Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O2TRY.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -3.68421 0.78947 0. H -3.38857 0.00487 -0.48912 O -5.1209 0.55414 0.00001 H -5.4165 1.33863 -0.48919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 estimate D2E/DX2 ! ! R2 R(1,3) 1.4558 estimate D2E/DX2 ! ! R3 R(3,4) 0.9706 estimate D2E/DX2 ! ! A1 A(2,1,3) 99.7821 estimate D2E/DX2 ! ! A2 A(1,3,4) 99.7814 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -118.4884 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.684211 0.789474 0.000000 2 1 0 -3.388574 0.004866 -0.489120 3 8 0 -5.120900 0.554144 0.000009 4 1 0 -5.416498 1.338627 -0.489188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970695 0.000000 3 O 1.455835 1.881995 0.000000 4 H 1.881939 2.427220 0.970622 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.718343 -0.117672 -0.054346 2 1 0 1.013979 0.666936 0.434774 3 8 0 -0.718347 0.117658 -0.054356 4 1 0 -1.013945 -0.666825 0.434842 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1550489 26.4083716 25.3716909 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7028901350 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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 on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.10D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223596. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.543191535 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20261 -19.20253 -1.11003 -0.89351 -0.52175 Alpha occ. eigenvalues -- -0.48719 -0.41144 -0.31742 -0.26964 Alpha virt. eigenvalues -- 0.02459 0.07152 0.11841 0.74440 0.75733 Alpha virt. eigenvalues -- 0.81220 0.83730 0.90097 0.94925 0.97592 Alpha virt. eigenvalues -- 1.01620 1.18326 1.31001 1.41264 1.44261 Alpha virt. eigenvalues -- 1.57316 1.62609 1.95946 2.05118 2.19970 Alpha virt. eigenvalues -- 2.34657 2.36190 2.61362 2.65398 2.69842 Alpha virt. eigenvalues -- 2.87431 2.92484 3.33938 3.43261 3.54276 Alpha virt. eigenvalues -- 3.77099 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023044 0.267585 0.072728 -0.024408 2 H 0.267585 0.416758 -0.024410 0.001119 3 O 0.072728 -0.024410 8.023014 0.267608 4 H -0.024408 0.001119 0.267608 0.416738 Mulliken charges: 1 1 O -0.338949 2 H 0.338947 3 O -0.338940 4 H 0.338942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000002 3 O 0.000002 Electronic spatial extent (au): = 65.8862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 1.7597 Tot= 1.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0279 YY= -10.1695 ZZ= -11.5090 XY= 3.1234 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5409 YY= 0.3993 ZZ= -0.9402 XY= 3.1234 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 1.0347 XYY= 0.0003 XXY= 0.0002 XXZ= 2.2654 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.8889 XYZ= 1.3841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.4031 YYYY= -10.3794 ZZZZ= -9.5285 XXXY= 3.8830 XXXZ= -0.0002 YYYX= 2.5483 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -8.1810 XXZZ= -9.1825 YYZZ= -3.0797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9615 N-N= 3.670289013505D+01 E-N=-4.316200405246D+02 KE= 1.503289446176D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005896 -0.000029802 -0.000016803 2 1 -0.000011168 0.000028613 0.000017080 3 8 0.000016176 -0.000026475 0.000017813 4 1 -0.000010904 0.000027664 -0.000018090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029802 RMS 0.000020272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035196 RMS 0.000020316 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53235 R2 0.00000 0.37491 R3 0.00000 0.00000 0.53250 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00556 ITU= 0 Eigenvalues --- 0.00556 0.16000 0.16000 0.37491 0.53235 Eigenvalues --- 0.53250 RFO step: Lambda= 0.00000000D+00 EMin= 5.56210022D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009467 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 1.83435 -0.00004 0.00000 -0.00007 -0.00007 1.83428 R2 2.75113 -0.00001 0.00000 -0.00001 -0.00001 2.75112 R3 1.83421 0.00003 0.00000 0.00007 0.00007 1.83427 A1 1.74153 0.00000 0.00000 0.00000 0.00000 1.74152 A2 1.74151 0.00000 0.00000 0.00001 0.00001 1.74152 D1 -2.06801 0.00000 0.00000 0.00024 0.00024 -2.06778 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.492988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4558 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.7821 -DE/DX = 0.0 ! ! A2 A(1,3,4) 99.7814 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -118.4884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.684211 0.789474 0.000000 2 1 0 -3.388574 0.004866 -0.489120 3 8 0 -5.120900 0.554144 0.000009 4 1 0 -5.416498 1.338627 -0.489188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970695 0.000000 3 O 1.455835 1.881995 0.000000 4 H 1.881939 2.427220 0.970622 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.718343 -0.117672 -0.054346 2 1 0 1.013979 0.666936 0.434774 3 8 0 -0.718347 0.117658 -0.054356 4 1 0 -1.013945 -0.666825 0.434842 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1550489 26.4083716 25.3716909 1|1| IMPERIAL COLLEGE-SKLB-L4-046|FOpt|RB3LYP|6-31G(d,p)|H2O2|ADB3418| 22-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|O,-3.6842105,0.78947367,0.|H, -3.38857387,0.00486641,-0.48912023|O,-5.12089993,0.55414391,0.00000908 |H,-5.41649817,1.33862735,-0.48918814||Version=EM64W-G09RevD.01|State= 1-A|HF=-151.5431915|RMSD=1.599e-009|RMSF=2.027e-005|Dipole=0.0000196,- 0.0000609,-0.692313|Quadrupole=0.4021625,0.2968658,-0.6990284,-2.32218 2,0.0001357,-0.0000219|PG=C01 [X(H2O2)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 00:31:16 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O2TRY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-3.6842105,0.78947367,0. H,0,-3.38857387,0.00486641,-0.48912023 O,0,-5.12089993,0.55414391,0.00000908 H,0,-5.41649817,1.33862735,-0.48918814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4558 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9706 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.7821 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 99.7814 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -118.4884 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.684211 0.789474 0.000000 2 1 0 -3.388574 0.004866 -0.489120 3 8 0 -5.120900 0.554144 0.000009 4 1 0 -5.416498 1.338627 -0.489188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970695 0.000000 3 O 1.455835 1.881995 0.000000 4 H 1.881939 2.427220 0.970622 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.718343 -0.117672 -0.054346 2 1 0 1.013979 0.666936 0.434774 3 8 0 -0.718347 0.117658 -0.054356 4 1 0 -1.013945 -0.666825 0.434842 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1550489 26.4083716 25.3716909 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7028901350 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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 on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.10D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O2TRY.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=1223596. 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) = -151.543191535 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1198003. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.86D-15 6.67D-09 XBig12= 9.90D+00 1.95D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.86D-15 6.67D-09 XBig12= 2.07D+00 5.13D-01. 12 vectors produced by pass 2 Test12= 1.86D-15 6.67D-09 XBig12= 2.86D-02 5.44D-02. 12 vectors produced by pass 3 Test12= 1.86D-15 6.67D-09 XBig12= 4.55D-05 1.68D-03. 12 vectors produced by pass 4 Test12= 1.86D-15 6.67D-09 XBig12= 4.80D-08 7.01D-05. 6 vectors produced by pass 5 Test12= 1.86D-15 6.67D-09 XBig12= 1.27D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 1.86D-15 6.67D-09 XBig12= 4.55D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 9.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20261 -19.20253 -1.11003 -0.89351 -0.52175 Alpha occ. eigenvalues -- -0.48719 -0.41144 -0.31742 -0.26964 Alpha virt. eigenvalues -- 0.02459 0.07152 0.11841 0.74440 0.75733 Alpha virt. eigenvalues -- 0.81220 0.83730 0.90097 0.94925 0.97592 Alpha virt. eigenvalues -- 1.01620 1.18326 1.31001 1.41264 1.44261 Alpha virt. eigenvalues -- 1.57316 1.62609 1.95946 2.05118 2.19970 Alpha virt. eigenvalues -- 2.34657 2.36190 2.61362 2.65398 2.69842 Alpha virt. eigenvalues -- 2.87431 2.92484 3.33938 3.43261 3.54276 Alpha virt. eigenvalues -- 3.77099 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023044 0.267585 0.072728 -0.024408 2 H 0.267585 0.416758 -0.024410 0.001119 3 O 0.072728 -0.024410 8.023014 0.267608 4 H -0.024408 0.001119 0.267608 0.416738 Mulliken charges: 1 1 O -0.338949 2 H 0.338947 3 O -0.338940 4 H 0.338942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000002 3 O 0.000002 APT charges: 1 1 O -0.244845 2 H 0.244853 3 O -0.244881 4 H 0.244873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000008 3 O -0.000008 Electronic spatial extent (au): = 65.8862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 1.7597 Tot= 1.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0279 YY= -10.1695 ZZ= -11.5090 XY= 3.1234 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5409 YY= 0.3993 ZZ= -0.9402 XY= 3.1234 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 1.0347 XYY= 0.0003 XXY= 0.0002 XXZ= 2.2654 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.8889 XYZ= 1.3841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.4031 YYYY= -10.3794 ZZZZ= -9.5285 XXXY= 3.8830 XXXZ= -0.0002 YYYX= 2.5483 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -8.1810 XXZZ= -9.1825 YYZZ= -3.0797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9615 N-N= 3.670289013505D+01 E-N=-4.316200405051D+02 KE= 1.503289446022D+02 Exact polarizability: 14.597 1.514 8.938 0.000 0.000 6.370 Approx polarizability: 21.309 0.614 11.758 0.000 0.000 7.937 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 --- -7.7513 -0.0023 -0.0017 -0.0015 2.3433 8.8727 Low frequencies --- 342.3946 955.0834 1311.4134 Diagonal vibrational polarizability: 1.6796934 0.1034052 45.5023250 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 -- 342.3910 955.0834 1311.4133 Red. masses -- 1.0826 14.4157 1.1001 Frc consts -- 0.0748 7.7476 1.1147 IR Inten -- 197.9532 1.5126 109.9497 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 0.04 0.66 -0.11 -0.01 0.04 -0.01 -0.03 2 1 0.04 0.36 -0.61 -0.04 0.02 0.23 -0.67 0.20 0.05 3 8 -0.01 0.03 0.04 -0.66 0.11 -0.01 0.04 -0.01 0.03 4 1 -0.04 -0.36 -0.61 0.04 -0.02 0.23 -0.68 0.20 -0.05 4 5 6 A A A Frequencies -- 1447.5847 3761.4138 3762.8642 Red. masses -- 1.0894 1.0697 1.0679 Frc consts -- 1.3450 8.9173 8.9086 IR Inten -- 0.4059 9.4219 29.3893 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.05 0.00 0.02 0.05 0.03 0.01 0.02 0.01 2 1 0.69 -0.14 -0.07 -0.26 -0.74 -0.46 -0.12 -0.33 -0.20 3 8 -0.01 -0.05 0.00 -0.01 -0.02 0.01 0.02 0.05 -0.03 4 1 -0.69 0.14 -0.07 0.11 0.33 -0.20 -0.27 -0.74 0.46 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.03280 68.33974 71.13208 X 0.99702 0.07708 0.00000 Y -0.07708 0.99702 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.35716 1.26740 1.21765 Rotational constants (GHZ): 299.15505 26.40837 25.37169 Zero-point vibrational energy 69268.3 (Joules/Mol) 16.55551 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 492.62 1374.15 1886.83 2082.75 5411.83 (Kelvin) 5413.92 Zero-point correction= 0.026383 (Hartree/Particle) Thermal correction to Energy= 0.029646 Thermal correction to Enthalpy= 0.030590 Thermal correction to Gibbs Free Energy= 0.004040 Sum of electronic and zero-point Energies= -151.516809 Sum of electronic and thermal Energies= -151.513546 Sum of electronic and thermal Enthalpies= -151.512602 Sum of electronic and thermal Free Energies= -151.539152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.603 8.214 55.880 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 18.023 Vibrational 16.826 2.252 1.354 Vibration 1 0.722 1.591 1.201 Q Log10(Q) Ln(Q) Total Bot 0.138644D-01 -1.858100 -4.278433 Total V=0 0.189305D+11 10.277162 23.664039 Vib (Bot) 0.917586D-12 -12.037353 -27.717031 Vib (Bot) 1 0.541497D+00 -0.266404 -0.613417 Vib (V=0) 0.125288D+01 0.097908 0.225441 Vib (V=0) 1 0.123703D+01 0.092382 0.212717 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779433D+07 6.891779 15.868907 Rotational 0.193854D+04 3.287475 7.569691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005902 -0.000029800 -0.000016803 2 1 -0.000011168 0.000028611 0.000017080 3 8 0.000016170 -0.000026477 0.000017813 4 1 -0.000010904 0.000027665 -0.000018091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029800 RMS 0.000020272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035195 RMS 0.000020316 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50703 R2 -0.00358 0.31662 R3 -0.00057 -0.00358 0.50729 A1 -0.00614 0.07094 0.00068 0.22292 A2 0.00068 0.07094 -0.00614 0.02197 0.22292 D1 -0.00218 0.00253 -0.00218 -0.00864 -0.00864 D1 D1 0.00770 ITU= 0 Eigenvalues --- 0.00683 0.17499 0.20079 0.38692 0.50704 Eigenvalues --- 0.50790 Angle between quadratic step and forces= 63.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008465 RMS(Int)= 0.00000001 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 1.83435 -0.00004 0.00000 -0.00007 -0.00007 1.83428 R2 2.75113 -0.00001 0.00000 -0.00003 -0.00003 2.75110 R3 1.83421 0.00003 0.00000 0.00007 0.00007 1.83428 A1 1.74153 0.00000 0.00000 0.00001 0.00001 1.74154 A2 1.74151 0.00000 0.00000 0.00002 0.00002 1.74154 D1 -2.06801 0.00000 0.00000 0.00021 0.00021 -2.06780 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.624913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4558 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.7821 -DE/DX = 0.0 ! ! A2 A(1,3,4) 99.7814 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -118.4884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-046|Freq|RB3LYP|6-31G(d,p)|H2O2|ADB3418| 22-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|O,-3.6842105,0.78947367,0.|H ,-3.38857387,0.00486641,-0.48912023|O,-5.12089993,0.55414391,0.0000090 8|H,-5.41649817,1.33862735,-0.48918814||Version=EM64W-G09RevD.01|State =1-A|HF=-151.5431915|RMSD=4.000e-010|RMSF=2.027e-005|ZeroPoint=0.02638 29|Thermal=0.0296458|Dipole=0.0000196,-0.0000609,-0.692313|DipoleDeriv =-0.2464787,-0.0064828,-0.0309945,0.0095296,-0.1923007,0.1363056,0.077 653,0.1474576,-0.2957547,0.2465084,0.0064796,0.0138826,-0.0095214,0.19 23003,-0.1092892,0.0067215,-0.1075876,0.2957494,-0.2465535,-0.0064526, 0.0309843,0.0095447,-0.1923556,-0.1363153,-0.0776793,-0.1474598,-0.295 7342,0.2465237,0.0064558,-0.0138724,-0.0095529,0.192356,0.1092989,-0.0 066953,0.1075897,0.2957396|Polar=14.5966361,-1.5143448,8.9380712,-0.00 01153,0.0001908,6.3697799|PG=C01 [X(H2O2)]|NImag=0||0.34637667,-0.0886 7648,0.39985511,-0.05433444,0.22133065,0.14932972,-0.06392924,0.072333 11,0.04931851,0.10524824,0.12221064,-0.34983627,-0.21520900,-0.1050312 3,0.33979435,0.07326765,-0.21413197,-0.13303464,-0.06824962,0.20800847 ,0.13062821,-0.24765414,-0.01658248,0.02092284,-0.03479021,-0.01695233 ,-0.00198691,0.34636648,-0.01657732,-0.06089360,0.00220936,0.03292478, 0.01087720,0.00499421,-0.08873697,0.39995431,-0.02092401,-0.00220460,- 0.01774922,0.01589951,0.00833010,0.00145258,0.05439428,-0.22149060,0.1 4943239,-0.03479328,0.03292585,-0.01590690,-0.00652879,-0.00022709,-0. 00303111,-0.06392212,0.07238952,-0.04936978,0.10524419,-0.01695684,0.0 1087476,-0.00833101,-0.00022666,-0.00083528,0.00112929,0.12227178,-0.3 4993791,0.21536510,-0.10508828,0.33989843,0.00199081,-0.00499408,0.001 45414,0.00303161,-0.00112958,0.00095385,-0.07333021,0.21428703,-0.1331 3575,0.06830779,-0.20816337,0.13072776||-0.00000590,0.00002980,0.00001 680,0.00001117,-0.00002861,-0.00001708,-0.00001617,0.00002648,-0.00001 781,0.00001090,-0.00002766,0.00001809|||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 00:31:33 2019.