001 2.08219 D2 2.14072 -0.00000 -0.00028 -0.00007 -0.00035 2.14037 D3 -2.13991 -0.00000 -0.00031 -0.00004 -0.00035 -2.14027 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.661740D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073349 -0.023800 -0.029973 2 1 0 -0.428363 -0.372517 0.795654 3 1 0 -0.412429 0.876082 -0.097308 4 8 0 2.820144 0.068143 0.149558 5 1 0 1.861537 -0.013586 0.018587 6 1 0 3.219395 -0.444354 -0.560046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964001 0.000000 3 H 0.964001 1.535134 0.000000 4 O 2.900516 3.341320 3.341143 0.000000 5 H 1.935523 2.444649 2.444558 0.970959 0.000000 6 H 3.361549 3.892201 3.892021 0.962078 1.537581 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4183595 6.4558061 6.4534121 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5940218341 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5928389311 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000013 0.000024 -0.000012 Rot= 1.000000 0.000017 -0.000007 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000269 0.000000027 0.000000773 2 1 -0.000000253 0.000000274 -0.000000939 3 1 0.000000358 -0.000000404 0.000000686 4 8 -0.000000747 -0.000000456 0.000000058 5 1 0.000000743 0.000000600 -0.000000503 6 1 0.000000168 -0.000000041 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000939 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000727 RMS 0.000000409 Search for a local minimum. Step number 17 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.02D-10 DEPred=-1.66D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.02D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59565 R2 0.04715 0.59522 R3 -0.00020 -0.00019 0.01349 R4 0.02714 0.02702 0.01162 0.54482 R5 -0.00011 -0.00003 -0.00043 0.00100 0.55476 A1 0.00893 0.00892 0.00081 -0.00601 -0.01497 A2 -0.01508 -0.01696 -0.00107 -0.01157 -0.00404 A3 -0.00924 -0.00715 -0.00027 -0.00686 -0.00502 A4 -0.00441 -0.00444 0.00136 -0.00191 0.00236 A5 0.00318 0.00307 0.00039 0.00181 0.00279 A6 -0.00394 -0.00350 -0.00003 -0.00245 0.00069 D1 -0.00040 -0.00047 0.00193 -0.00120 0.00082 D2 -0.02092 -0.02081 0.00023 -0.01742 -0.00690 D3 0.02156 0.02142 -0.00013 0.01786 0.00683 A1 A2 A3 A4 A5 A1 0.12784 A2 -0.01431 0.03881 A3 -0.01194 -0.00055 0.02785 A4 -0.00223 -0.00029 0.00141 0.15627 A5 0.00070 -0.00111 0.00261 -0.00567 0.00959 A6 -0.00165 0.01209 -0.01298 -0.00050 -0.00097 D1 -0.00193 -0.01463 -0.00843 0.00096 0.00250 D2 -0.01594 0.00651 0.00206 0.00176 -0.00162 D3 0.01613 -0.00660 -0.00237 -0.00186 0.00167 A6 D1 D2 D3 A6 0.01267 D1 0.00096 0.01541 D2 0.00117 -0.00114 0.00644 D3 -0.00114 0.00141 -0.00548 0.00625 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00086 0.00178 0.00273 0.01029 0.01348 Eigenvalues --- 0.04143 0.11673 0.15661 0.53167 0.54830 Eigenvalues --- 0.55487 0.65913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.19142991D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.60395473D-04 Quartic linear search produced a step of 0.27998. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 -0.00000 0.00000 -0.00000 -0.00000 1.82170 R2 1.82170 -0.00000 0.00000 -0.00000 -0.00000 1.82170 R3 3.65761 0.00000 -0.00000 0.00001 0.00001 3.65762 R4 1.83485 -0.00000 0.00000 -0.00000 -0.00000 1.83485 R5 1.81806 0.00000 -0.00000 -0.00000 -0.00000 1.81806 A1 1.84208 -0.00000 0.00000 -0.00000 -0.00000 1.84208 A2 1.92684 0.00000 0.00000 0.00003 0.00003 1.92687 A3 1.92672 -0.00000 -0.00000 -0.00001 -0.00001 1.92670 A4 1.83939 0.00000 0.00000 0.00000 0.00000 1.83940 A5 3.27747 0.00000 0.00002 0.00001 0.00003 3.27750 A6 3.14124 0.00000 -0.00001 -0.00000 -0.00001 3.14123 D1 2.08219 0.00000 0.00000 0.00002 0.00003 2.08222 D2 2.14037 0.00000 -0.00010 -0.00001 -0.00011 2.14026 D3 -2.14027 -0.00000 -0.00010 -0.00001 -0.00011 -2.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.726562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073355 -0.023798 -0.029969 2 1 0 -0.428381 -0.372531 0.795646 3 1 0 -0.412424 0.876089 -0.097285 4 8 0 2.820143 0.068175 0.149534 5 1 0 1.861539 -0.013585 0.018563 6 1 0 3.219412 -0.444383 -0.560017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964001 0.000000 3 H 0.964001 1.535133 0.000000 4 O 2.900519 3.341346 3.341128 0.000000 5 H 1.935529 2.444675 2.444555 0.970958 0.000000 6 H 3.361571 3.892220 3.892043 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4197914 6.4557838 6.4533887 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939889365 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5928060379 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000005 0.000003 0.000004 Rot= 1.000000 0.000008 -0.000003 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000185 -0.000000156 0.000000451 2 1 -0.000000158 0.000000120 -0.000000623 3 1 0.000000338 -0.000000101 0.000000547 4 8 -0.000000370 -0.000000497 0.000000167 5 1 0.000000377 0.000000614 -0.000000387 6 1 -0.000000002 0.000000019 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000623 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000258 Search for a local minimum. Step number 18 out of a maximum of 24 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 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -3.63D-11 DEPred=-2.73D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.67D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59475 R2 0.04627 0.59436 R3 0.00076 0.00071 0.01274 R4 0.02682 0.02672 0.01245 0.54527 R5 0.00061 0.00068 -0.00058 0.00179 0.55483 A1 0.00841 0.00842 0.00142 -0.00614 -0.01454 A2 -0.01289 -0.01479 -0.00172 -0.00983 -0.00429 A3 -0.00949 -0.00743 0.00028 -0.00679 -0.00474 A4 -0.00197 -0.00208 0.00099 0.00028 0.00230 A5 0.00550 0.00531 0.00007 0.00370 0.00266 A6 -0.00359 -0.00314 -0.00050 -0.00239 0.00034 D1 0.00104 0.00092 0.00160 0.00007 0.00079 D2 -0.02120 -0.02105 0.00004 -0.01760 -0.00695 D3 0.02163 0.02152 0.00001 0.01792 0.00691 A1 A2 A3 A4 A5 A1 0.12727 A2 -0.01315 0.03722 A3 -0.01214 -0.00003 0.02796 A4 -0.00087 -0.00140 0.00235 0.15616 A5 0.00192 -0.00215 0.00353 -0.00579 0.00967 A6 -0.00148 0.01149 -0.01299 -0.00150 -0.00203 D1 -0.00107 -0.01521 -0.00807 0.00063 0.00231 D2 -0.01610 0.00651 0.00179 0.00143 -0.00205 D3 0.01618 -0.00607 -0.00260 -0.00148 0.00208 A6 D1 D2 D3 A6 0.01265 D1 0.00039 0.01519 D2 0.00147 -0.00142 0.00648 D3 -0.00097 0.00168 -0.00557 0.00636 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00082 0.00187 0.00274 0.00991 0.01243 Eigenvalues --- 0.04091 0.11639 0.15649 0.53214 0.54830 Eigenvalues --- 0.55496 0.65710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.34842908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24389572D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 -0.00000 0.00000 -0.00000 -0.00000 1.82170 R2 1.82170 -0.00000 0.00000 -0.00000 -0.00000 1.82170 R3 3.65762 0.00000 0.00000 0.00000 0.00000 3.65763 R4 1.83485 -0.00000 0.00000 -0.00000 -0.00000 1.83484 R5 1.81806 0.00000 0.00000 0.00000 0.00000 1.81806 A1 1.84208 -0.00000 0.00000 -0.00000 -0.00000 1.84207 A2 1.92687 0.00000 0.00000 0.00001 0.00001 1.92688 A3 1.92670 -0.00000 0.00000 -0.00000 -0.00000 1.92670 A4 1.83940 0.00000 0.00000 0.00000 0.00000 1.83940 A5 3.27750 -0.00000 0.00000 0.00001 0.00001 3.27751 A6 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D1 2.08222 0.00000 0.00000 0.00001 0.00001 2.08222 D2 2.14026 0.00000 0.00000 -0.00002 -0.00002 2.14023 D3 -2.14038 -0.00000 0.00000 -0.00002 -0.00002 -2.14040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.535496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073356 -0.023798 -0.029968 2 1 0 -0.428384 -0.372534 0.795644 3 1 0 -0.412425 0.876090 -0.097279 4 8 0 2.820144 0.068180 0.149530 5 1 0 1.861540 -0.013579 0.018555 6 1 0 3.219416 -0.444391 -0.560010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964001 0.000000 3 H 0.964000 1.535132 0.000000 4 O 2.900521 3.341350 3.341128 0.000000 5 H 1.935532 2.444682 2.444555 0.970958 0.000000 6 H 3.361576 3.892223 3.892051 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4201754 6.4557750 6.4533797 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939782172 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927953199 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 -0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000077 -0.000000139 0.000000232 2 1 -0.000000144 -0.000000065 -0.000000376 3 1 0.000000271 0.000000123 0.000000446 4 8 -0.000000128 -0.000000437 0.000000183 5 1 0.000000127 0.000000475 -0.000000310 6 1 -0.000000049 0.000000042 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000475 RMS 0.000000252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000153 Search for a local minimum. Step number 19 out of a maximum of 24 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 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -1.11D-11 DEPred=-6.54D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.19D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58867 R2 0.04067 0.58922 R3 0.00152 0.00142 0.01276 R4 0.02167 0.02193 0.01327 0.54126 R5 0.00084 0.00086 -0.00049 0.00219 0.55501 A1 0.00522 0.00548 0.00187 -0.00867 -0.01427 A2 -0.00672 -0.00905 -0.00246 -0.00498 -0.00477 A3 -0.01415 -0.01176 0.00166 -0.01014 -0.00409 A4 -0.00145 -0.00166 0.00182 0.00107 0.00260 A5 0.00530 0.00507 0.00099 0.00373 0.00296 A6 0.00209 0.00222 -0.00174 0.00197 -0.00020 D1 0.00102 0.00084 0.00193 0.00012 0.00093 D2 -0.02061 -0.02052 -0.00026 -0.01698 -0.00693 D3 0.02099 0.02096 -0.00002 0.01719 0.00686 A1 A2 A3 A4 A5 A1 0.12547 A2 -0.01020 0.03174 A3 -0.01452 0.00397 0.02600 A4 -0.00052 -0.00286 0.00482 0.15749 A5 0.00188 -0.00301 0.00548 -0.00437 0.01131 A6 0.00135 0.00693 -0.01041 -0.00363 -0.00361 D1 -0.00098 -0.01580 -0.00692 0.00124 0.00309 D2 -0.01579 0.00612 0.00185 0.00123 -0.00228 D3 0.01587 -0.00480 -0.00395 -0.00178 0.00172 A6 D1 D2 D3 A6 0.00937 D1 -0.00057 0.01551 D2 0.00118 -0.00150 0.00649 D3 0.00049 0.00154 -0.00552 0.00643 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00078 0.00191 0.00278 0.00966 0.01190 Eigenvalues --- 0.03350 0.11522 0.15797 0.53159 0.54829 Eigenvalues --- 0.55517 0.64170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.25528504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76935841D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 -0.00000 0.00000 -0.00000 -0.00000 1.82170 R2 1.82170 -0.00000 0.00000 -0.00000 -0.00000 1.82170 R3 3.65763 -0.00000 0.00000 0.00000 0.00000 3.65763 R4 1.83484 -0.00000 0.00000 -0.00000 -0.00000 1.83484 R5 1.81806 0.00000 0.00000 0.00000 0.00000 1.81806 A1 1.84207 -0.00000 0.00000 -0.00000 -0.00000 1.84207 A2 1.92688 0.00000 0.00000 0.00001 0.00001 1.92688 A3 1.92670 -0.00000 0.00000 -0.00000 -0.00000 1.92670 A4 1.83940 -0.00000 0.00000 0.00000 0.00000 1.83940 A5 3.27751 -0.00000 0.00000 0.00001 0.00001 3.27751 A6 3.14125 0.00000 0.00000 0.00004 0.00004 3.14129 D1 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 D2 2.14023 0.00000 0.00000 -0.00003 -0.00003 2.14020 D3 -2.14040 -0.00000 0.00000 -0.00003 -0.00003 -2.14043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.945670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073357 -0.023796 -0.029968 2 1 0 -0.428383 -0.372539 0.795641 3 1 0 -0.412428 0.876091 -0.097272 4 8 0 2.820144 0.068184 0.149527 5 1 0 1.861541 -0.013570 0.018544 6 1 0 3.219419 -0.444402 -0.560000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964000 0.000000 3 H 0.964000 1.535131 0.000000 4 O 2.900522 3.341352 3.341130 0.000000 5 H 1.935534 2.444687 2.444555 0.970958 0.000000 6 H 3.361580 3.892222 3.892061 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4205350 6.4557689 6.4533734 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939710839 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927881876 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= -0.000001 0.000002 -0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000004 -0.000000124 0.000000051 2 1 -0.000000102 -0.000000188 -0.000000208 3 1 0.000000194 0.000000306 0.000000375 4 8 0.000000099 -0.000000341 0.000000165 5 1 -0.000000101 0.000000291 -0.000000193 6 1 -0.000000087 0.000000057 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000375 RMS 0.000000199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000098 Search for a local minimum. Step number 20 out of a maximum of 24 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 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -9.63D-12 DEPred=-5.95D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.78D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59098 R2 0.04325 0.59206 R3 -0.00028 -0.00042 0.01300 R4 0.02308 0.02358 0.01180 0.54235 R5 -0.00003 -0.00002 -0.00031 0.00161 0.55513 A1 0.00616 0.00654 0.00094 -0.00805 -0.01466 A2 -0.00444 -0.00696 -0.00186 -0.00293 -0.00464 A3 -0.01879 -0.01629 0.00196 -0.01396 -0.00380 A4 -0.00456 -0.00484 0.00224 -0.00151 0.00276 A5 0.00189 0.00161 0.00129 0.00060 0.00299 A6 0.00596 0.00589 -0.00158 0.00518 -0.00029 D1 -0.00089 -0.00109 0.00222 -0.00157 0.00101 D2 -0.02109 -0.02101 0.00008 -0.01705 -0.00667 D3 0.02199 0.02203 -0.00029 0.01787 0.00663 A1 A2 A3 A4 A5 A1 0.12564 A2 -0.00916 0.02898 A3 -0.01689 0.00703 0.02391 A4 -0.00216 -0.00162 0.00455 0.15784 A5 0.00000 -0.00147 0.00475 -0.00442 0.01100 A6 0.00329 0.00383 -0.00772 -0.00288 -0.00242 D1 -0.00198 -0.01525 -0.00675 0.00137 0.00316 D2 -0.01595 0.00558 0.00294 0.00192 -0.00156 D3 0.01637 -0.00463 -0.00464 -0.00234 0.00122 A6 D1 D2 D3 A6 0.00634 D1 -0.00036 0.01568 D2 0.00027 -0.00113 0.00662 D3 0.00095 0.00125 -0.00573 0.00662 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00074 0.00185 0.00271 0.00971 0.01192 Eigenvalues --- 0.02539 0.11589 0.15834 0.53182 0.54828 Eigenvalues --- 0.55530 0.64839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.64479558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44193923D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 0.00000 0.00000 -0.00000 -0.00000 1.82170 R2 1.82170 0.00000 0.00000 -0.00000 -0.00000 1.82170 R3 3.65763 -0.00000 0.00000 0.00000 0.00000 3.65763 R4 1.83484 0.00000 0.00000 -0.00000 -0.00000 1.83484 R5 1.81806 -0.00000 0.00000 0.00000 0.00000 1.81806 A1 1.84207 0.00000 0.00000 -0.00000 -0.00000 1.84207 A2 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A3 1.92670 -0.00000 0.00000 -0.00000 -0.00000 1.92670 A4 1.83940 -0.00000 0.00000 -0.00000 -0.00000 1.83940 A5 3.27751 -0.00000 0.00000 -0.00000 -0.00000 3.27751 A6 3.14129 0.00000 0.00000 0.00003 0.00003 3.14132 D1 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 D2 2.14020 0.00000 0.00000 -0.00002 -0.00002 2.14019 D3 -2.14043 -0.00000 0.00000 -0.00002 -0.00002 -2.14045 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.179652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073356 -0.023795 -0.029969 2 1 0 -0.428381 -0.372543 0.795639 3 1 0 -0.412431 0.876091 -0.097269 4 8 0 2.820145 0.068185 0.149526 5 1 0 1.861542 -0.013560 0.018540 6 1 0 3.219418 -0.444410 -0.559996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964000 0.000000 3 H 0.964000 1.535130 0.000000 4 O 2.900522 3.341351 3.341133 0.000000 5 H 1.935534 2.444688 2.444554 0.970958 0.000000 6 H 3.361578 3.892216 3.892065 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4205593 6.4557681 6.4533727 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939717723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927888759 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000043 -0.000000024 -0.000000079 2 1 -0.000000094 -0.000000299 -0.000000065 3 1 0.000000134 0.000000397 0.000000318 4 8 0.000000176 -0.000000275 0.000000131 5 1 -0.000000166 0.000000120 -0.000000120 6 1 -0.000000094 0.000000082 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000397 RMS 0.000000185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000095 Search for a local minimum. Step number 21 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -5.09D-12 DEPred=-3.18D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.83D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60626 R2 0.05799 0.60629 R3 -0.00306 -0.00302 0.01301 R4 0.03562 0.03569 0.00952 0.55294 R5 -0.00100 -0.00093 -0.00027 0.00097 0.55524 A1 0.01387 0.01397 -0.00044 -0.00158 -0.01507 A2 -0.00768 -0.01022 -0.00075 -0.00564 -0.00434 A3 -0.02076 -0.01798 0.00157 -0.01544 -0.00383 A4 -0.00802 -0.00791 0.00235 -0.00402 0.00296 A5 -0.00017 -0.00012 0.00102 -0.00100 0.00298 A6 0.00460 0.00443 -0.00062 0.00406 -0.00005 D1 -0.00338 -0.00343 0.00230 -0.00368 0.00105 D2 -0.02365 -0.02358 0.00055 -0.01917 -0.00651 D3 0.02562 0.02551 -0.00082 0.02073 0.00638 A1 A2 A3 A4 A5 A1 0.12932 A2 -0.01122 0.02801 A3 -0.01746 0.00973 0.02104 A4 -0.00375 0.00008 0.00355 0.15825 A5 -0.00091 -0.00010 0.00344 -0.00473 0.01033 A6 0.00224 0.00197 -0.00449 -0.00132 -0.00085 D1 -0.00322 -0.01451 -0.00688 0.00150 0.00303 D2 -0.01734 0.00583 0.00368 0.00250 -0.00123 D3 0.01826 -0.00522 -0.00531 -0.00309 0.00088 A6 D1 D2 D3 A6 0.00357 D1 0.00024 0.01580 D2 0.00018 -0.00079 0.00703 D3 0.00079 0.00081 -0.00630 0.00739 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00074 0.00160 0.00267 0.00978 0.01217 Eigenvalues --- 0.01802 0.11912 0.15874 0.53352 0.54830 Eigenvalues --- 0.55540 0.68906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.18388670D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.38045221D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 R2 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 R3 3.65763 -0.00000 0.00000 -0.00000 -0.00000 3.65763 R4 1.83484 0.00000 0.00000 0.00000 0.00000 1.83484 R5 1.81806 -0.00000 0.00000 -0.00000 -0.00000 1.81806 A1 1.84207 0.00000 0.00000 -0.00000 -0.00000 1.84207 A2 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A3 1.92670 -0.00000 0.00000 -0.00000 -0.00000 1.92670 A4 1.83940 -0.00000 0.00000 -0.00000 -0.00000 1.83940 A5 3.27751 -0.00000 0.00000 -0.00000 -0.00000 3.27750 A6 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 D1 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08222 D2 2.14019 -0.00000 0.00000 -0.00001 -0.00001 2.14018 D3 -2.14045 0.00000 0.00000 -0.00001 -0.00001 -2.14046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.700478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073356 -0.023795 -0.029970 2 1 0 -0.428376 -0.372545 0.795639 3 1 0 -0.412434 0.876091 -0.097267 4 8 0 2.820145 0.068184 0.149527 5 1 0 1.861542 -0.013552 0.018537 6 1 0 3.219416 -0.444415 -0.559993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964000 0.000000 3 H 0.964000 1.535130 0.000000 4 O 2.900522 3.341346 3.341136 0.000000 5 H 1.935533 2.444686 2.444553 0.970958 0.000000 6 H 3.361575 3.892208 3.892067 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4203506 6.4557716 6.4533764 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939776226 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927947255 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000050 0.000000072 -0.000000103 2 1 -0.000000071 -0.000000302 -0.000000072 3 1 0.000000084 0.000000377 0.000000319 4 8 0.000000179 -0.000000198 0.000000092 5 1 -0.000000190 -0.000000023 -0.000000035 6 1 -0.000000051 0.000000074 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000377 RMS 0.000000173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000080 Search for a local minimum. Step number 22 out of a maximum of 24 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 8 9 10 11 12 13 14 15 16 17 18 22 DE= -2.10D-12 DEPred=-1.70D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.25D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61665 R2 0.06800 0.61594 R3 -0.00259 -0.00255 0.01248 R4 0.04451 0.04426 0.00983 0.56095 R5 -0.00073 -0.00066 -0.00049 0.00138 0.55530 A1 0.01934 0.01923 -0.00031 0.00324 -0.01484 A2 -0.00988 -0.01227 -0.00056 -0.00745 -0.00431 A3 -0.02033 -0.01766 0.00092 -0.01515 -0.00405 A4 -0.00568 -0.00566 0.00156 -0.00213 0.00269 A5 0.00322 0.00313 0.00019 0.00153 0.00261 A6 0.00278 0.00267 -0.00015 0.00243 0.00002 D1 -0.00328 -0.00332 0.00189 -0.00372 0.00089 D2 -0.02672 -0.02651 0.00056 -0.02154 -0.00640 D3 0.02731 0.02715 -0.00058 0.02212 0.00645 A1 A2 A3 A4 A5 A1 0.13208 A2 -0.01244 0.02822 A3 -0.01732 0.01011 0.01995 A4 -0.00248 0.00030 0.00212 0.15698 A5 0.00083 -0.00016 0.00197 -0.00600 0.00936 A6 0.00125 0.00194 -0.00369 -0.00051 -0.00016 D1 -0.00317 -0.01436 -0.00735 0.00081 0.00238 D2 -0.01896 0.00628 0.00399 0.00244 -0.00167 D3 0.01917 -0.00558 -0.00519 -0.00253 0.00164 A6 D1 D2 D3 A6 0.00317 D1 0.00059 0.01552 D2 0.00033 -0.00070 0.00770 D3 0.00046 0.00096 -0.00683 0.00766 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00072 0.00151 0.00272 0.00962 0.01209 Eigenvalues --- 0.01534 0.12157 0.15743 0.53461 0.54831 Eigenvalues --- 0.55550 0.71743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.00096915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17363154D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 R2 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 R3 3.65763 -0.00000 0.00000 -0.00000 -0.00000 3.65762 R4 1.83484 0.00000 0.00000 0.00000 0.00000 1.83484 R5 1.81806 0.00000 0.00000 0.00000 0.00000 1.81806 A1 1.84207 0.00000 0.00000 0.00000 0.00000 1.84207 A2 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A3 1.92670 -0.00000 0.00000 -0.00000 -0.00000 1.92670 A4 1.83940 -0.00000 0.00000 -0.00000 -0.00000 1.83940 A5 3.27750 -0.00000 0.00000 -0.00000 -0.00000 3.27750 A6 3.14135 0.00000 0.00000 0.00001 0.00001 3.14136 D1 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 D2 2.14018 -0.00000 0.00000 -0.00000 -0.00000 2.14018 D3 -2.14046 0.00000 0.00000 -0.00000 -0.00000 -2.14046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.329030D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.964 -DE/DX = 0.0 ! ! R2 R(1,3) 0.964 -DE/DX = 0.0 ! ! R3 R(1,5) 1.9355 -DE/DX = 0.0 ! ! R4 R(4,5) 0.971 -DE/DX = 0.0 ! ! R5 R(4,6) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.543 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.4022 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.3916 -DE/DX = 0.0 ! ! A4 A(5,4,6) 105.3897 -DE/DX = 0.0 ! ! A5 L(1,5,4,6,-1) 187.7871 -DE/DX = 0.0 ! ! A6 L(1,5,4,6,-2) 179.9861 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 119.3027 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 122.6233 -DE/DX = 0.0 ! ! D3 D(3,1,4,6) -122.6391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073356 -0.023795 -0.029970 2 1 0 -0.428376 -0.372545 0.795639 3 1 0 -0.412434 0.876091 -0.097267 4 8 0 2.820145 0.068184 0.149527 5 1 0 1.861542 -0.013552 0.018537 6 1 0 3.219416 -0.444415 -0.559993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964000 0.000000 3 H 0.964000 1.535130 0.000000 4 O 2.900522 3.341346 3.341136 0.000000 5 H 1.935533 2.444686 2.444553 0.970958 0.000000 6 H 3.361575 3.892208 3.892067 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4203506 6.4557716 6.4533764 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16089 -19.10165 -1.04898 -0.98953 -0.56840 Alpha occ. eigenvalues -- -0.51587 -0.43003 -0.37122 -0.34748 -0.29516 Alpha virt. eigenvalues -- -0.03400 0.01043 0.02309 0.06824 0.12530 Alpha virt. eigenvalues -- 0.13000 0.13415 0.15675 0.17188 0.18559 Alpha virt. eigenvalues -- 0.21031 0.21140 0.21864 0.24601 0.30362 Alpha virt. eigenvalues -- 0.32474 0.48163 0.53017 0.54558 0.61320 Alpha virt. eigenvalues -- 0.93584 0.95550 0.99975 1.02073 1.02553 Alpha virt. eigenvalues -- 1.04723 1.11100 1.11354 1.18130 1.20307 Alpha virt. eigenvalues -- 1.25047 1.30691 1.37418 1.43082 1.62031 Alpha virt. eigenvalues -- 1.67184 1.70007 1.70395 1.76236 1.97249 Alpha virt. eigenvalues -- 2.00337 2.03910 2.06402 2.13734 2.33066 Alpha virt. eigenvalues -- 2.38041 2.47555 2.51012 2.52059 2.59977 Alpha virt. eigenvalues -- 2.81294 2.91448 2.99285 3.08829 4.95965 Alpha virt. eigenvalues -- 4.96302 5.37728 5.41124 5.81839 5.88086 Alpha virt. eigenvalues -- 6.76106 6.78218 6.79812 6.82512 6.84651 Alpha virt. eigenvalues -- 6.88539 6.93287 6.97444 7.06360 7.16613 Alpha virt. eigenvalues -- 49.83886 49.90697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.008739 0.307994 0.307996 0.014782 -0.063705 -0.000389 2 H 0.307994 0.421487 -0.021455 -0.002186 0.005227 0.000442 3 H 0.307996 -0.021455 0.421483 -0.002187 0.005228 0.000443 4 O 0.014782 -0.002186 -0.002187 8.034015 0.284529 0.278061 5 H -0.063705 0.005227 0.005228 0.284529 0.440427 -0.014229 6 H -0.000389 0.000442 0.000443 0.278061 -0.014229 0.472745 Mulliken charges: 1 1 O -0.575417 2 H 0.288491 3 H 0.288492 4 O -0.607015 5 H 0.342522 6 H 0.262927 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.001566 4 O -0.001566 Electronic spatial extent (au): = 319.0858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7602 Y= -0.0781 Z= -0.1574 Tot= 2.7658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9864 YY= -12.4275 ZZ= -12.8358 XY= -4.0236 XZ= -5.7570 YZ= -0.3725 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2365 YY= 2.3224 ZZ= 1.9141 XY= -4.0236 XZ= -5.7570 YZ= -0.3725 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.2229 YYY= 0.0705 ZZZ= -1.9702 XYY= -20.3679 XXY= -11.4239 XXZ= -16.4833 XZZ= -19.0021 YZZ= -0.9819 YYZ= -1.0156 XYZ= 2.6969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.4778 YYYY= -14.6171 ZZZZ= -15.4478 XXXY= -38.4919 XXXZ= -57.0176 YYYX= -3.3777 YYYZ= -0.2818 ZZZX= -7.9373 ZZZY= -0.3723 XXYY= -61.5944 XXZZ= -58.3333 YYZZ= -5.0797 XXYZ= 6.9446 YYXZ= -2.7982 ZZXY= -1.0699 N-N= 3.659279472548D+01 E-N=-4.349763230544D+02 KE= 1.524373399850D+02 Unable to Open any file for archive entry. 1\1\GINC-ANTEC12\FOpt\RB3LYP\6-311++G(2d,p)\H4O2\JACK\03-Oct-2022\0\\# N B3LYP/6-311++G(2d,p) OPT=vtight FREQ EmpiricalDispersion=GD3 NOSYMME TRY\\2wat-6311ppG2dp-b3lyp-d3-opfr\\0,1\O,-0.0733558876,-0.0237945635, -0.029970429\H,-0.4283761428,-0.3725451031,0.7956385244\H,-0.412434113 3,0.876090683,-0.0972668154\O,2.8201447884,0.0681837656,0.1495270585\H ,1.861541809,-0.0135517956,0.0185368962\H,3.2194155463,-0.4444149864,- 0.5599932346\\Version=ES64L-G16RevC.01\HF=-152.9290438\RMSD=3.981e-09\ RMSF=1.727e-07\Dipole=-1.0859527,-0.0307445,-0.0619229\Quadrupole=-3.1 497392,1.7266707,1.4230685,-2.9914797,-4.2802128,-0.2769584\PG=C01 [X( H4O2)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Oct 3 11:19:33 2022. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(2d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" ----------------------------- 2wat-6311ppG2dp-b3lyp-d3-opfr ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0733558876,-0.0237945635,-0.029970429 H,0,-0.4283761428,-0.3725451031,0.7956385244 H,0,-0.4124341133,0.876090683,-0.0972668154 O,0,2.8201447884,0.0681837656,0.1495270585 H,0,1.861541809,-0.0135517956,0.0185368962 H,0,3.2194155463,-0.4444149864,-0.5599932346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.964 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.964 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.9355 calculate D2E/DX2 analytically ! ! R4 R(4,5) 0.971 calculate D2E/DX2 analytically ! ! R5 R(4,6) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.543 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.4022 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.3916 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 105.3897 calculate D2E/DX2 analytically ! ! A5 L(1,5,4,6,-1) 187.7871 calculate D2E/DX2 analytically ! ! A6 L(1,5,4,6,-2) 179.9861 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 119.3027 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 122.6233 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,6) -122.6391 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073356 -0.023795 -0.029970 2 1 0 -0.428376 -0.372545 0.795639 3 1 0 -0.412434 0.876091 -0.097267 4 8 0 2.820145 0.068184 0.149527 5 1 0 1.861542 -0.013552 0.018537 6 1 0 3.219416 -0.444415 -0.559993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964000 0.000000 3 H 0.964000 1.535130 0.000000 4 O 2.900522 3.341346 3.341136 0.000000 5 H 1.935533 2.444686 2.444553 0.970958 0.000000 6 H 3.361575 3.892208 3.892067 0.962078 1.537583 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 215.4203506 6.4557716 6.4533764 Standard basis: 6-311++G(2d,p) (5D, 7F) 82 basis functions, 120 primitive gaussians, 86 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5939776226 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5927947255 Hartrees. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.06D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch2/webmo-7009/15960/Gau-81902.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9432804. 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(RB3LYP) = -152.929043813 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 82 NBasis= 82 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 82 NOA= 10 NOB= 10 NVA= 72 NVB= 72 **** Warning!!: The largest alpha MO coefficient is 0.12276687D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 canonical form, NReq=9424558. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 3.43D-15 4.76D-09 XBig12= 8.45D+00 1.18D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.43D-15 4.76D-09 XBig12= 5.35D-01 2.48D-01. 18 vectors produced by pass 2 Test12= 3.43D-15 4.76D-09 XBig12= 3.97D-03 1.59D-02. 18 vectors produced by pass 3 Test12= 3.43D-15 4.76D-09 XBig12= 1.25D-05 8.15D-04. 18 vectors produced by pass 4 Test12= 3.43D-15 4.76D-09 XBig12= 2.09D-08 2.87D-05. 8 vectors produced by pass 5 Test12= 3.43D-15 4.76D-09 XBig12= 1.44D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 3.43D-15 4.76D-09 XBig12= 7.11D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 101 with 21 vectors. Isotropic polarizability for W= 0.000000 16.59 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. ********************************************************************** Alpha occ. eigenvalues -- -19.16089 -19.10164 -1.04898 -0.98953 -0.56840 Alpha occ. eigenvalues -- -0.51587 -0.43003 -0.37122 -0.34748 -0.29516 Alpha virt. eigenvalues -- -0.03400 0.01043 0.02309 0.06824 0.12530 Alpha virt. eigenvalues -- 0.13000 0.13415 0.15675 0.17188 0.18559 Alpha virt. eigenvalues -- 0.21031 0.21140 0.21864 0.24601 0.30362 Alpha virt. eigenvalues -- 0.32474 0.48163 0.53017 0.54558 0.61320 Alpha virt. eigenvalues -- 0.93584 0.95550 0.99975 1.02073 1.02553 Alpha virt. eigenvalues -- 1.04723 1.11100 1.11354 1.18130 1.20307 Alpha virt. eigenvalues -- 1.25047 1.30691 1.37418 1.43082 1.62031 Alpha virt. eigenvalues -- 1.67184 1.70007 1.70395 1.76236 1.97249 Alpha virt. eigenvalues -- 2.00337 2.03910 2.06402 2.13734 2.33066 Alpha virt. eigenvalues -- 2.38041 2.47555 2.51012 2.52059 2.59977 Alpha virt. eigenvalues -- 2.81294 2.91448 2.99285 3.08829 4.95965 Alpha virt. eigenvalues -- 4.96302 5.37728 5.41124 5.81839 5.88086 Alpha virt. eigenvalues -- 6.76106 6.78218 6.79812 6.82512 6.84650 Alpha virt. eigenvalues -- 6.88539 6.93287 6.97444 7.06360 7.16613 Alpha virt. eigenvalues -- 49.83886 49.90697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.008739 0.307994 0.307996 0.014782 -0.063705 -0.000389 2 H 0.307994 0.421487 -0.021455 -0.002186 0.005227 0.000442 3 H 0.307996 -0.021455 0.421483 -0.002187 0.005228 0.000443 4 O 0.014782 -0.002186 -0.002187 8.034015 0.284529 0.278061 5 H -0.063705 0.005227 0.005228 0.284529 0.440427 -0.014229 6 H -0.000389 0.000442 0.000443 0.278061 -0.014229 0.472745 Mulliken charges: 1 1 O -0.575417 2 H 0.288491 3 H 0.288492 4 O -0.607015 5 H 0.342522 6 H 0.262927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.001566 4 O -0.001566 APT charges: 1 1 O -0.581573 2 H 0.283735 3 H 0.283733 4 O -0.633504 5 H 0.392798 6 H 0.254811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.014105 4 O 0.014105 Electronic spatial extent (au): = 319.0858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7602 Y= -0.0781 Z= -0.1574 Tot= 2.7658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9864 YY= -12.4275 ZZ= -12.8358 XY= -4.0236 XZ= -5.7570 YZ= -0.3725 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2365 YY= 2.3224 ZZ= 1.9141 XY= -4.0236 XZ= -5.7570 YZ= -0.3725 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.2229 YYY= 0.0705 ZZZ= -1.9702 XYY= -20.3679 XXY= -11.4239 XXZ= -16.4833 XZZ= -19.0021 YZZ= -0.9819 YYZ= -1.0156 XYZ= 2.6969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.4778 YYYY= -14.6171 ZZZZ= -15.4478 XXXY= -38.4919 XXXZ= -57.0176 YYYX= -3.3777 YYYZ= -0.2818 ZZZX= -7.9373 ZZZY= -0.3723 XXYY= -61.5944 XXZZ= -58.3333 YYZZ= -5.0797 XXYZ= 6.9446 YYXZ= -2.7982 ZZXY= -1.0699 N-N= 3.659279472548D+01 E-N=-4.349763230518D+02 KE= 1.524373399632D+02 Exact polarizability: 19.047 -0.446 15.515 -0.566 -0.438 15.200 Approx polarizability: 20.578 -0.799 18.610 -1.087 -0.325 18.358 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6257 -0.0010 0.0004 0.0015 1.0290 3.9894 Low frequencies --- 143.3349 164.2947 167.6577 Diagonal vibrational polarizability: 249.7190253 187.2438713 114.3453935 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 A A A Frequencies -- 143.3349 164.2945 167.6577 Red. masses -- 1.0627 1.3289 1.0378 Frc consts -- 0.0129 0.0211 0.0172 IR Inten -- 193.6329 188.5658 2.6199 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.01 0.01 -0.06 0.02 0.02 0.00 0.03 -0.02 2 1 0.11 0.35 0.21 -0.48 -0.17 -0.24 0.59 -0.11 0.17 3 1 -0.11 -0.08 -0.40 -0.49 -0.17 -0.25 -0.59 -0.19 0.05 4 8 -0.00 -0.05 0.03 0.13 -0.00 -0.00 -0.00 -0.02 0.02 5 1 0.00 0.01 -0.01 0.06 0.26 0.36 0.00 0.35 -0.25 6 1 0.01 0.65 -0.46 -0.31 -0.12 -0.17 -0.00 -0.15 0.11 4 5 6 A A A Frequencies -- 195.8315 391.3674 669.7158 Red. masses -- 3.0458 1.1102 1.0432 Frc consts -- 0.0688 0.1002 0.2757 IR Inten -- 116.2664 79.3279 153.8491 Atom AN X Y Z X Y Z X Y Z 1 8 0.29 0.02 0.04 0.04 0.04 0.05 -0.00 -0.03 0.02 2 1 -0.15 -0.18 -0.24 -0.37 -0.15 -0.20 -0.29 0.06 -0.06 3 1 -0.15 -0.17 -0.25 -0.37 -0.14 -0.21 0.29 0.07 -0.03 4 8 -0.22 -0.01 -0.01 -0.03 -0.01 -0.01 -0.00 -0.02 0.02 5 1 -0.29 0.23 0.32 0.05 -0.30 -0.42 0.01 0.73 -0.52 6 1 -0.61 -0.11 -0.16 0.52 0.13 0.20 0.00 0.00 -0.00 7 8 9 A A A Frequencies -- 1627.0738 1639.4477 3694.4550 Red. masses -- 1.0842 1.0769 1.0550 Frc consts -- 1.6912 1.7054 8.4839 IR Inten -- 111.7094 28.3774 340.7277 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.03 -0.04 -0.02 0.01 0.02 -0.00 0.00 0.00 2 1 -0.30 0.54 0.10 0.17 -0.28 -0.04 0.02 0.02 -0.05 3 1 -0.30 -0.07 0.54 0.17 0.05 -0.27 0.02 -0.06 0.01 4 8 -0.01 -0.02 -0.02 -0.03 -0.03 -0.04 -0.05 -0.01 -0.02 5 1 -0.05 0.20 0.28 -0.11 0.38 0.53 0.95 0.06 0.10 6 1 0.28 0.07 0.11 0.53 0.14 0.20 -0.14 0.13 0.18 10 11 12 A A A Frequencies -- 3806.2689 3885.6378 3905.4332 Red. masses -- 1.0445 1.0728 1.0826 Frc consts -- 8.9155 9.5433 9.7289 IR Inten -- 14.3033 82.0116 84.4101 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.06 0.04 2 1 -0.24 -0.29 0.59 0.01 0.01 -0.02 0.26 0.26 -0.60 3 1 -0.23 0.66 -0.09 0.01 -0.02 0.00 -0.25 0.66 -0.05 4 8 -0.00 -0.00 -0.00 0.04 -0.03 -0.04 0.00 -0.00 0.00 5 1 0.08 0.00 0.00 -0.24 -0.04 -0.05 -0.00 -0.00 0.00 6 1 -0.03 0.03 0.04 -0.42 0.51 0.70 -0.00 0.00 -0.00 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 36.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8.37777 279.55469 279.65844 X 0.99966 0.01008 -0.02389 Y 0.00554 0.81695 0.57668 Z 0.02534 -0.57661 0.81662 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 10.33855 0.30983 0.30971 Rotational constants (GHZ): 215.42035 6.45577 6.45338 Zero-point vibrational energy 121364.3 (Joules/Mol) 29.00675 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.23 236.38 241.22 281.76 563.09 (Kelvin) 963.57 2341.00 2358.80 5315.50 5476.37 5590.57 5619.05 Zero-point correction= 0.046225 (Hartree/Particle) Thermal correction to Energy= 0.051961 Thermal correction to Enthalpy= 0.052905 Thermal correction to Gibbs Free Energy= 0.020108 Sum of electronic and zero-point Energies= -152.882819 Sum of electronic and thermal Energies= -152.877083 Sum of electronic and thermal Enthalpies= -152.876139 Sum of electronic and thermal Free Energies= -152.908936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.606 15.956 69.028 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.674 Rotational 0.889 2.981 21.110 Vibrational 30.829 9.994 11.244 Vibration 1 0.616 1.910 2.759 Vibration 2 0.623 1.886 2.500 Vibration 3 0.624 1.882 2.462 Vibration 4 0.636 1.846 2.172 Vibration 5 0.759 1.489 0.995 Q Log10(Q) Ln(Q) Total Bot 0.563879D-09 -9.248814 -21.296182 Total V=0 0.103106D+13 12.013284 27.661608 Vib (Bot) 0.724334D-20 -20.140061 -46.374205 Vib (Bot) 1 0.141731D+01 0.151466 0.348764 Vib (Bot) 2 0.122886D+01 0.089503 0.206087 Vib (Bot) 3 0.120292D+01 0.080237 0.184752 Vib (Bot) 4 0.101980D+01 0.008517 0.019611 Vib (Bot) 5 0.458278D+00 -0.338871 -0.780280 Vib (V=0) 0.132445D+02 1.122037 2.583585 Vib (V=0) 1 0.200292D+01 0.301664 0.694608 Vib (V=0) 2 0.182669D+01 0.261664 0.602504 Vib (V=0) 3 0.180270D+01 0.255923 0.589283 Vib (V=0) 4 0.163578D+01 0.213725 0.492121 Vib (V=0) 5 0.117825D+01 0.071236 0.164027 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.849747D+07 6.929290 15.955280 Rotational 0.916130D+04 3.961957 9.122743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000053 0.000000054 -0.000000102 2 1 -0.000000067 -0.000000307 -0.000000070 3 1 0.000000076 0.000000399 0.000000316 4 8 0.000000173 -0.000000203 0.000000092 5 1 -0.000000176 -0.000000019 -0.000000040 6 1 -0.000000060 0.000000076 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000399 RMS 0.000000174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000177 RMS 0.000000083 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53435 R2 -0.00451 0.53434 R3 0.00106 0.00106 0.01201 R4 -0.00092 -0.00092 0.01311 0.50806 R5 -0.00000 -0.00000 -0.00047 -0.00425 0.53904 A1 0.01769 0.01776 0.00016 0.00035 -0.00004 A2 -0.00424 -0.00621 0.00015 0.00046 -0.00001 A3 -0.00532 -0.00238 0.00050 0.00148 -0.00006 A4 -0.00012 -0.00012 0.00277 0.02512 0.02984 A5 0.00222 0.00227 -0.00020 -0.00195 -0.00096 A6 0.00014 -0.00014 0.00000 -0.00000 -0.00000 D1 0.00245 0.00170 0.00053 0.00153 -0.00007 D2 -0.00789 -0.00818 -0.00026 0.00146 -0.00007 D3 0.00788 0.00819 0.00026 -0.00146 0.00007 A1 A2 A3 A4 A5 A1 0.06502 A2 -0.02111 0.01039 A3 -0.01896 0.00202 0.01521 A4 -0.00021 -0.00004 -0.00025 0.14646 A5 0.00548 -0.00099 0.00095 -0.00528 0.00923 A6 -0.00008 0.00211 -0.00314 0.00000 -0.00006 D1 0.00274 0.00114 -0.00062 -0.00030 0.00251 D2 -0.02786 0.00964 0.00633 -0.00019 -0.00244 D3 0.02783 -0.00893 -0.00737 0.00019 0.00242 A6 D1 D2 D3 A6 0.00303 D1 0.00081 0.00263 D2 0.00071 -0.00142 0.01274 D3 0.00006 0.00169 -0.01179 0.01252 ITU= 0 Eigenvalues --- 0.00071 0.00148 0.00265 0.00967 0.01164 Eigenvalues --- 0.01414 0.09956 0.14267 0.50994 0.53221 Eigenvalues --- 0.53887 0.54148 Angle between quadratic step and forces= 78.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 R2 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 R3 3.65763 -0.00000 0.00000 -0.00000 -0.00000 3.65762 R4 1.83484 0.00000 0.00000 0.00000 0.00000 1.83484 R5 1.81806 0.00000 0.00000 0.00000 0.00000 1.81806 A1 1.84207 0.00000 0.00000 0.00000 0.00000 1.84207 A2 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A3 1.92670 -0.00000 0.00000 -0.00000 -0.00000 1.92670 A4 1.83940 -0.00000 0.00000 -0.00000 -0.00000 1.83940 A5 3.27750 -0.00000 0.00000 -0.00000 -0.00000 3.27750 A6 3.14135 0.00000 0.00000 0.00001 0.00001 3.14136 D1 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 D2 2.14018 -0.00000 0.00000 -0.00000 -0.00000 2.14018 D3 -2.14046 0.00000 0.00000 -0.00000 -0.00000 -2.14046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.038322D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.964 -DE/DX = 0.0 ! ! R2 R(1,3) 0.964 -DE/DX = 0.0 ! ! R3 R(1,5) 1.9355 -DE/DX = 0.0 ! ! R4 R(4,5) 0.971 -DE/DX = 0.0 ! ! R5 R(4,6) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.5431 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.402 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.3916 -DE/DX = 0.0 ! ! A4 A(5,4,6) 105.3897 -DE/DX = 0.0 ! ! A5 L(1,5,4,6,-1) 187.7869 -DE/DX = 0.0 ! ! A6 L(1,5,4,6,-2) 179.9867 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 119.3025 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 122.6231 -DE/DX = 0.0 ! ! D3 D(3,1,4,6) -122.6393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108815D+01 0.276580D+01 0.922573D+01 x -0.108595D+01 -0.276022D+01 -0.920709D+01 y -0.307444D-01 -0.781446D-01 -0.260662D+00 z -0.619226D-01 -0.157392D+00 -0.525002D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.165871D+02 0.245796D+01 0.273485D+01 aniso 0.397702D+01 0.589333D+00 0.655722D+00 xx 0.190466D+02 0.282241D+01 0.314036D+01 yx -0.445518D+00 -0.660189D-01 -0.734559D-01 yy 0.155147D+02 0.229904D+01 0.255803D+01 zx -0.566283D+00 -0.839145D-01 -0.933675D-01 zy -0.437801D+00 -0.648753D-01 -0.721836D-01 zz 0.152001D+02 0.225243D+01 0.250616D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.04740595 -0.04238277 0.14283585 1 1.56693098 -0.63672862 0.74220821 1 -0.18924246 1.67227907 0.74149646 8 -0.02061780 -0.02261309 -5.33825447 1 -0.16148298 -0.12977360 -3.51196687 1 -1.37204433 -1.05090565 -5.98757391 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108815D+01 0.276580D+01 0.922573D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108815D+01 0.276580D+01 0.922573D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.165871D+02 0.245796D+01 0.273485D+01 aniso 0.397702D+01 0.589333D+00 0.655722D+00 xx 0.153005D+02 0.226730D+01 0.252271D+01 yx -0.396776D+00 -0.587962D-01 -0.654196D-01 yy 0.155205D+02 0.229989D+01 0.255898D+01 zx 0.775253D+00 0.114881D+00 0.127822D+00 zy 0.590000D+00 0.874290D-01 0.972779D-01 zz 0.189405D+02 0.280669D+01 0.312286D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-ANTEC12\Freq\RB3LYP\6-311++G(2d,p)\H4O2\JACK\03-Oct-2022\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(2d,p) F req\\2wat-6311ppG2dp-b3lyp-d3-opfr\\0,1\O,-0.0733558876,-0.0237945635, -0.029970429\H,-0.4283761428,-0.3725451031,0.7956385244\H,-0.412434113 3,0.876090683,-0.0972668154\O,2.8201447884,0.0681837656,0.1495270585\H ,1.861541809,-0.0135517956,0.0185368962\H,3.2194155463,-0.4444149864,- 0.5599932346\\Version=ES64L-G16RevC.01\HF=-152.9290438\RMSD=1.659e-09\ RMSF=1.739e-07\ZeroPoint=0.0462252\Thermal=0.051961\ETot=-152.8770828\ HTot=-152.8761386\GTot=-152.9089363\Dipole=-1.0859527,-0.0307444,-0.06 19226\DipoleDeriv=-0.7466314,-0.0643293,-0.0941282,-0.0726737,-0.50168 23,0.0115215,-0.1057982,0.0116715,-0.4964046,0.2968091,0.0108718,0.064 6973,0.0293741,0.3200944,0.0064031,0.0681487,0.0111015,0.2343009,0.297 7375,0.0569398,0.030676,0.0541764,0.2360212,-0.0168367,0.049219,-0.021 8155,0.3174391,-0.7725994,0.0324038,0.0447453,0.0164617,-0.6219067,0.1 684008,0.0224577,0.1686818,-0.5060055,0.6313082,-0.0334399,-0.0415061, -0.047047,0.2938033,-0.0574536,-0.0605173,-0.0572135,0.2532826,0.29337 6,-0.0024462,-0.0044843,0.0197086,0.2736701,-0.1120351,0.0264901,-0.11 24258,0.1973875\Polar=19.0465821,-0.4455176,15.5146907,-0.566283,-0.43 78005,15.2001373\Quadrupole=-3.1497388,1.7266704,1.4230683,-2.9914793, -4.2802125,-0.2769584\PG=C01 [X(H4O2)]\NImag=0\\0.17704493,-0.11824388 ,0.55529038,-0.17447530,-0.18742916,0.42260549,-0.08597433,-0.06319216 ,0.17689421,0.08185160,-0.03526998,-0.09926829,0.12806540,0.05417452,0 .11553194,0.15931747,0.17496971,-0.38378433,-0.16490119,-0.16933743,0. 38819715,-0.08035568,0.18150162,-0.00221523,0.00480782,-0.01810076,0.0 0490972,0.07615835,0.15527584,-0.45254190,0.05820402,0.01020153,-0.016 59539,-0.00548338,-0.16639047,0.46903831,0.01773194,0.01126937,-0.0361 0665,-0.01473192,0.04130915,-0.00449392,-0.00244567,-0.05252982,0.0403 6082,-0.01086119,0.00054530,0.00049086,-0.00054379,0.00091546,-0.00100 329,-0.00060523,-0.00124563,0.00054566,0.60627810,0.00169857,0.0042314 8,-0.00052238,0.00076492,-0.00071830,0.00013229,-0.00202334,-0.0004512 5,0.00017131,-0.06522449,0.17353413,0.00210178,-0.00054315,0.00390492, -0.00187555,0.00013211,-0.00039066,0.00012124,0.00018815,-0.00059584,- 0.08065103,0.23586581,0.33225762,0.00149960,-0.00006680,0.00008356,-0. 00023217,-0.00176975,0.00168961,-0.00009671,0.00218745,-0.00113987,-0. 47070244,-0.02439650,-0.04219980,0.48670123,-0.00284811,-0.00744390,0. 00157148,-0.00190484,0.00083179,-0.00031179,0.00496013,0.00053454,-0.0 0002674,-0.05680586,-0.02438531,-0.02572973,0.02913935,0.02991341,-0.0 0380238,0.00162131,-0.00640590,0.00457464,-0.00004507,0.00051116,-0.00 033981,-0.00034068,0.00067277,-0.08750207,-0.02516338,-0.04339184,0.04 898669,0.02325335,0.04700211,-0.00135334,-0.00054407,-0.00077811,0.000 09087,0.00005052,-0.00001233,0.00009145,-0.00002873,0.00003985,-0.1235 6546,0.08918083,0.12250336,-0.01716951,0.02745933,0.03808294,0.1419059 9,-0.00061244,-0.00026776,0.00011064,-0.00004397,0.00021825,0.00003060 ,0.00005282,0.00001569,-0.00019327,0.12181521,-0.15221074,-0.20991319, -0.00509374,0.00054948,0.00067446,-0.11611789,0.15169509,-0.00087352,0 .00011192,-0.00021354,0.00003980,-0.00012416,-0.00003939,-0.00003025,- 0.00003830,0.00016282,0.16811986,-0.21048365,-0.29178421,-0.00742018,0 .00124343,0.00161169,-0.15983572,0.20929075,0.29026263\\-0.00000005,-0 .00000005,0.00000010,0.00000007,0.00000031,0.00000007,-0.00000008,-0.0 0000040,-0.00000032,-0.00000017,0.00000020,-0.00000009,0.00000018,0.00 000002,0.00000004,0.00000006,-0.00000008,0.00000020\\\@ The archive entry for this job was punched. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Oct 3 11:19:42 2022.