Entering Gaussian System, Link 0=g09 Input=H2O2.inp Output=H2O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-58886.inp" -scrdir="/mnt/beegfs/tmpdir/42179/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 58887. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 31-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Sun Mar 31 23:47:24 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 AA H 1 AH4 2 H4AA H 2 AH4 1 H4AA 3 H4AAH8 0 Variables: AA 1.44583 AH4 0.96725 H4AA 100.44937 H4AAH8 112.3368 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Sun Mar 31 23:47:24 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445828 3 1 0 0.951208 0.000000 -0.175427 4 1 0 -0.361507 0.879834 1.621254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.445828 0.000000 3 H 0.967249 1.879697 0.000000 4 H 1.879697 0.967249 2.392779 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.722914 -0.058843 2 8 0 0.000000 -0.722914 -0.058843 3 1 0 0.790147 0.898341 0.470745 4 1 0 -0.790147 -0.898341 0.470745 --------------------------------------------------------------------- Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 Leave Link 202 at Sun Mar 31 23:47:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 90 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 0.6142000000D+05 0.1555184099D-03 0.9199000000D+04 0.1184405834D-02 0.2091000000D+04 0.6248769097D-02 0.5909000000D+03 0.2559127665D-01 0.1923000000D+03 0.8775669353D-01 0.6932000000D+02 0.2307291002D+00 0.2697000000D+02 0.4428043050D+00 0.1110000000D+02 0.3336804620D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 0.9199000000D+04 -0.7858278867D-05 0.5909000000D+03 -0.4745929019D-03 0.1923000000D+03 -0.2159162994D-02 0.6932000000D+02 -0.2375420471D-01 0.2697000000D+02 -0.1019215293D+00 0.1110000000D+02 -0.4532285868D+00 0.4682000000D+01 -0.4847930118D+00 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 0.1428000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 0.5547000000D+00 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.366109326451 -0.111197460254 0.2067000000D+00 0.1000000000D+01 Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.366109326451 -0.111197460254 0.6342000000D+02 0.3132750252D-01 0.1466000000D+02 0.2166542485D+00 0.4459000000D+01 0.8352428422D+00 Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.366109326451 -0.111197460254 0.1531000000D+01 0.1000000000D+01 Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.366109326451 -0.111197460254 0.5302000000D+00 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.366109326451 -0.111197460254 0.1750000000D+00 0.1000000000D+01 Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.366109326451 -0.111197460254 0.3775000000D+01 0.1000000000D+01 Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.366109326451 -0.111197460254 0.1300000000D+01 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.366109326451 -0.111197460254 0.4440000000D+00 0.1000000000D+01 Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.366109326451 -0.111197460254 0.2666000000D+01 0.1000000000D+01 Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.366109326451 -0.111197460254 0.8590000000D+00 0.1000000000D+01 Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 1.366109326451 -0.111197460254 0.1846000000D+01 0.1000000000D+01 Atom O2 Shell 16 S 8 bf 56 - 56 0.000000000000 -1.366109326451 -0.111197460254 0.6142000000D+05 0.1555184099D-03 0.9199000000D+04 0.1184405834D-02 0.2091000000D+04 0.6248769097D-02 0.5909000000D+03 0.2559127665D-01 0.1923000000D+03 0.8775669353D-01 0.6932000000D+02 0.2307291002D+00 0.2697000000D+02 0.4428043050D+00 0.1110000000D+02 0.3336804620D+00 Atom O2 Shell 17 S 7 bf 57 - 57 0.000000000000 -1.366109326451 -0.111197460254 0.9199000000D+04 -0.7858278867D-05 0.5909000000D+03 -0.4745929019D-03 0.1923000000D+03 -0.2159162994D-02 0.6932000000D+02 -0.2375420471D-01 0.2697000000D+02 -0.1019215293D+00 0.1110000000D+02 -0.4532285868D+00 0.4682000000D+01 -0.4847930118D+00 Atom O2 Shell 18 S 1 bf 58 - 58 0.000000000000 -1.366109326451 -0.111197460254 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 19 S 1 bf 59 - 59 0.000000000000 -1.366109326451 -0.111197460254 0.5547000000D+00 0.1000000000D+01 Atom O2 Shell 20 S 1 bf 60 - 60 0.000000000000 -1.366109326451 -0.111197460254 0.2067000000D+00 0.1000000000D+01 Atom O2 Shell 21 P 3 bf 61 - 63 0.000000000000 -1.366109326451 -0.111197460254 0.6342000000D+02 0.3132750252D-01 0.1466000000D+02 0.2166542485D+00 0.4459000000D+01 0.8352428422D+00 Atom O2 Shell 22 P 1 bf 64 - 66 0.000000000000 -1.366109326451 -0.111197460254 0.1531000000D+01 0.1000000000D+01 Atom O2 Shell 23 P 1 bf 67 - 69 0.000000000000 -1.366109326451 -0.111197460254 0.5302000000D+00 0.1000000000D+01 Atom O2 Shell 24 P 1 bf 70 - 72 0.000000000000 -1.366109326451 -0.111197460254 0.1750000000D+00 0.1000000000D+01 Atom O2 Shell 25 D 1 bf 73 - 77 0.000000000000 -1.366109326451 -0.111197460254 0.3775000000D+01 0.1000000000D+01 Atom O2 Shell 26 D 1 bf 78 - 82 0.000000000000 -1.366109326451 -0.111197460254 0.1300000000D+01 0.1000000000D+01 Atom O2 Shell 27 D 1 bf 83 - 87 0.000000000000 -1.366109326451 -0.111197460254 0.4440000000D+00 0.1000000000D+01 Atom O2 Shell 28 F 1 bf 88 - 94 0.000000000000 -1.366109326451 -0.111197460254 0.2666000000D+01 0.1000000000D+01 Atom O2 Shell 29 F 1 bf 95 - 101 0.000000000000 -1.366109326451 -0.111197460254 0.8590000000D+00 0.1000000000D+01 Atom O2 Shell 30 G 1 bf 102 - 110 0.000000000000 -1.366109326451 -0.111197460254 0.1846000000D+01 0.1000000000D+01 Atom H3 Shell 31 S 3 bf 111 - 111 1.493160871794 1.697617594760 0.889579682035 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 32 S 1 bf 112 - 112 1.493160871794 1.697617594760 0.889579682035 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 33 S 1 bf 113 - 113 1.493160871794 1.697617594760 0.889579682035 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 34 S 1 bf 114 - 114 1.493160871794 1.697617594760 0.889579682035 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 35 P 1 bf 115 - 117 1.493160871794 1.697617594760 0.889579682035 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 36 P 1 bf 118 - 120 1.493160871794 1.697617594760 0.889579682035 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 37 P 1 bf 121 - 123 1.493160871794 1.697617594760 0.889579682035 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 38 D 1 bf 124 - 128 1.493160871794 1.697617594760 0.889579682035 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 39 D 1 bf 129 - 133 1.493160871794 1.697617594760 0.889579682035 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 40 F 1 bf 134 - 140 1.493160871794 1.697617594760 0.889579682035 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 41 S 3 bf 141 - 141 -1.493160871794 -1.697617594760 0.889579682035 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 42 S 1 bf 142 - 142 -1.493160871794 -1.697617594760 0.889579682035 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 43 S 1 bf 143 - 143 -1.493160871794 -1.697617594760 0.889579682035 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 44 S 1 bf 144 - 144 -1.493160871794 -1.697617594760 0.889579682035 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 45 P 1 bf 145 - 147 -1.493160871794 -1.697617594760 0.889579682035 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 46 P 1 bf 148 - 150 -1.493160871794 -1.697617594760 0.889579682035 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 47 P 1 bf 151 - 153 -1.493160871794 -1.697617594760 0.889579682035 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 48 D 1 bf 154 - 158 -1.493160871794 -1.697617594760 0.889579682035 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 49 D 1 bf 159 - 163 -1.493160871794 -1.697617594760 0.889579682035 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 50 F 1 bf 164 - 170 -1.493160871794 -1.697617594760 0.889579682035 0.1397000000D+01 0.1000000000D+01 There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 252 primitive gaussians, 210 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9032276141 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Sun Mar 31 23:47:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 3.71D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Leave Link 302 at Sun Mar 31 23:47:24 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 31 23:47:25 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -150.948090851949 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Mar 31 23:47:25 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 153822 IEndB= 153822 NGot= 33554432 MDV= 33461561 LenX= 33461561 LenY= 33417020 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. E= -150.785161169011 DIIS: error= 3.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -150.785161169011 IErMin= 1 ErrMin= 3.45D-02 ErrMax= 3.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-01 BMatP= 2.65D-01 IDIUse=3 WtCom= 6.55D-01 WtEn= 3.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.565 Goal= None Shift= 0.000 GapD= 0.565 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.67D-04 MaxDP=2.06D-02 OVMax= 6.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.67D-04 CP: 1.00D+00 E= -150.839193718552 Delta-E= -0.054032549541 Rises=F Damp=F DIIS: error= 9.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -150.839193718552 IErMin= 2 ErrMin= 9.33D-03 ErrMax= 9.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 2.65D-01 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.33D-02 Coeff-Com: 0.930D-01 0.907D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.844D-01 0.916D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=1.21D-02 DE=-5.40D-02 OVMax= 2.65D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.95D-04 CP: 1.01D+00 6.97D-01 E= -150.846964987979 Delta-E= -0.007771269427 Rises=F Damp=F DIIS: error= 4.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -150.846964987979 IErMin= 3 ErrMin= 4.09D-03 ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 1.61D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: -0.192D-01 0.254D+00 0.765D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.184D-01 0.244D+00 0.775D+00 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.53D-03 DE=-7.77D-03 OVMax= 8.86D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.07D-05 CP: 1.01D+00 7.99D-01 8.60D-01 E= -150.848366322248 Delta-E= -0.001401334269 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -150.848366322248 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 2.31D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.158D-02-0.108D-01 0.180D-01 0.994D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.158D-02-0.108D-01 0.179D-01 0.994D+00 Gap= 0.608 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=6.45D-04 DE=-1.40D-03 OVMax= 1.20D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.27D-06 CP: 1.01D+00 7.99D-01 9.02D-01 1.26D+00 E= -150.848386898635 Delta-E= -0.000020576387 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -150.848386898635 IErMin= 5 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.152D-02-0.169D-01-0.571D-01-0.152D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.152D-02-0.169D-01-0.570D-01-0.152D+00 0.122D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=2.93D-04 DE=-2.06D-05 OVMax= 7.35D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -150.848390168843 Delta-E= -0.000003270208 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -150.848390168843 IErMin= 1 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=2.93D-04 DE=-3.27D-06 OVMax= 1.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 E= -150.848390322705 Delta-E= -0.000000153862 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -150.848390322705 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D+00 0.150D+01 Coeff: -0.504D+00 0.150D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.67D-05 DE=-1.54D-07 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.65D+00 E= -150.848390365761 Delta-E= -0.000000043056 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -150.848390365761 IErMin= 3 ErrMin= 4.04D-06 ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D+00 0.436D+00 0.831D+00 Coeff: -0.267D+00 0.436D+00 0.831D+00 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=5.59D-06 DE=-4.31D-08 OVMax= 3.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.82D+00 1.03D+00 E= -150.848390369595 Delta-E= -0.000000003833 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -150.848390369595 IErMin= 4 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D+00-0.318D+00-0.392D+00 0.155D+01 Coeff: 0.164D+00-0.318D+00-0.392D+00 0.155D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.76D-06 DE=-3.83D-09 OVMax= 2.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 1.00D+00 1.86D+00 1.26D+00 1.79D+00 E= -150.848390370402 Delta-E= -0.000000000808 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -150.848390370402 IErMin= 5 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-01 0.171D+00 0.194D+00-0.115D+01 0.187D+01 Coeff: -0.842D-01 0.171D+00 0.194D+00-0.115D+01 0.187D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=1.68D-06 DE=-8.08D-10 OVMax= 1.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.88D+00 1.37D+00 2.23D+00 2.10D+00 E= -150.848390370569 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -150.848390370569 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.100D-01 0.155D-01-0.499D-01-0.155D+00 0.118D+01 Coeff: -0.532D-02 0.100D-01 0.155D-01-0.499D-01-0.155D+00 0.118D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=4.05D-07 DE=-1.67D-10 OVMax= 2.89D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.30D-09 CP: 1.00D+00 1.88D+00 1.39D+00 2.32D+00 2.37D+00 CP: 1.45D+00 E= -150.848390370576 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -150.848390370576 IErMin= 7 ErrMin= 3.24D-08 ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-14 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-02-0.165D-01-0.176D-01 0.104D+00-0.116D+00-0.225D+00 Coeff-Com: 0.126D+01 Coeff: 0.801D-02-0.165D-01-0.176D-01 0.104D+00-0.116D+00-0.225D+00 Coeff: 0.126D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=5.92D-08 DE=-6.85D-12 OVMax= 2.59D-07 SCF Done: E(ROHF) = -150.848390371 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.506485681641D+02 PE=-4.321933176939D+02 EE= 9.379313154519D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Sun Mar 31 23:48:09 2019, MaxMem= 33554432 cpu: 43.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 170 NBasis= 170 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 170 NOA= 9 NOB= 9 NVA= 161 NVB= 161 Singles contribution to E2= -0.3179513003D-14 Leave Link 801 at Sun Mar 31 23:48:13 2019, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 32533125 LASXX= 10639831 LTotXX= 10639831 LenRXX= 21497646 LTotAB= 10857815 MaxLAS= 18055530 LenRXY= 0 NonZer= 32137477 LenScr= 48627712 LnRSAI= 18055530 LnScr1= 27525120 LExtra= 0 Total= 115706008 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 9 LenV= 32533125 LASXX= 10639831 LTotXX= 10639831 LenRXX= 20381620 LTotAB= 9741789 MaxLAS= 18055530 LenRXY= 0 NonZer= 31021451 LenScr= 47185920 LnRSAI= 18055530 LnScr1= 27525120 LExtra= 0 Total= 113148190 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1606845442D-01 E2= -0.6979236819D-01 alpha-beta T2 = 0.9465403584D-01 E2= -0.4563959470D+00 beta-beta T2 = 0.1606845442D-01 E2= -0.6979236819D-01 ANorm= 0.1061504095D+01 E2 = -0.5959806834D+00 EUMP2 = -0.15144437105396D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.15084839037D+03 E(PMP2)= -0.15144437105D+03 Leave Link 804 at Sun Mar 31 23:48:50 2019, MaxMem= 33554432 cpu: 35.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Would need an additional 124954953 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 234 IRICut= 382 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 234 NMatS0= 0 NMatT0= 81 NMatD0= 234 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. MP4(R+Q)= 0.13172867D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1611583D-01 conv= 1.00D-05. RLE energy= -0.5837956879 E3= -0.73354582D-03 EROMP3= -0.15144510460D+03 E4(SDQ)= -0.41590191D-02 ROMP4(SDQ)= -0.15144926362D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.58354136 E(Corr)= -151.43193173 NORM(A)= 0.10578497D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 4.9480511D-01 conv= 1.00D-05. RLE energy= -0.5840213517 DE(Corr)= -0.58445263 E(CORR)= -151.43284300 Delta=-9.11D-04 NORM(A)= 0.10577015D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 3.5410073D-01 conv= 1.00D-05. RLE energy= -0.5915988136 DE(Corr)= -0.58879455 E(CORR)= -151.43718492 Delta=-4.34D-03 NORM(A)= 0.10603441D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 2.4717475D-01 conv= 1.00D-05. RLE energy= -0.6003967453 DE(Corr)= -0.59194900 E(CORR)= -151.44033937 Delta=-3.15D-03 NORM(A)= 0.10659344D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 3.5503246D-02 conv= 1.00D-05. RLE energy= -0.5996445067 DE(Corr)= -0.60060791 E(CORR)= -151.44899828 Delta=-8.66D-03 NORM(A)= 0.10654856D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 4.4333214D-03 conv= 1.00D-05. RLE energy= -0.5996760292 DE(Corr)= -0.59958671 E(CORR)= -151.44797708 Delta= 1.02D-03 NORM(A)= 0.10655599D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 1.5830197D-03 conv= 1.00D-05. RLE energy= -0.5996637719 DE(Corr)= -0.59966654 E(CORR)= -151.44805691 Delta=-7.98D-05 NORM(A)= 0.10655671D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 6.9750541D-04 conv= 1.00D-05. RLE energy= -0.5996690920 DE(Corr)= -0.59967028 E(CORR)= -151.44806065 Delta=-3.74D-06 NORM(A)= 0.10655675D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 3.1771116D-04 conv= 1.00D-05. RLE energy= -0.5996665803 DE(Corr)= -0.59966529 E(CORR)= -151.44805566 Delta= 4.99D-06 NORM(A)= 0.10655678D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 1.3471179D-04 conv= 1.00D-05. RLE energy= -0.5996668762 DE(Corr)= -0.59966661 E(CORR)= -151.44805698 Delta=-1.31D-06 NORM(A)= 0.10655684D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 8.3292210D-05 conv= 1.00D-05. RLE energy= -0.5996669214 DE(Corr)= -0.59966653 E(CORR)= -151.44805690 Delta= 7.96D-08 NORM(A)= 0.10655689D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 4.1000582D-05 conv= 1.00D-05. RLE energy= -0.5996670581 DE(Corr)= -0.59966700 E(CORR)= -151.44805737 Delta=-4.71D-07 NORM(A)= 0.10655691D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 1.7130083D-05 conv= 1.00D-05. RLE energy= -0.5996670253 DE(Corr)= -0.59966699 E(CORR)= -151.44805736 Delta= 6.27D-09 NORM(A)= 0.10655691D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFJK 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. Norm of the A-vectors is 8.1463525D-06 conv= 1.00D-05. RLE energy= -0.5996670488 DE(Corr)= -0.59966704 E(CORR)= -151.44805741 Delta=-5.04D-08 NORM(A)= 0.10655691D+01 CI/CC converged in 14 iterations to DelEn=-5.04D-08 Conv= 1.00D-07 ErrA1= 8.15D-06 Conv= 1.00D-05 Largest amplitude= 5.25D-02 Time for triples= 964.50 seconds. T4(CCSD)= -0.22314071D-01 T5(CCSD)= 0.66497796D-03 CCSD(T)= -0.15146970651D+03 Discarding MO integrals. Leave Link 913 at Mon Apr 1 00:34:52 2019, MaxMem= 33554432 cpu: 1516.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62795 -20.62765 -1.47562 -1.21168 -0.71417 Alpha occ. eigenvalues -- -0.70967 -0.60972 -0.51684 -0.48595 Alpha virt. eigenvalues -- 0.12275 0.13421 0.25862 0.44894 0.46598 Alpha virt. eigenvalues -- 0.47446 0.49743 0.57201 0.60616 0.62271 Alpha virt. eigenvalues -- 0.62894 0.65120 0.69623 0.76535 0.77391 Alpha virt. eigenvalues -- 0.93563 0.97194 1.15221 1.16565 1.29134 Alpha virt. eigenvalues -- 1.32649 1.44717 1.46397 1.46576 1.51055 Alpha virt. eigenvalues -- 1.66159 1.66334 1.73022 1.76325 1.88507 Alpha virt. eigenvalues -- 1.95740 2.13772 2.19949 2.31979 2.32314 Alpha virt. eigenvalues -- 2.36635 2.46474 2.54277 2.55413 2.59289 Alpha virt. eigenvalues -- 2.60930 2.66602 2.74930 2.77831 2.83975 Alpha virt. eigenvalues -- 2.92345 3.01213 3.08602 3.13029 3.23163 Alpha virt. eigenvalues -- 3.32929 3.39401 3.45973 3.47603 3.54721 Alpha virt. eigenvalues -- 3.60467 3.75541 3.76065 3.90903 4.02553 Alpha virt. eigenvalues -- 4.16451 4.20426 4.23995 4.28342 4.33470 Alpha virt. eigenvalues -- 4.39601 4.48080 4.57606 4.63930 4.74224 Alpha virt. eigenvalues -- 4.78379 4.82878 4.84865 4.87072 4.97142 Alpha virt. eigenvalues -- 5.20537 5.36023 5.41475 6.10872 6.11516 Alpha virt. eigenvalues -- 6.15140 6.17455 6.39456 6.79966 6.82560 Alpha virt. eigenvalues -- 6.97811 7.02566 7.33266 7.39921 7.40109 Alpha virt. eigenvalues -- 7.42772 7.43131 7.58822 7.95654 8.05392 Alpha virt. eigenvalues -- 8.07251 8.11014 8.17158 8.17926 8.24414 Alpha virt. eigenvalues -- 8.25374 8.33143 8.46689 8.78447 8.80789 Alpha virt. eigenvalues -- 8.80878 8.87219 8.87435 8.94921 9.05660 Alpha virt. eigenvalues -- 9.10337 9.30054 9.47080 9.56797 9.88371 Alpha virt. eigenvalues -- 9.90167 10.01656 10.08072 10.20425 10.52321 Alpha virt. eigenvalues -- 10.54527 10.61431 10.67378 10.70838 10.94509 Alpha virt. eigenvalues -- 11.00658 11.24471 11.25962 11.33994 11.38619 Alpha virt. eigenvalues -- 11.41342 11.59702 11.66848 11.67949 11.73468 Alpha virt. eigenvalues -- 11.74839 11.81350 11.89544 11.93476 11.97743 Alpha virt. eigenvalues -- 12.24222 12.31024 12.32464 12.39088 12.54001 Alpha virt. eigenvalues -- 12.54934 12.65025 13.12779 13.14085 13.45966 Alpha virt. eigenvalues -- 13.75709 14.05768 14.34194 14.35761 14.39001 Alpha virt. eigenvalues -- 14.42890 15.18368 16.50919 16.58058 42.53129 Alpha virt. eigenvalues -- 44.46288 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62795 -20.62765 -1.47562 -1.21168 -0.71417 1 1 O 1S 0.41462 0.41464 -0.08503 -0.08638 0.00858 2 2S -0.31630 -0.31631 0.15024 0.15449 -0.01519 3 3S 0.01293 0.01308 0.17308 0.18547 -0.01593 4 4S -0.00253 -0.00304 0.36169 0.37094 -0.05385 5 5S 0.00121 0.00157 0.13478 0.18831 -0.05860 6 6PX 0.00077 0.00077 0.00744 0.01787 0.04322 7 6PY -0.00095 -0.00089 -0.01833 0.02292 0.05420 8 6PZ 0.00058 0.00059 0.00655 0.01011 0.08547 9 7PX -0.00019 -0.00018 0.01574 0.03483 0.07985 10 7PY 0.00028 0.00030 -0.03589 0.04072 0.09974 11 7PZ -0.00012 -0.00016 0.01333 0.01976 0.15649 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0.01383 32 12D-2 -0.00024 -0.00005 0.00012 0.00122 0.00147 33 13F 0 -0.00001 -0.00001 -0.00025 -0.00034 -0.00093 34 13F+1 0.00001 0.00001 0.00017 0.00015 0.00049 35 13F-1 0.00001 0.00001 0.00043 -0.00019 -0.00044 36 13F+2 0.00002 0.00002 0.00037 0.00051 0.00016 37 13F-2 0.00002 0.00001 0.00010 0.00028 0.00063 38 13F+3 0.00002 0.00001 0.00024 0.00012 0.00020 39 13F-3 0.00003 0.00002 0.00065 -0.00003 -0.00034 40 14F 0 0.00003 0.00002 -0.00093 -0.00073 -0.00295 41 14F+1 -0.00003 -0.00002 0.00022 0.00019 0.00100 42 14F-1 0.00004 -0.00005 0.00301 -0.00041 -0.00268 43 14F+2 -0.00004 -0.00007 0.00051 0.00093 -0.00124 44 14F-2 -0.00007 -0.00003 0.00038 0.00071 0.00079 45 14F+3 -0.00006 -0.00002 0.00034 0.00004 -0.00008 46 14F-3 -0.00001 -0.00008 0.00373 -0.00015 -0.00258 47 15G 0 0.00000 0.00000 0.00033 -0.00010 -0.00053 48 15G+1 0.00000 0.00000 -0.00008 -0.00009 -0.00005 49 15G-1 0.00000 0.00000 0.00006 -0.00004 0.00042 50 15G+2 0.00001 -0.00001 0.00065 0.00006 -0.00039 51 15G-2 0.00000 0.00000 0.00005 0.00007 0.00005 52 15G+3 0.00000 0.00000 0.00008 0.00010 0.00011 53 15G-3 -0.00001 0.00000 0.00013 0.00008 0.00047 54 15G+4 0.00001 0.00000 0.00074 -0.00001 -0.00063 55 15G-4 0.00001 0.00000 0.00007 0.00015 -0.00004 56 2 O 1S 0.41462 -0.41464 -0.08503 0.08638 0.00858 57 2S -0.31630 0.31631 0.15024 -0.15449 -0.01519 58 3S 0.01293 -0.01308 0.17308 -0.18547 -0.01593 59 4S -0.00253 0.00304 0.36169 -0.37094 -0.05385 60 5S 0.00121 -0.00157 0.13478 -0.18831 -0.05860 61 6PX -0.00077 0.00077 -0.00744 0.01787 -0.04322 62 6PY 0.00095 -0.00089 0.01833 0.02292 -0.05420 63 6PZ 0.00058 -0.00059 0.00655 -0.01011 0.08547 64 7PX 0.00019 -0.00018 -0.01574 0.03483 -0.07985 65 7PY -0.00028 0.00030 0.03589 0.04072 -0.09974 66 7PZ -0.00012 0.00016 0.01333 -0.01976 0.15649 67 8PX 0.00008 -0.00033 -0.02046 0.04095 -0.09267 68 8PY 0.00032 0.00001 0.04824 0.04693 -0.13073 69 8PZ -0.00013 0.00017 0.01807 -0.02440 0.19180 70 9PX -0.00011 -0.00001 -0.00211 0.00665 -0.03473 71 9PY 0.00016 -0.00048 0.00628 0.00949 -0.04495 72 9PZ 0.00014 0.00000 0.00364 -0.00553 0.08343 73 10D 0 -0.00003 0.00003 -0.00020 -0.00062 0.00089 74 10D+1 -0.00005 0.00005 -0.00034 0.00083 -0.00204 75 10D-1 0.00000 0.00001 0.00012 0.00024 0.00025 76 10D+2 -0.00001 0.00002 -0.00007 -0.00177 0.00217 77 10D-2 0.00002 -0.00002 -0.00003 -0.00020 0.00072 78 11D 0 0.00015 -0.00020 -0.00436 -0.00131 0.00526 79 11D+1 0.00015 -0.00019 -0.00344 0.00455 -0.00745 80 11D-1 0.00001 -0.00003 -0.00008 0.00140 0.00293 81 11D+2 0.00012 -0.00018 -0.00467 -0.00600 0.01162 82 11D-2 -0.00005 0.00006 0.00083 -0.00104 0.00357 83 12D 0 -0.00008 0.00000 -0.00444 -0.00277 0.00916 84 12D+1 0.00010 -0.00010 -0.00197 0.00361 -0.00913 85 12D-1 0.00014 -0.00009 0.00151 0.00069 0.00449 86 12D+2 -0.00019 0.00007 -0.00507 -0.00863 0.01383 87 12D-2 -0.00024 0.00005 0.00012 -0.00122 0.00147 88 13F 0 -0.00001 0.00001 -0.00025 0.00034 -0.00093 89 13F+1 -0.00001 0.00001 -0.00017 0.00015 -0.00049 90 13F-1 -0.00001 0.00001 -0.00043 -0.00019 0.00044 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0.00001 0.00000 0.00007 -0.00015 -0.00004 111 3 H 1S -0.00001 -0.00001 0.02149 0.03147 0.04021 112 2S 0.00059 0.00054 0.05157 0.07875 0.10784 113 3S -0.00025 0.00031 0.02376 0.05135 0.13362 114 4S -0.00018 -0.00001 -0.00024 0.00312 0.02068 115 5PX 0.00002 0.00002 -0.00352 -0.00475 -0.00495 116 5PY -0.00002 0.00000 -0.00124 -0.00080 -0.00029 117 5PZ 0.00000 0.00001 -0.00236 -0.00322 -0.00193 118 6PX -0.00030 -0.00035 -0.00546 -0.00948 -0.01137 119 6PY 0.00002 -0.00007 -0.00277 -0.00084 0.00087 120 6PZ -0.00017 -0.00023 -0.00334 -0.00635 -0.00445 121 7PX 0.00010 -0.00015 -0.00153 -0.00513 -0.01511 122 7PY 0.00024 -0.00002 -0.00021 0.00099 0.00396 123 7PZ 0.00002 -0.00009 -0.00094 -0.00343 -0.00152 124 8D 0 -0.00001 0.00000 -0.00024 -0.00009 -0.00043 125 8D+1 0.00001 0.00002 0.00117 0.00170 0.00134 126 8D-1 0.00000 0.00001 0.00047 0.00029 0.00006 127 8D+2 0.00001 0.00002 0.00057 0.00119 0.00148 128 8D-2 0.00002 0.00001 0.00075 0.00043 0.00027 129 9D 0 0.00003 -0.00002 0.00006 0.00020 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Eigenvalues -- 1.44717 1.46397 1.46576 1.51055 1.66159 1 1 O 1S 0.00091 -0.00151 -0.00356 -0.00224 0.01781 2 2S 0.00508 0.01923 0.02867 0.00355 -0.03083 3 3S 0.10983 0.27710 0.36736 0.01284 0.00151 4 4S -0.53393 -1.34961 -1.45960 -0.22483 -0.65194 5 5S -0.60647 -4.43655 -6.42397 2.05119 2.29510 6 6PX 0.02022 0.00531 -0.02318 0.02503 0.02771 7 6PY 0.01011 -0.00910 -0.00265 -0.01657 0.02619 8 6PZ 0.00722 -0.00508 -0.01530 0.01583 0.02187 9 7PX 0.02832 0.04599 0.04741 0.05313 0.01987 10 7PY 0.00511 0.00426 -0.00592 -0.00909 -0.02178 11 7PZ 0.04042 0.02874 0.00003 -0.01859 0.00654 12 8PX -0.19802 -1.32497 -2.07838 -0.03723 0.38662 13 8PY 0.04650 -0.30529 -0.26744 -0.12985 0.58612 14 8PZ -0.44232 -1.02133 -1.21120 0.35815 0.36388 15 9PX 0.06519 -1.55493 -2.33446 0.05196 0.75510 16 9PY -0.12796 0.21943 0.09772 -0.40629 -0.48594 17 9PZ -0.62309 -0.81723 -1.52929 0.70807 0.63067 18 10D 0 -0.02466 0.00345 0.00304 0.02002 -0.01758 19 10D+1 -0.00410 -0.00259 0.00748 0.01443 0.02095 20 10D-1 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0.00151 59 4S -0.53393 1.34961 -1.45960 0.22483 -0.65194 60 5S -0.60647 4.43655 -6.42397 -2.05119 2.29510 61 6PX -0.02022 0.00531 0.02318 0.02503 -0.02771 62 6PY -0.01011 -0.00910 0.00265 -0.01657 -0.02619 63 6PZ 0.00722 0.00508 -0.01530 -0.01583 0.02187 64 7PX -0.02832 0.04599 -0.04741 0.05313 -0.01987 65 7PY -0.00511 0.00426 0.00592 -0.00909 0.02178 66 7PZ 0.04042 -0.02874 0.00003 0.01859 0.00654 67 8PX 0.19802 -1.32497 2.07838 -0.03723 -0.38662 68 8PY -0.04650 -0.30529 0.26744 -0.12985 -0.58612 69 8PZ -0.44232 1.02133 -1.21120 -0.35815 0.36388 70 9PX -0.06519 -1.55493 2.33446 0.05196 -0.75510 71 9PY 0.12796 0.21943 -0.09772 -0.40629 0.48594 72 9PZ -0.62309 0.81723 -1.52929 -0.70807 0.63067 73 10D 0 -0.02466 -0.00345 0.00304 -0.02002 -0.01758 74 10D+1 0.00410 -0.00259 -0.00748 0.01443 -0.02095 75 10D-1 -0.00027 -0.00028 -0.01690 -0.00178 0.00023 76 10D+2 0.01056 -0.00847 -0.00234 0.01392 -0.02805 77 10D-2 0.00221 -0.02582 0.00672 -0.00433 0.00087 78 11D 0 0.03693 0.00256 0.00577 0.01884 0.04509 79 11D+1 0.04344 -0.10120 0.14364 -0.03320 0.03901 80 11D-1 0.01467 -0.01073 0.05027 0.00556 -0.00070 81 11D+2 -0.04278 0.08613 -0.09714 -0.01415 0.05733 82 11D-2 -0.02100 0.06376 -0.04032 0.01335 -0.00681 83 12D 0 -0.91476 0.03722 0.25895 -0.82490 -0.26746 84 12D+1 0.53382 -0.97262 1.00086 0.57266 -0.86116 85 12D-1 0.10763 -0.06810 -0.27446 0.14359 -0.09694 86 12D+2 0.29929 0.60053 -0.98794 0.77994 -0.41644 87 12D-2 0.11338 -0.49624 -0.00133 -0.14039 0.18240 88 13F 0 0.00302 -0.00595 0.00309 0.00259 0.00184 89 13F+1 -0.00463 0.00044 0.00294 -0.00640 0.00359 90 13F-1 -0.00079 -0.00268 0.00118 -0.00320 0.00224 91 13F+2 -0.00289 0.00305 -0.00241 0.00239 -0.00348 92 13F-2 -0.00199 0.00511 -0.00461 0.00289 -0.00339 93 13F+3 0.00599 0.00125 -0.00066 0.00347 0.00343 94 13F-3 0.00483 -0.00551 0.00476 -0.00589 0.00355 95 14F 0 -0.01495 -0.03728 0.08514 -0.04789 -0.02463 96 14F+1 0.11976 -0.06679 0.02261 0.12262 -0.04917 97 14F-1 0.01850 0.01240 -0.00369 0.05201 -0.00393 98 14F+2 -0.03551 0.11770 -0.15763 -0.00375 0.03529 99 14F-2 -0.01169 -0.00683 -0.00427 -0.03222 0.04477 100 14F+3 -0.03669 -0.07984 0.11677 -0.07347 -0.01248 101 14F-3 -0.01747 0.02505 0.01450 0.03798 -0.01070 102 15G 0 0.01004 -0.00799 0.00782 0.00931 -0.00345 103 15G+1 0.01263 0.00180 -0.01198 0.01717 0.00047 104 15G-1 0.00382 -0.00007 -0.00076 0.00037 0.00087 105 15G+2 -0.01341 0.01007 -0.00640 -0.01653 0.00956 106 15G-2 -0.00841 0.00131 0.00170 -0.00920 0.00347 107 15G+3 -0.00061 -0.01416 0.01897 -0.00539 -0.00018 108 15G-3 -0.00047 0.00053 0.00071 0.00458 -0.00749 109 15G+4 0.00384 0.00737 -0.01035 0.00446 0.00157 110 15G-4 0.00368 -0.00115 -0.00337 0.00113 0.00133 111 3 H 1S -0.03319 -0.05754 -0.07279 -0.01209 0.00349 112 2S -0.23692 0.00352 0.07717 -0.22718 -0.39590 113 3S 1.44477 5.58015 8.31107 -0.65898 -2.07182 114 4S -0.18669 0.09616 0.01081 -0.21501 -0.08319 115 5PX 0.03136 0.05699 0.06368 0.00226 0.00184 116 5PY 0.01664 0.00170 0.01039 0.01139 0.00903 117 5PZ 0.01445 0.03363 0.04850 0.02202 0.00260 118 6PX -0.27748 -0.62457 -0.77669 0.01248 0.12787 119 6PY -0.12173 -0.09836 -0.16915 -0.07372 -0.04413 120 6PZ -0.10836 -0.39192 -0.55997 -0.12959 0.07857 121 7PX -0.81679 -1.63030 -2.36577 0.92231 0.74635 122 7PY -0.06072 -1.19584 -1.35620 -0.01016 0.25001 123 7PZ 0.73259 -1.13437 -1.68508 -0.51204 0.15996 124 8D 0 0.00106 -0.00871 -0.00032 0.00213 0.00670 125 8D+1 0.00667 0.01996 0.02462 0.00102 -0.01243 126 8D-1 -0.00699 0.00786 0.00292 -0.00525 0.00486 127 8D+2 0.00794 0.00642 0.01400 0.00241 0.00159 128 8D-2 0.01238 0.00339 0.00877 0.00688 0.00997 129 9D 0 -0.24538 -0.01342 0.01693 0.23645 0.01238 130 9D+1 0.00749 0.28749 0.46524 0.11337 0.02138 131 9D-1 0.06371 0.12714 0.21810 0.13873 -0.00959 132 9D+2 0.16209 0.28241 0.25679 -0.18815 -0.12628 133 9D-2 0.03120 0.26011 0.26932 -0.01123 -0.06031 134 10F 0 0.02333 0.02700 0.02195 -0.01237 -0.00470 135 10F+1 0.04124 -0.00097 -0.02650 -0.05459 -0.01481 136 10F-1 0.00931 -0.00615 -0.00919 -0.01736 -0.01224 137 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0.00000 0.00000 0.00000 104 15G-1 0.00003 0.00001 0.00001 0.00000 105 15G+2 0.00004 0.00002 0.00002 0.00000 106 15G-2 0.00001 0.00000 0.00000 0.00000 107 15G+3 0.00001 0.00000 0.00000 0.00000 108 15G-3 0.00003 0.00001 0.00001 0.00000 109 15G+4 0.00006 0.00003 0.00003 0.00000 110 15G-4 0.00004 0.00002 0.00002 0.00000 111 3 H 1S 0.06523 0.03261 0.03261 0.00000 112 2S 0.28632 0.14316 0.14316 0.00000 113 3S 0.26155 0.13077 0.13077 0.00000 114 4S 0.01764 0.00882 0.00882 0.00000 115 5PX 0.00337 0.00168 0.00168 0.00000 116 5PY 0.00063 0.00031 0.00031 0.00000 117 5PZ 0.00209 0.00104 0.00104 0.00000 118 6PX 0.01313 0.00657 0.00657 0.00000 119 6PY 0.00486 0.00243 0.00243 0.00000 120 6PZ 0.01049 0.00525 0.00525 0.00000 121 7PX 0.01050 0.00525 0.00525 0.00000 122 7PY 0.00624 0.00312 0.00312 0.00000 123 7PZ 0.02185 0.01092 0.01092 0.00000 124 8D 0 0.00035 0.00018 0.00018 0.00000 125 8D+1 0.00075 0.00037 0.00037 0.00000 126 8D-1 0.00013 0.00007 0.00007 0.00000 127 8D+2 0.00048 0.00024 0.00024 0.00000 128 8D-2 0.00029 0.00015 0.00015 0.00000 129 9D 0 0.00308 0.00154 0.00154 0.00000 130 9D+1 0.00146 0.00073 0.00073 0.00000 131 9D-1 0.00044 0.00022 0.00022 0.00000 132 9D+2 0.00256 0.00128 0.00128 0.00000 133 9D-2 0.00039 0.00019 0.00019 0.00000 134 10F 0 0.00007 0.00003 0.00003 0.00000 135 10F+1 0.00046 0.00023 0.00023 0.00000 136 10F-1 0.00003 0.00002 0.00002 0.00000 137 10F+2 0.00017 0.00009 0.00009 0.00000 138 10F-2 0.00007 0.00004 0.00004 0.00000 139 10F+3 0.00018 0.00009 0.00009 0.00000 140 10F-3 0.00007 0.00003 0.00003 0.00000 141 4 H 1S 0.06523 0.03261 0.03261 0.00000 142 2S 0.28632 0.14316 0.14316 0.00000 143 3S 0.26155 0.13077 0.13077 0.00000 144 4S 0.01764 0.00882 0.00882 0.00000 145 5PX 0.00337 0.00168 0.00168 0.00000 146 5PY 0.00063 0.00031 0.00031 0.00000 147 5PZ 0.00209 0.00104 0.00104 0.00000 148 6PX 0.01313 0.00657 0.00657 0.00000 149 6PY 0.00486 0.00243 0.00243 0.00000 150 6PZ 0.01049 0.00525 0.00525 0.00000 151 7PX 0.01050 0.00525 0.00525 0.00000 152 7PY 0.00624 0.00312 0.00312 0.00000 153 7PZ 0.02185 0.01092 0.01092 0.00000 154 8D 0 0.00035 0.00018 0.00018 0.00000 155 8D+1 0.00075 0.00037 0.00037 0.00000 156 8D-1 0.00013 0.00007 0.00007 0.00000 157 8D+2 0.00048 0.00024 0.00024 0.00000 158 8D-2 0.00029 0.00015 0.00015 0.00000 159 9D 0 0.00308 0.00154 0.00154 0.00000 160 9D+1 0.00146 0.00073 0.00073 0.00000 161 9D-1 0.00044 0.00022 0.00022 0.00000 162 9D+2 0.00256 0.00128 0.00128 0.00000 163 9D-2 0.00039 0.00019 0.00019 0.00000 164 10F 0 0.00007 0.00003 0.00003 0.00000 165 10F+1 0.00046 0.00023 0.00023 0.00000 166 10F-1 0.00003 0.00002 0.00002 0.00000 167 10F+2 0.00017 0.00009 0.00009 0.00000 168 10F-2 0.00007 0.00004 0.00004 0.00000 169 10F+3 0.00018 0.00009 0.00009 0.00000 170 10F-3 0.00007 0.00003 0.00003 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.895544 0.092545 0.335418 -0.038394 2 O 0.092545 7.895544 -0.038394 0.335418 3 H 0.335418 -0.038394 0.419159 -0.001296 4 H -0.038394 0.335418 -0.001296 0.419159 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.285113 0.000000 2 O -0.285113 0.000000 3 H 0.285113 0.000000 4 H 0.285113 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 2 O 0.000000 0.000000 Electronic spatial extent (au): = 65.8594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9025 Tot= 1.9025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4248 YY= -11.3479 ZZ= -11.5027 XY= 3.0408 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3336 YY= -0.5894 ZZ= -0.7442 XY= 3.0408 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1637 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5993 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0428 XYZ= 1.7752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7194 YYYY= -44.5391 ZZZZ= -10.3889 XXXY= 0.4571 XXXZ= 0.0000 YYYX= 1.2631 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1494 XXZZ= -2.9598 YYZZ= -9.6478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1635 N-N= 3.690322761405D+01 E-N=-4.321933175530D+02 KE= 1.506485681641D+02 Symmetry A KE= 7.707192277749D+01 Symmetry B KE= 7.357664538664D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.627946 29.207331 2 O -20.627651 29.210177 3 O -1.475620 2.575271 4 O -1.211680 2.910452 5 O -0.714174 1.979646 6 O -0.709670 2.075925 7 O -0.609716 2.268685 8 O -0.516838 2.505028 9 O -0.485948 2.591768 10 V 0.122750 0.484070 11 V 0.134206 0.661865 12 V 0.258621 2.318164 13 V 0.448938 0.869319 14 V 0.465976 0.855560 15 V 0.474459 1.182344 16 V 0.497427 1.672897 17 V 0.572008 1.330323 18 V 0.606158 1.310006 19 V 0.622714 1.558317 20 V 0.628942 0.965795 21 V 0.651202 1.104921 22 V 0.696231 0.935375 23 V 0.765353 1.077182 24 V 0.773907 0.965902 25 V 0.935631 1.557189 26 V 0.971944 1.628799 27 V 1.152206 1.997087 28 V 1.165652 2.011004 29 V 1.291341 1.771887 30 V 1.326488 1.855136 31 V 1.447171 1.826786 32 V 1.463970 1.823212 33 V 1.465756 1.859213 34 V 1.510551 1.884089 35 V 1.661593 2.193296 36 V 1.663341 2.556748 37 V 1.730220 2.122282 38 V 1.763251 2.160329 39 V 1.885069 2.797408 40 V 1.957399 2.659748 41 V 2.137722 2.665815 42 V 2.199492 2.503267 43 V 2.319789 2.746311 44 V 2.323139 2.724265 45 V 2.366345 2.880011 46 V 2.464742 3.076007 47 V 2.542771 2.985546 48 V 2.554133 3.890484 49 V 2.592886 3.802216 50 V 2.609302 3.744128 51 V 2.666020 3.548318 52 V 2.749296 3.539983 53 V 2.778309 3.643718 54 V 2.839751 3.302931 55 V 2.923452 4.223008 56 V 3.012134 3.820929 57 V 3.086017 4.420511 58 V 3.130291 4.469412 59 V 3.231631 4.750252 60 V 3.329292 4.216169 61 V 3.394014 4.397424 62 V 3.459732 4.645104 63 V 3.476027 4.243820 64 V 3.547207 4.715975 65 V 3.604675 4.648202 66 V 3.755409 5.151439 67 V 3.760646 5.846523 68 V 3.909028 5.770893 69 V 4.025535 4.757630 70 V 4.164512 5.288163 71 V 4.204257 5.133534 72 V 4.239954 4.916491 73 V 4.283417 5.375671 74 V 4.334698 5.908791 75 V 4.396009 5.424369 76 V 4.480797 5.715986 77 V 4.576055 5.763544 78 V 4.639300 5.717046 79 V 4.742243 5.610382 80 V 4.783788 5.706149 81 V 4.828780 5.936981 82 V 4.848649 5.833103 83 V 4.870721 5.704101 84 V 4.971418 5.631123 85 V 5.205369 6.214478 86 V 5.360228 6.694631 87 V 5.414753 6.671550 88 V 6.108716 6.450215 89 V 6.115160 6.805297 90 V 6.151395 6.795328 91 V 6.174555 6.661694 92 V 6.394558 8.369087 93 V 6.799658 7.246241 94 V 6.825598 7.268544 95 V 6.978114 7.485316 96 V 7.025663 7.543817 97 V 7.332655 8.278374 98 V 7.399212 8.344521 99 V 7.401088 8.746122 100 V 7.427716 8.502593 101 V 7.431306 8.328368 102 V 7.588215 9.280889 103 V 7.956536 8.592918 104 V 8.053923 8.664035 105 V 8.072508 8.760987 106 V 8.110145 9.269015 107 V 8.171583 9.223161 108 V 8.179260 8.954646 109 V 8.244137 9.808573 110 V 8.253735 8.989356 111 V 8.331428 9.201576 112 V 8.466895 9.750009 113 V 8.784467 9.989249 114 V 8.807891 10.072225 115 V 8.808776 9.943241 116 V 8.872191 9.868145 117 V 8.874352 9.988314 118 V 8.949212 9.912992 119 V 9.056600 10.042115 120 V 9.103374 10.083908 121 V 9.300537 10.336646 122 V 9.470797 10.538593 123 V 9.567968 10.913521 124 V 9.883715 13.264077 125 V 9.901674 13.293036 126 V 10.016558 11.683380 127 V 10.080722 12.993860 128 V 10.204246 12.752150 129 V 10.523207 16.743421 130 V 10.545274 13.678385 131 V 10.614313 12.163498 132 V 10.673781 15.654400 133 V 10.708382 12.676685 134 V 10.945094 12.649463 135 V 11.006577 16.862082 136 V 11.244708 13.604698 137 V 11.259616 15.824381 138 V 11.339939 14.875312 139 V 11.386186 13.965474 140 V 11.413415 14.596873 141 V 11.597023 13.863268 142 V 11.668480 13.959127 143 V 11.679490 14.190622 144 V 11.734685 15.527477 145 V 11.748392 14.392963 146 V 11.813503 14.516325 147 V 11.895436 14.069851 148 V 11.934757 14.002971 149 V 11.977432 14.466071 150 V 12.242219 14.960681 151 V 12.310243 15.137369 152 V 12.324638 15.219303 153 V 12.390879 14.908764 154 V 12.540014 16.290824 155 V 12.549340 15.218315 156 V 12.650254 15.597708 157 V 13.127794 16.388337 158 V 13.140849 16.672284 159 V 13.459657 17.304138 160 V 13.757090 17.876377 161 V 14.057680 18.875496 162 V 14.341937 17.527981 163 V 14.357614 17.489948 164 V 14.390013 17.609925 165 V 14.428898 17.516385 166 V 15.183681 19.620275 167 V 16.509193 21.156684 168 V 16.580580 21.118682 169 V 42.531291 102.057666 170 V 44.462876 104.497897 Total kinetic energy from orbitals= 1.506485681641D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 1 00:34:53 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H2O2\LOOS\01-Apr-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0, 1\O\O,1,1.44582784\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44 937014,3,112.33679746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.84 83904\MP2=-151.4443711\MP3=-151.4451046\PUHF=-150.8483904\PMP2-0=-151. 4443711\MP4SDQ=-151.4492636\CCSD=-151.4480574\CCSD(T)=-151.4697065\RMS D=2.711e-09\PG=C02 [X(H2O2)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 26 minutes 41.5 seconds. File lengths (MBytes): RWF= 1447 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 00:34:53 2019.