Entering Gaussian System, Link 0=g09 Input=HCO.inp Output=HCO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-127659.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 127660. 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 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C O 1 CO H 1 CH 2 HCO Variables: CO 1.17621 CH 1.1286 HCO 124.03532 NAtoms= 3 NQM= 3 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 IAtWgt= 12 16 1 AtmWgt= 12.0000000 15.9949146 1.0078250 NucSpn= 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 8.0000000 1.0000000 Leave Link 101 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.176211 3 1 0 0.935259 0.000000 -0.631679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.176211 0.000000 3 H 1.128595 2.035479 0.000000 Stoichiometry CHO(2) Framework group CS[SG(CHO)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062351 0.585200 0.000000 2 8 0 0.062351 -0.591010 0.000000 3 1 0 -0.872908 1.216880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 Leave Link 202 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 71 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.117825528522 1.105868501355 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 7 P 1 bf 9 - 11 0.117825528522 1.105868501355 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.117825528522 1.105868501355 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.117825528522 1.105868501355 0.000000000000 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.117825528522 1.105868501355 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.117825528522 1.105868501355 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.117825528522 1.105868501355 0.000000000000 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.117825528522 1.105868501355 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.117825528522 1.105868501355 0.000000000000 0.2680000000D+00 0.1000000000D+01 Atom O2 Shell 15 S 7 bf 47 - 47 0.117825528522 -1.116847539523 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 16 S 6 bf 48 - 48 0.117825528522 -1.116847539523 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 17 S 1 bf 49 - 49 0.117825528522 -1.116847539523 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 18 S 1 bf 50 - 50 0.117825528522 -1.116847539523 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 19 S 1 bf 51 - 51 0.117825528522 -1.116847539523 0.000000000000 0.7376000000D-01 0.1000000000D+01 Atom O2 Shell 20 P 3 bf 52 - 54 0.117825528522 -1.116847539523 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 21 P 1 bf 55 - 57 0.117825528522 -1.116847539523 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 22 P 1 bf 58 - 60 0.117825528522 -1.116847539523 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 23 P 1 bf 61 - 63 0.117825528522 -1.116847539523 0.000000000000 0.5974000000D-01 0.1000000000D+01 Atom O2 Shell 24 D 1 bf 64 - 68 0.117825528522 -1.116847539523 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 25 D 1 bf 69 - 73 0.117825528522 -1.116847539523 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 26 D 1 bf 74 - 78 0.117825528522 -1.116847539523 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 27 F 1 bf 79 - 85 0.117825528522 -1.116847539523 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 28 F 1 bf 86 - 92 0.117825528522 -1.116847539523 0.000000000000 0.5000000000D+00 0.1000000000D+01 Atom H3 Shell 29 S 3 bf 93 - 93 -1.649557399306 2.299569308049 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 30 S 1 bf 94 - 94 -1.649557399306 2.299569308049 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 31 S 1 bf 95 - 95 -1.649557399306 2.299569308049 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 32 S 1 bf 96 - 96 -1.649557399306 2.299569308049 0.000000000000 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 33 P 1 bf 97 - 99 -1.649557399306 2.299569308049 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 34 P 1 bf 100 - 102 -1.649557399306 2.299569308049 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 35 P 1 bf 103 - 105 -1.649557399306 2.299569308049 0.000000000000 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 36 D 1 bf 106 - 110 -1.649557399306 2.299569308049 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 37 D 1 bf 111 - 115 -1.649557399306 2.299569308049 0.000000000000 0.2470000000D+00 0.1000000000D+01 There are 92 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 115 basis functions, 171 primitive gaussians, 135 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 26.4883024281 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= 3 NActive= 3 NUniq= 3 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. Leave Link 301 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.0 (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. NBasis= 115 RedAO= T EigKep= 2.27D-04 NBF= 76 39 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 76 39 Leave Link 302 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -113.300992847907 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (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') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 2-A'. Leave Link 401 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 5.4 (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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33882027. IVT= 77474 IEndB= 77474 NGot= 13421772800 MDV= 13399154090 LenX= 13399154090 LenY= 13399135424 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.235337418228 DIIS: error= 2.67D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.235337418228 IErMin= 1 ErrMin= 2.67D-02 ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.78D-01 IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.127 Goal= None Shift= 0.000 GapD= 0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.77D-03 MaxDP=5.70D-02 OVMax= 8.76D-02 Cycle 2 Pass 1 IDiag 1: E= -113.260236309285 Delta-E= -0.024898891056 Rises=F Damp=T DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.260236309285 IErMin= 2 ErrMin= 1.45D-02 ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-02 BMatP= 1.78D-01 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: -0.646D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D+00 0.155D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.44D-03 MaxDP=3.63D-02 DE=-2.49D-02 OVMax= 9.56D-02 Cycle 3 Pass 1 IDiag 1: E= -113.280676789292 Delta-E= -0.020440480007 Rises=F Damp=F DIIS: error= 9.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.280676789292 IErMin= 3 ErrMin= 9.87D-03 ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 4.13D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 Coeff-Com: -0.412D+00 0.775D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.372D+00 0.698D+00 0.673D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=4.11D-02 DE=-2.04D-02 OVMax= 6.32D-02 Cycle 4 Pass 1 IDiag 1: E= -113.288015309176 Delta-E= -0.007338519885 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.288015309176 IErMin= 4 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.884D-01 0.158D+00 0.163D+00 0.768D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.874D-01 0.156D+00 0.161D+00 0.770D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.44D-03 MaxDP=4.68D-02 DE=-7.34D-03 OVMax= 2.61D-02 Cycle 5 Pass 1 IDiag 1: E= -113.288409918983 Delta-E= -0.000394609807 Rises=F Damp=F DIIS: error= 8.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.288409918983 IErMin= 5 ErrMin= 8.97D-04 ErrMax= 8.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 Coeff-Com: 0.380D-01-0.683D-01-0.130D+00 0.124D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.376D-01-0.676D-01-0.129D+00 0.123D+00 0.104D+01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=4.20D-02 DE=-3.95D-04 OVMax= 2.30D-02 Cycle 6 Pass 1 IDiag 1: E= -113.288585170022 Delta-E= -0.000175251039 Rises=F Damp=F DIIS: error= 5.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.288585170022 IErMin= 6 ErrMin= 5.18D-04 ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 9.93D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 Coeff-Com: 0.338D-01-0.600D-01-0.112D+00-0.523D-02 0.534D+00 0.610D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.337D-01-0.597D-01-0.112D+00-0.520D-02 0.531D+00 0.612D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=9.26D-04 MaxDP=3.06D-02 DE=-1.75D-04 OVMax= 1.39D-02 Cycle 7 Pass 1 IDiag 1: E= -113.288659042255 Delta-E= -0.000073872233 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.288659042255 IErMin= 7 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.599D-02-0.102D-01-0.272D-01 0.490D-01-0.730D-01 0.131D+00 Coeff-Com: 0.924D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.597D-02-0.102D-01-0.271D-01 0.489D-01-0.727D-01 0.131D+00 Coeff: 0.924D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=7.61D-03 DE=-7.39D-05 OVMax= 4.47D-03 Cycle 8 Pass 1 IDiag 1: E= -113.288691262831 Delta-E= -0.000032220576 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.288691262831 IErMin= 8 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 9.36D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.358D-02-0.611D-02-0.128D-01 0.260D-01-0.638D-01-0.136D+00 Coeff-Com: 0.427D-01 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.357D-02-0.609D-02-0.128D-01 0.260D-01-0.636D-01-0.135D+00 Coeff: 0.426D-01 0.115D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=1.98D-03 DE=-3.22D-05 OVMax= 2.37D-03 Cycle 9 Pass 1 IDiag 1: E= -113.288709007933 Delta-E= -0.000017745102 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.288709007933 IErMin= 9 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 4.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.393D-02-0.705D-02-0.809D-02-0.169D-01 0.857D-01-0.710D-01 Coeff-Com: -0.527D+00 0.956D-01 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-02-0.704D-02-0.807D-02-0.168D-01 0.855D-01-0.709D-01 Coeff: -0.527D+00 0.955D-01 0.144D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=9.30D-04 DE=-1.77D-05 OVMax= 1.81D-03 Cycle 10 Pass 1 IDiag 1: E= -113.288716454299 Delta-E= -0.000007446366 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.288716454299 IErMin=10 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.693D-03 0.509D-03-0.240D-02 0.383D-01 0.561D-01 Coeff-Com: 0.272D-02-0.340D+00 0.943D-01 0.115D+01 Coeff: 0.328D-03-0.693D-03 0.509D-03-0.240D-02 0.383D-01 0.561D-01 Coeff: 0.272D-02-0.340D+00 0.943D-01 0.115D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=5.95D-04 DE=-7.45D-06 OVMax= 5.08D-04 Cycle 11 Pass 1 IDiag 1: E= -113.288716824595 Delta-E= -0.000000370296 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.288716824595 IErMin=11 ErrMin= 9.65D-06 ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 9.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-03 0.986D-03 0.132D-02 0.109D-02-0.992D-02 0.774D-02 Coeff-Com: 0.589D-01-0.364D-02-0.184D+00-0.292D-01 0.116D+01 Coeff: -0.565D-03 0.986D-03 0.132D-02 0.109D-02-0.992D-02 0.774D-02 Coeff: 0.589D-01-0.364D-02-0.184D+00-0.292D-01 0.116D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.47D-04 DE=-3.70D-07 OVMax= 1.43D-04 Cycle 12 Pass 1 IDiag 1: E= -113.288716853545 Delta-E= -0.000000028951 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -113.288716853545 IErMin=12 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.680D-04-0.945D-04-0.591D-03-0.438D-02-0.330D-02 Coeff-Com: 0.583D-02 0.327D-01-0.260D-01-0.115D+00 0.135D+00 0.975D+00 Coeff: -0.331D-04 0.680D-04-0.945D-04-0.591D-03-0.438D-02-0.330D-02 Coeff: 0.583D-02 0.327D-01-0.260D-01-0.115D+00 0.135D+00 0.975D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=7.18D-05 DE=-2.90D-08 OVMax= 5.70D-05 Cycle 13 Pass 1 IDiag 1: E= -113.288716855259 Delta-E= -0.000000001714 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -113.288716855259 IErMin=13 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 8.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-05-0.480D-05 0.197D-04-0.207D-03-0.371D-03-0.112D-02 Coeff-Com: -0.313D-02 0.572D-02 0.971D-02-0.146D-01-0.792D-01 0.123D+00 Coeff-Com: 0.960D+00 Coeff: 0.459D-05-0.480D-05 0.197D-04-0.207D-03-0.371D-03-0.112D-02 Coeff: -0.313D-02 0.572D-02 0.971D-02-0.146D-01-0.792D-01 0.123D+00 Coeff: 0.960D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=4.88D-05 DE=-1.71D-09 OVMax= 2.43D-05 Cycle 14 Pass 1 IDiag 1: E= -113.288716855445 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -113.288716855445 IErMin=14 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.238D-04 0.798D-04 0.228D-04 0.110D-03-0.760D-04 Coeff-Com: -0.104D-02-0.135D-02 0.464D-02 0.712D-02-0.341D-01-0.803D-01 Coeff-Com: 0.283D+00 0.822D+00 Coeff: -0.133D-04 0.238D-04 0.798D-04 0.228D-04 0.110D-03-0.760D-04 Coeff: -0.104D-02-0.135D-02 0.464D-02 0.712D-02-0.341D-01-0.803D-01 Coeff: 0.283D+00 0.822D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=1.97D-05 DE=-1.86D-10 OVMax= 1.15D-05 Cycle 15 Pass 1 IDiag 1: E= -113.288716855492 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -113.288716855492 IErMin=15 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-05 0.146D-04 0.339D-04 0.144D-04 0.252D-04 0.838D-04 Coeff-Com: 0.335D-04-0.764D-03 0.384D-03 0.338D-02-0.122D-02-0.400D-01 Coeff-Com: -0.185D-01 0.253D+00 0.804D+00 Coeff: -0.835D-05 0.146D-04 0.339D-04 0.144D-04 0.252D-04 0.838D-04 Coeff: 0.335D-04-0.764D-03 0.384D-03 0.338D-02-0.122D-02-0.400D-01 Coeff: -0.185D-01 0.253D+00 0.804D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=7.23D-06 DE=-4.63D-11 OVMax= 3.25D-06 Cycle 16 Pass 1 IDiag 1: E= -113.288716855498 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -113.288716855498 IErMin=16 ErrMin= 4.66D-08 ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-07-0.119D-06-0.425D-05-0.130D-04-0.520D-05 0.354D-04 Coeff-Com: 0.785D-04 0.158D-03-0.407D-03-0.385D-03 0.389D-02 0.320D-02 Coeff-Com: -0.358D-01-0.646D-01 0.811D-01 0.101D+01 Coeff: 0.596D-07-0.119D-06-0.425D-05-0.130D-04-0.520D-05 0.354D-04 Coeff: 0.785D-04 0.158D-03-0.407D-03-0.385D-03 0.389D-02 0.320D-02 Coeff: -0.358D-01-0.646D-01 0.811D-01 0.101D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=2.12D-06 DE=-5.80D-12 OVMax= 8.61D-07 Cycle 17 Pass 1 IDiag 1: E= -113.288716855498 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.90D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -113.288716855498 IErMin=17 ErrMin= 9.90D-09 ErrMax= 9.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-07-0.183D-06-0.114D-05-0.370D-05-0.301D-05-0.824D-05 Coeff-Com: -0.122D-04 0.881D-04-0.515D-04-0.260D-03 0.516D-03 0.300D-02 Coeff-Com: -0.219D-02-0.239D-01-0.472D-01 0.130D+00 0.940D+00 Coeff: 0.995D-07-0.183D-06-0.114D-05-0.370D-05-0.301D-05-0.824D-05 Coeff: -0.122D-04 0.881D-04-0.515D-04-0.260D-03 0.516D-03 0.300D-02 Coeff: -0.219D-02-0.239D-01-0.472D-01 0.130D+00 0.940D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=7.60D-07 DE=-8.24D-13 OVMax= 2.35D-07 Cycle 18 Pass 1 IDiag 1: E= -113.288716855498 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.72D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -113.288716855498 IErMin=18 ErrMin= 3.72D-09 ErrMax= 3.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-15 BMatP= 1.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.172D-06-0.190D-05-0.513D-05-0.599D-05 0.284D-04-0.268D-05 Coeff-Com: -0.105D-03-0.123D-04 0.934D-03 0.130D-02-0.341D-02-0.186D-01 Coeff-Com: -0.485D-01 0.155D+00 0.913D+00 Coeff: 0.172D-06-0.190D-05-0.513D-05-0.599D-05 0.284D-04-0.268D-05 Coeff: -0.105D-03-0.123D-04 0.934D-03 0.130D-02-0.341D-02-0.186D-01 Coeff: -0.485D-01 0.155D+00 0.913D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=1.36D-07 DE=-1.42D-13 OVMax= 4.47D-08 SCF Done: E(ROHF) = -113.288716855 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.130779659448D+02 PE=-3.200548135707D+02 EE= 6.719982834232D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 07:25:40 2019, MaxMem= 13421772800 cpu: 50.1 (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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.99D-04 Largest core mixing into a valence orbital is 2.91D-05 Largest valence mixing into a core orbital is 2.15D-04 Largest core mixing into a valence orbital is 3.25D-05 Range of M.O.s used for correlation: 3 115 NBasis= 115 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 113 NOA= 6 NOB= 5 NVA= 107 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.20361318D+02 **** Warning!!: The largest beta MO coefficient is 0.19223065D+02 Singles contribution to E2= -0.3205941815D-02 Leave Link 801 at Fri Apr 5 07:25:41 2019, MaxMem= 13421772800 cpu: 10.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 13421230952 LASXX= 2109430 LTotXX= 2109430 LenRXX= 2109430 LTotAB= 2180349 MaxLAS= 6224040 LenRXY= 6224040 NonZer= 6449814 LenScr= 10092544 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 18426014 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (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= 2 MOrb= 5 LenV= 13421230952 LASXX= 1764627 LTotXX= 1764627 LenRXX= 5186700 LTotAB= 1630896 MaxLAS= 5186700 LenRXY= 1630896 NonZer= 5374845 LenScr= 8650752 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 15468348 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1366338376D-01 E2= -0.4924473516D-01 alpha-beta T2 = 0.7982642617D-01 E2= -0.2823205563D+00 beta-beta T2 = 0.1496110789D-01 E2= -0.4654261127D-01 ANorm= 0.1053846951D+01 E2 = -0.3813138445D+00 EUMP2 = -0.11367003069999D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.11328871686D+03 E(PMP2)= -0.11367003070D+03 Leave Link 804 at Fri Apr 5 07:25:46 2019, MaxMem= 13421772800 cpu: 138.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. 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. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=33806035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. MP4(R+Q)= 0.53113261D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.0337346D-02 conv= 1.00D-05. RLE energy= -0.3730939188 E3= 0.29916214D-02 EROMP3= -0.11366703908D+03 E4(SDQ)= -0.92873998D-02 ROMP4(SDQ)= -0.11367632648D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37290958 E(Corr)= -113.66162644 NORM(A)= 0.10507306D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.0522355D-01 conv= 1.00D-05. RLE energy= -0.3723038360 DE(Corr)= -0.36943621 E(CORR)= -113.65815307 Delta= 3.47D-03 NORM(A)= 0.10504956D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.0938424D-01 conv= 1.00D-05. RLE energy= -0.3778853377 DE(Corr)= -0.37293985 E(CORR)= -113.66165671 Delta=-3.50D-03 NORM(A)= 0.10535120D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.3032823D-01 conv= 1.00D-05. RLE energy= -0.3884885044 DE(Corr)= -0.37596884 E(CORR)= -113.66468570 Delta=-3.03D-03 NORM(A)= 0.10699147D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.2383691D-01 conv= 1.00D-05. RLE energy= -0.3854431622 DE(Corr)= -0.38997057 E(CORR)= -113.67868743 Delta=-1.40D-02 NORM(A)= 0.10643654D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1167705D-02 conv= 1.00D-05. RLE energy= -0.3856479868 DE(Corr)= -0.38525774 E(CORR)= -113.67397459 Delta= 4.71D-03 NORM(A)= 0.10653436D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.9779244D-03 conv= 1.00D-05. RLE energy= -0.3856164999 DE(Corr)= -0.38562934 E(CORR)= -113.67434620 Delta=-3.72D-04 NORM(A)= 0.10654815D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.3453512D-03 conv= 1.00D-05. RLE energy= -0.3856397466 DE(Corr)= -0.38565101 E(CORR)= -113.67436787 Delta=-2.17D-05 NORM(A)= 0.10654915D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1366090D-03 conv= 1.00D-05. RLE energy= -0.3856401497 DE(Corr)= -0.38562917 E(CORR)= -113.67434602 Delta= 2.18D-05 NORM(A)= 0.10655068D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.1191994D-04 conv= 1.00D-05. RLE energy= -0.3856345812 DE(Corr)= -0.38563885 E(CORR)= -113.67435571 Delta=-9.69D-06 NORM(A)= 0.10654980D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.8329927D-04 conv= 1.00D-05. RLE energy= -0.3856375069 DE(Corr)= -0.38563656 E(CORR)= -113.67435342 Delta= 2.29D-06 NORM(A)= 0.10655003D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 7.7315925D-05 conv= 1.00D-05. RLE energy= -0.3856378523 DE(Corr)= -0.38563765 E(CORR)= -113.67435450 Delta=-1.09D-06 NORM(A)= 0.10655014D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.7875899D-05 conv= 1.00D-05. RLE energy= -0.3856382068 DE(Corr)= -0.38563793 E(CORR)= -113.67435478 Delta=-2.81D-07 NORM(A)= 0.10655029D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.0591163D-05 conv= 1.00D-05. RLE energy= -0.3856384060 DE(Corr)= -0.38563829 E(CORR)= -113.67435514 Delta=-3.57D-07 NORM(A)= 0.10655037D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.0291375D-05 conv= 1.00D-05. RLE energy= -0.3856384696 DE(Corr)= -0.38563841 E(CORR)= -113.67435526 Delta=-1.23D-07 NORM(A)= 0.10655041D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 5.9251045D-06 conv= 1.00D-05. RLE energy= -0.3856384442 DE(Corr)= -0.38563843 E(CORR)= -113.67435529 Delta=-2.58D-08 NORM(A)= 0.10655043D+01 CI/CC converged in 16 iterations to DelEn=-2.58D-08 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 Largest amplitude= 7.40D-02 Time for triples= 7264.95 seconds. T4(CCSD)= -0.19808319D-01 T5(CCSD)= 0.17278290D-02 CCSD(T)= -0.11369243578D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 07:32:04 2019, MaxMem= 13421772800 cpu: 8733.4 (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') (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') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -20.61829 -11.36172 -1.46031 -0.85679 -0.70856 Alpha occ. eigenvalues -- -0.64582 -0.58242 -0.38191 Alpha virt. eigenvalues -- 0.02758 0.06175 0.07607 0.08082 0.12895 Alpha virt. eigenvalues -- 0.13255 0.17696 0.19274 0.20546 0.23501 Alpha virt. eigenvalues -- 0.25958 0.26555 0.31323 0.33134 0.34599 Alpha virt. eigenvalues -- 0.38139 0.41348 0.42158 0.44135 0.51994 Alpha virt. eigenvalues -- 0.52981 0.58858 0.64357 0.72698 0.76048 Alpha virt. eigenvalues -- 0.77475 0.82897 0.83866 0.86537 0.87376 Alpha virt. eigenvalues -- 0.92218 0.95833 0.96583 1.00518 1.02501 Alpha virt. eigenvalues -- 1.04020 1.07722 1.09413 1.18878 1.20646 Alpha virt. eigenvalues -- 1.25428 1.28848 1.30890 1.33963 1.40671 Alpha virt. eigenvalues -- 1.40894 1.49133 1.50889 1.56819 1.66460 Alpha virt. eigenvalues -- 1.84325 1.93031 1.99040 2.19827 2.21731 Alpha virt. eigenvalues -- 2.28067 2.28338 2.42353 2.42467 2.47179 Alpha virt. eigenvalues -- 2.54247 2.64673 2.68149 2.68814 2.75830 Alpha virt. eigenvalues -- 2.84053 3.00353 3.02277 3.24115 3.25233 Alpha virt. eigenvalues -- 3.36297 3.42850 3.47628 3.50407 3.52535 Alpha virt. eigenvalues -- 3.64070 3.73074 3.86466 3.97830 4.03139 Alpha virt. eigenvalues -- 4.09977 4.15400 4.21496 4.56586 4.58480 Alpha virt. eigenvalues -- 4.78778 4.96327 5.04564 5.16666 5.31243 Alpha virt. eigenvalues -- 5.41724 5.60931 6.23716 6.53576 6.53599 Alpha virt. eigenvalues -- 6.82831 6.85684 7.08189 7.11128 7.13155 Alpha virt. eigenvalues -- 7.25776 7.32293 7.48934 7.61159 7.65177 Alpha virt. eigenvalues -- 14.42637 14.92866 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.61829 -11.36172 -1.46031 -0.85679 -0.70856 1 1 C 1S 0.00006 0.97903 -0.10285 -0.14121 -0.01264 2 2S 0.00089 -0.00743 0.23275 0.36714 0.02981 3 3S 0.00010 0.04135 0.05206 0.08535 0.01040 4 4S -0.00018 0.01355 0.09937 0.26701 -0.05935 5 5S 0.00040 0.00273 0.01058 0.01658 -0.00623 6 6PX -0.00003 -0.00066 -0.00283 -0.08526 0.10736 7 6PY -0.00029 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0.00034 0.00017 0.00017 0.00000 87 14F+1 -0.00003 -0.00002 -0.00002 0.00000 88 14F-1 -0.00024 -0.00012 -0.00012 0.00000 89 14F+2 0.00094 0.00047 0.00047 0.00000 90 14F-2 0.00000 0.00000 0.00000 0.00000 91 14F+3 0.00122 0.00075 0.00047 0.00029 92 14F-3 -0.00015 -0.00009 -0.00006 -0.00003 93 3 H 1S 0.24708 0.13844 0.10865 0.02979 94 2S 0.38884 0.21646 0.17238 0.04408 95 3S -0.08890 -0.04249 -0.04640 0.00391 96 4S -0.00451 -0.00231 -0.00220 -0.00011 97 5PX 0.00538 0.00267 0.00271 -0.00003 98 5PY 0.00252 0.00143 0.00109 0.00033 99 5PZ 0.00032 0.00016 0.00016 0.00000 100 6PX 0.00676 0.00635 0.00041 0.00593 101 6PY -0.00393 -0.00197 -0.00195 -0.00002 102 6PZ 0.00364 0.00182 0.00182 0.00000 103 7PX -0.01514 -0.00470 -0.01044 0.00575 104 7PY -0.00437 -0.00213 -0.00224 0.00011 105 7PZ -0.00307 -0.00154 -0.00154 0.00000 106 8D 0 0.00020 0.00010 0.00010 0.00000 107 8D+1 0.00013 0.00007 0.00007 0.00000 108 8D-1 0.00014 0.00007 0.00007 0.00000 109 8D+2 0.00094 0.00056 0.00038 0.00018 110 8D-2 0.00053 0.00028 0.00025 0.00003 111 9D 0 -0.00156 -0.00052 -0.00104 0.00052 112 9D+1 -0.00014 -0.00007 -0.00007 0.00000 113 9D-1 0.00043 0.00022 0.00022 0.00000 114 9D+2 0.00161 0.00140 0.00022 0.00118 115 9D-2 -0.00343 -0.00167 -0.00176 0.00009 Condensed to atoms (all electrons): 1 2 3 1 C 5.369827 0.551633 0.209258 2 O 0.551633 7.822732 -0.038580 3 H 0.209258 -0.038580 0.362819 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.841707 -0.089017 -0.012605 2 O -0.089017 0.270644 -0.013467 3 H -0.012605 -0.013467 0.117826 Mulliken charges and spin densities: 1 2 1 C -0.130718 0.740085 2 O -0.335785 0.168160 3 H 0.466503 0.091754 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.335785 0.831840 2 O -0.335785 0.168160 Electronic spatial extent (au): = 50.6256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9200 Y= 1.9978 Z= 0.0000 Tot= 2.1995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3075 YY= -11.4947 ZZ= -10.9659 XY= -1.0864 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0515 YY= -0.2387 ZZ= 0.2901 XY= -1.0864 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3700 YYY= -1.7740 ZZZ= 0.0000 XYY= -1.7429 XXY= -0.3523 XXZ= 0.0000 XZZ= -0.1592 YZZ= -0.5750 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.5553 YYYY= -39.8176 ZZZZ= -9.8100 XXXY= 0.8010 XXXZ= 0.0000 YYYX= -0.1024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8801 XXZZ= -4.2066 YYZZ= -8.1587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6288 N-N= 2.648830242808D+01 E-N=-3.200548136652D+02 KE= 1.130779659448D+02 Symmetry A' KE= 1.093673751348D+02 Symmetry A" KE= 3.710590810002D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.618291 29.192555 2 O -11.361721 16.028230 3 O -1.460307 2.775426 4 O -0.856793 1.831446 5 O -0.708564 2.011660 6 O -0.645822 1.855295 7 O -0.582421 2.019786 8 O -0.381909 1.649170 9 V 0.027584 0.064230 10 V 0.061748 0.334352 11 V 0.076067 0.111230 12 V 0.080816 0.124086 13 V 0.128951 0.250082 14 V 0.132546 0.944350 15 V 0.176964 0.204368 16 V 0.192741 0.292805 17 V 0.205458 0.403114 18 V 0.235015 0.434860 19 V 0.259584 0.444767 20 V 0.265552 0.371946 21 V 0.313227 0.389883 22 V 0.331342 0.415818 23 V 0.345990 0.538195 24 V 0.381391 0.683399 25 V 0.413475 0.594723 26 V 0.421581 0.572531 27 V 0.441351 0.719171 28 V 0.519935 0.989709 29 V 0.529808 1.013465 30 V 0.588578 1.008254 31 V 0.643566 1.165913 32 V 0.726977 1.513271 33 V 0.760477 0.861989 34 V 0.774748 0.910570 35 V 0.828970 1.151407 36 V 0.838664 1.170778 37 V 0.865372 1.262731 38 V 0.873760 1.061813 39 V 0.922183 1.336719 40 V 0.958334 1.076767 41 V 0.965826 1.043389 42 V 1.005179 1.599155 43 V 1.025009 1.851679 44 V 1.040197 1.255447 45 V 1.077218 1.793389 46 V 1.094135 1.537750 47 V 1.188781 1.486092 48 V 1.206462 1.794999 49 V 1.254283 1.854798 50 V 1.288477 1.672245 51 V 1.308905 1.440745 52 V 1.339635 1.694672 53 V 1.406707 2.039850 54 V 1.408939 1.810555 55 V 1.491333 1.925665 56 V 1.508893 1.983324 57 V 1.568194 2.491606 58 V 1.664602 2.314652 59 V 1.843251 2.324867 60 V 1.930312 2.403242 61 V 1.990399 3.215833 62 V 2.198268 2.391335 63 V 2.217306 2.481076 64 V 2.280669 2.768626 65 V 2.283382 2.877236 66 V 2.423525 2.937233 67 V 2.424675 3.236525 68 V 2.471793 3.040400 69 V 2.542466 3.586583 70 V 2.646730 3.738478 71 V 2.681488 3.012835 72 V 2.688141 4.088610 73 V 2.758301 3.593200 74 V 2.840528 3.743833 75 V 3.003533 4.192326 76 V 3.022773 4.810819 77 V 3.241146 4.145062 78 V 3.252328 5.009616 79 V 3.362966 4.347033 80 V 3.428498 3.959893 81 V 3.476285 4.743211 82 V 3.504066 4.365214 83 V 3.525350 4.361056 84 V 3.640702 4.713644 85 V 3.730740 4.499233 86 V 3.864663 4.690717 87 V 3.978302 6.308925 88 V 4.031391 6.054795 89 V 4.099770 5.138381 90 V 4.154002 6.740701 91 V 4.214958 5.292789 92 V 4.565863 6.891348 93 V 4.584798 5.181082 94 V 4.787782 6.664529 95 V 4.963274 6.525232 96 V 5.045641 5.688977 97 V 5.166656 8.319162 98 V 5.312431 8.494799 99 V 5.417245 6.953827 100 V 5.609312 7.423042 101 V 6.237163 8.695138 102 V 6.535756 7.502912 103 V 6.535992 7.493492 104 V 6.828307 7.833389 105 V 6.856841 7.937606 106 V 7.081891 8.320964 107 V 7.111283 9.689333 108 V 7.131553 9.733544 109 V 7.257764 9.203458 110 V 7.322926 9.117420 111 V 7.489343 10.088340 112 V 7.611589 10.228719 113 V 7.651773 10.992571 114 V 14.426370 34.131371 115 V 14.928656 38.934597 Total kinetic energy from orbitals= 1.147271359612D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.37807 425.02579 151.65976 141.77334 2 O(17) 0.02598 -15.74941 -5.61978 -5.25344 3 H(1) 0.05223 233.45995 83.30431 77.87386 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.488595 -0.118412 -0.370182 2 Atom 0.767369 -0.306948 -0.460422 3 Atom 0.026133 0.008950 -0.035083 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.448987 0.000000 0.000000 2 Atom 0.337280 0.000000 0.000000 3 Atom -0.035549 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3702 -49.675 -17.725 -16.570 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3569 -47.886 -17.087 -15.973 -0.4690 0.8832 0.0000 Bcc 0.7270 97.561 34.812 32.543 0.8832 0.4690 0.0000 Baa -0.4604 33.316 11.888 11.113 0.0000 0.0000 1.0000 2 O(17) Bbb -0.4041 29.237 10.433 9.753 -0.2767 0.9610 0.0000 Bcc 0.8645 -62.553 -22.321 -20.865 0.9610 0.2767 0.0000 Baa -0.0351 -18.718 -6.679 -6.244 0.0000 0.0000 1.0000 3 H(1) Bbb -0.0190 -10.154 -3.623 -3.387 0.6185 0.7858 0.0000 Bcc 0.0541 28.872 10.302 9.631 0.7858 -0.6185 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 27.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1O1(2)\LOOS\05-Apr -2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17 621067\H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2 -A'\HF=-113.2887169\MP2=-113.6700307\MP3=-113.6670391\PUHF=-113.288716 9\PMP2-0=-113.6700307\MP4SDQ=-113.6763265\CCSD=-113.6743553\CCSD(T)=-1 13.6924358\RMSD=3.925e-09\PG=CS [SG(C1H1O1)]\\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 2 hours 29 minutes 40.5 seconds. File lengths (MBytes): RWF= 407 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 07:32:05 2019.