Entering Gaussian System, Link 0=g09 Input=H3COH.inp Output=H3COH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105530.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105531. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=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 Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 AB H 1 AH3 2 H3AB H 2 BH9 1 H9BA 3 180. 0 X 1 1. 2 BAH12 3 180. 0 H 1 AH1 5 H1AH2 2 90. 0 H 1 AH1 5 H1AH2 2 -90. 0 Variables: AB 1.41527 AH1 1.10037 AH3 1.09348 BH9 0.96129 H1AH2 54.13726 BAH12 131.3151 H3AB 106.94071 H9BA 107.85114 NAtoms= 6 NQM= 6 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 5 6 IAtWgt= 12 16 1 1 1 1 AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:56:44 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 1.415268 3 1 0 1.046033 0.000000 -0.318621 4 1 0 -0.915011 0.000000 1.709947 5 1 0 -0.484190 -0.891768 -0.425597 6 1 0 -0.484190 0.891768 -0.425597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415268 0.000000 3 H 1.093482 2.024983 0.000000 4 H 1.939372 0.961292 2.821486 0.000000 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046520 0.659015 0.000000 2 8 0 -0.046520 -0.756253 0.000000 3 1 0 -1.092552 0.977636 0.000000 4 1 0 0.868491 -1.050932 0.000000 5 1 0 0.437670 1.084612 0.891768 6 1 0 0.437670 1.084612 -0.891768 --------------------------------------------------------------------- Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 Leave Link 202 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000 0.3320000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052 0.1410000000D+00 0.1000000000D+01 Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052 0.2974000000D-01 0.1000000000D+01 Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052 0.1410000000D+00 0.1000000000D+01 There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3119179814 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 0.9 (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= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27 Leave Link 302 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -115.223806191480 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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 1-A'. Leave Link 401 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 4.4 (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=8882448. IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415834111 LenX= 13415834111 LenY= 13415826274 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -114.958933228830 DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -114.958933228830 IErMin= 1 ErrMin= 2.73D-02 ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.463 Goal= None Shift= 0.000 GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02 Cycle 2 Pass 1 IDiag 1: E= -115.039575694285 Delta-E= -0.080642465456 Rises=F Damp=F DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.039575694285 IErMin= 2 ErrMin= 2.33D-02 ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01 IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 Coeff-Com: 0.275D+00 0.725D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.211D+00 0.789D+00 Gap= 0.510 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02 Cycle 3 Pass 1 IDiag 1: E= -115.059773349079 Delta-E= -0.020197654794 Rises=F Damp=F DIIS: error= 4.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03 ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 Coeff-Com: -0.110D-01 0.188D+00 0.823D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D-01 0.180D+00 0.830D+00 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02 Cycle 4 Pass 1 IDiag 1: E= -115.061295661445 Delta-E= -0.001522312366 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.061295661445 IErMin= 4 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03 Cycle 5 Pass 1 IDiag 1: E= -115.061368817019 Delta-E= -0.000073155574 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.061368817019 IErMin= 5 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04 Cycle 6 Pass 1 IDiag 1: E= -115.061375716975 Delta-E= -0.000006899956 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.061375716975 IErMin= 6 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04 Cycle 7 Pass 1 IDiag 1: E= -115.061376122757 Delta-E= -0.000000405781 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.061376122757 IErMin= 7 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 Coeff-Com: 0.140D+01 Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 Coeff: 0.140D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05 Cycle 8 Pass 1 IDiag 1: E= -115.061376144759 Delta-E= -0.000000022003 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.061376144759 IErMin= 8 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 Coeff-Com: -0.475D+00 0.137D+01 Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 Coeff: -0.475D+00 0.137D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05 Cycle 9 Pass 1 IDiag 1: E= -115.061376145290 Delta-E= -0.000000000530 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.061376145290 IErMin= 9 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 Coeff-Com: 0.439D-01-0.230D+00 0.119D+01 Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 Coeff: 0.439D-01-0.230D+00 0.119D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.30D-10 OVMax= 1.59D-06 Cycle 10 Pass 1 IDiag 1: E= -115.061376145302 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08 ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.22D-11 OVMax= 4.46D-07 Cycle 11 Pass 1 IDiag 1: E= -115.061376145302 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.061376145302 IErMin=11 ErrMin= 1.21D-08 ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-5.68D-14 OVMax= 9.79D-08 SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:56:46 2019, MaxMem= 13421772800 cpu: 15.3 (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 ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.10D-04 Largest core mixing into a valence orbital is 3.56D-05 Largest valence mixing into a core orbital is 1.10D-04 Largest core mixing into a valence orbital is 3.56D-05 Range of M.O.s used for correlation: 3 82 NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.12707985D+02 **** Warning!!: The largest beta MO coefficient is 0.12707985D+02 Singles contribution to E2= -0.7621657461D-15 Leave Link 801 at Thu Apr 4 18:56:46 2019, MaxMem= 13421772800 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13421449693 LASXX= 845490 LTotXX= 845490 LenRXX= 1733223 LTotAB= 887733 MaxLAS= 1764000 LenRXY= 0 NonZer= 2578713 LenScr= 4325376 LnRSAI= 1764000 LnScr1= 3276800 LExtra= 0 Total= 11099399 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 13421449693 LASXX= 845490 LTotXX= 845490 LenRXX= 1584998 LTotAB= 739508 MaxLAS= 1764000 LenRXY= 0 NonZer= 2430488 LenScr= 4325376 LnRSAI= 1764000 LnScr1= 3276800 LExtra= 0 Total= 10951174 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1293793227D-01 E2= -0.4300458188D-01 alpha-beta T2 = 0.8055750302D-01 E2= -0.2742463260D+00 beta-beta T2 = 0.1293793227D-01 E2= -0.4300458188D-01 ANorm= 0.1051871365D+01 E2 = -0.3602554897D+00 EUMP2 = -0.11542163163502D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542163164D+03 Leave Link 804 at Thu Apr 4 18:56:47 2019, MaxMem= 13421772800 cpu: 16.1 (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=8840292. 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= 3403 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.23582423D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.6635369D-02 conv= 1.00D-05. RLE energy= -0.3547420113 E3= -0.17983253D-01 EROMP3= -0.11543961489D+03 E4(SDQ)= -0.55519378D-02 ROMP4(SDQ)= -0.11544516683D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.35465632 E(Corr)= -115.41603246 NORM(A)= 0.10500870D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.4549593D-01 conv= 1.00D-05. RLE energy= -0.3575644925 DE(Corr)= -0.37213896 E(CORR)= -115.43351510 Delta=-1.75D-02 NORM(A)= 0.10508752D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8664498D-01 conv= 1.00D-05. RLE energy= -0.3708664832 DE(Corr)= -0.37359049 E(CORR)= -115.43496663 Delta=-1.45D-03 NORM(A)= 0.10559216D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0474780D-01 conv= 1.00D-05. RLE energy= -0.3931194639 DE(Corr)= -0.37829987 E(CORR)= -115.43967601 Delta=-4.71D-03 NORM(A)= 0.10683799D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5096095D-01 conv= 1.00D-05. RLE energy= -0.3833924473 DE(Corr)= -0.38740757 E(CORR)= -115.44878371 Delta=-9.11D-03 NORM(A)= 0.10625424D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.7207569D-03 conv= 1.00D-05. RLE energy= -0.3836200139 DE(Corr)= -0.38350496 E(CORR)= -115.44488111 Delta= 3.90D-03 NORM(A)= 0.10627085D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1109262D-03 conv= 1.00D-05. RLE energy= -0.3836166353 DE(Corr)= -0.38361682 E(CORR)= -115.44499296 Delta=-1.12D-04 NORM(A)= 0.10627130D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.4407348D-04 conv= 1.00D-05. RLE energy= -0.3836163648 DE(Corr)= -0.38361836 E(CORR)= -115.44499451 Delta=-1.55D-06 NORM(A)= 0.10627124D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7471621D-04 conv= 1.00D-05. RLE energy= -0.3836164980 DE(Corr)= -0.38361572 E(CORR)= -115.44499186 Delta= 2.64D-06 NORM(A)= 0.10627137D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.2976458D-05 conv= 1.00D-05. RLE energy= -0.3836159292 DE(Corr)= -0.38361661 E(CORR)= -115.44499275 Delta=-8.91D-07 NORM(A)= 0.10627133D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.7768833D-05 conv= 1.00D-05. RLE energy= -0.3836163399 DE(Corr)= -0.38361624 E(CORR)= -115.44499238 Delta= 3.71D-07 NORM(A)= 0.10627135D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.2472727D-06 conv= 1.00D-05. RLE energy= -0.3836162782 DE(Corr)= -0.38361629 E(CORR)= -115.44499243 Delta=-4.86D-08 NORM(A)= 0.10627135D+01 CI/CC converged in 12 iterations to DelEn=-4.86D-08 Conv= 1.00D-07 ErrA1= 9.25D-06 Conv= 1.00D-05 Largest amplitude= 1.75D-02 Time for triples= 3416.91 seconds. T4(CCSD)= -0.11050291D-01 T5(CCSD)= 0.59009878D-03 CCSD(T)= -0.11545545262D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:59:46 2019, MaxMem= 13421772800 cpu: 4148.1 (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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530 Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204 Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844 Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973 Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663 Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202 Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035 Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365 Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410 Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294 Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231 Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464 Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790 Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570 Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 1 1 C 1S -0.00003 0.99761 -0.06695 -0.16997 -0.02246 2 2S 0.00016 0.02025 0.12805 0.35710 0.04332 3 3S 0.00521 -0.02383 -0.03872 0.12712 -0.01201 4 4S 0.00160 -0.00710 -0.00850 0.00871 -0.00266 5 5PX 0.00001 0.00009 0.00437 -0.01660 0.18801 6 5PY -0.00058 -0.00117 -0.09515 0.05586 0.19891 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00068 0.00037 0.01633 0.00163 0.03115 9 6PY -0.00551 -0.00415 0.04180 0.02266 0.03928 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00038 -0.00007 -0.00008 0.00969 -0.00653 12 7PY -0.00096 -0.00062 0.00862 -0.00310 -0.00746 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00005 -0.00013 -0.01459 0.00066 0.01995 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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0.00400 0.00400 0.00000 47 3 H 1S 0.77055 0.38527 0.38527 0.00000 48 2S 0.38057 0.19029 0.19029 0.00000 49 3S 0.00622 0.00311 0.00311 0.00000 50 4PX 0.01968 0.00984 0.00984 0.00000 51 4PY 0.00405 0.00203 0.00203 0.00000 52 4PZ 0.00535 0.00267 0.00267 0.00000 53 5PX -0.00463 -0.00231 -0.00231 0.00000 54 5PY 0.00184 0.00092 0.00092 0.00000 55 5PZ -0.01320 -0.00660 -0.00660 0.00000 56 4 H 1S 0.73564 0.36782 0.36782 0.00000 57 2S 0.04240 0.02120 0.02120 0.00000 58 3S -0.00354 -0.00177 -0.00177 0.00000 59 4PX 0.04472 0.02236 0.02236 0.00000 60 4PY 0.01487 0.00744 0.00744 0.00000 61 4PZ 0.01847 0.00923 0.00923 0.00000 62 5PX 0.00827 0.00414 0.00414 0.00000 63 5PY -0.00415 -0.00208 -0.00208 0.00000 64 5PZ 0.01180 0.00590 0.00590 0.00000 65 5 H 1S 0.77007 0.38504 0.38504 0.00000 66 2S 0.32822 0.16411 0.16411 0.00000 67 3S 0.00263 0.00132 0.00132 0.00000 68 4PX 0.00813 0.00406 0.00406 0.00000 69 4PY 0.00577 0.00288 0.00288 0.00000 70 4PZ 0.01539 0.00770 0.00770 0.00000 71 5PX -0.02024 -0.01012 -0.01012 0.00000 72 5PY 0.00854 0.00427 0.00427 0.00000 73 5PZ -0.00997 -0.00499 -0.00499 0.00000 74 6 H 1S 0.77007 0.38504 0.38504 0.00000 75 2S 0.32822 0.16411 0.16411 0.00000 76 3S 0.00263 0.00132 0.00132 0.00000 77 4PX 0.00813 0.00406 0.00406 0.00000 78 4PY 0.00577 0.00288 0.00288 0.00000 79 4PZ 0.01539 0.00770 0.00770 0.00000 80 5PX -0.02024 -0.01012 -0.01012 0.00000 81 5PY 0.00854 0.00427 0.00427 0.00000 82 5PZ -0.00997 -0.00499 -0.00499 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.901262 0.096986 0.420747 -0.033300 0.378356 0.378356 2 O 0.096986 8.314024 -0.106058 0.310466 -0.006914 -0.006914 3 H 0.420747 -0.106058 1.074238 0.031743 -0.125119 -0.125119 4 H -0.033300 0.310466 0.031743 0.594340 -0.017383 -0.017383 5 H 0.378356 -0.006914 -0.125119 -0.017383 0.962060 -0.082456 6 H 0.378356 -0.006914 -0.125119 -0.017383 -0.082456 0.962060 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.857593 0.000000 2 O -0.601590 0.000000 3 H -0.170433 0.000000 4 H 0.131518 0.000000 5 H -0.108544 0.000000 6 H -0.108544 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.470072 0.000000 2 O -0.470072 0.000000 Electronic spatial extent (au): = 84.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7190 YY= -13.5011 ZZ= -13.8156 XY= -2.1498 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2929 YY= -0.4892 ZZ= -0.8037 XY= -2.1498 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153 XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004 XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552 N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02 Symmetry A' KE= 1.083782728428D+02 Symmetry A" KE= 6.483502710080D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.570145 29.199710 2 O -11.281092 16.030357 3 O -1.363780 2.564537 4 O -0.925246 1.506454 5 O -0.693370 1.614419 6 O -0.618432 1.300091 7 O -0.594627 1.653033 8 O -0.503119 1.620626 9 O -0.449923 1.941660 10 V 0.034485 0.087644 11 V 0.051599 0.095604 12 V 0.058318 0.079624 13 V 0.065728 0.089736 14 V 0.115302 0.168854 15 V 0.140152 0.212078 16 V 0.153179 0.191237 17 V 0.171664 0.334846 18 V 0.208201 0.376452 19 V 0.222038 0.398697 20 V 0.244181 0.372540 21 V 0.281095 0.553354 22 V 0.281583 0.610248 23 V 0.326125 0.638338 24 V 0.338440 0.761722 25 V 0.383857 0.565891 26 V 0.392383 0.542220 27 V 0.419902 0.648046 28 V 0.436867 0.666897 29 V 0.439733 0.564574 30 V 0.463378 1.074943 31 V 0.471882 0.582831 32 V 0.518246 0.558286 33 V 0.553073 1.037611 34 V 0.576627 0.808089 35 V 0.609596 1.092160 36 V 0.627019 0.974463 37 V 0.634346 1.013218 38 V 0.655309 0.977084 39 V 0.662021 0.788636 40 V 0.682246 1.105410 41 V 0.730332 1.409130 42 V 0.744766 1.022446 43 V 0.756324 1.166461 44 V 0.910353 1.606310 45 V 0.963797 1.738576 46 V 1.000776 1.560290 47 V 1.043842 2.161508 48 V 1.111538 1.932507 49 V 1.193654 1.758656 50 V 1.231694 1.668908 51 V 1.231811 1.695262 52 V 1.371701 2.442532 53 V 1.428672 2.297759 54 V 1.524100 2.815426 55 V 1.613398 2.480677 56 V 1.715380 2.190601 57 V 1.765647 2.909009 58 V 1.777012 3.513199 59 V 1.792942 2.628921 60 V 1.880139 2.245080 61 V 1.897932 2.714921 62 V 2.085133 2.860643 63 V 2.104715 2.590239 64 V 2.112309 2.764425 65 V 2.181206 2.750433 66 V 2.236844 3.039329 67 V 2.257024 2.952836 68 V 2.313889 2.880899 69 V 2.404641 3.048132 70 V 2.530951 4.503641 71 V 2.618715 3.081735 72 V 2.697990 3.776055 73 V 2.772235 3.838254 74 V 2.887898 4.262025 75 V 2.894669 4.347136 76 V 3.049367 4.603048 77 V 3.152431 5.003647 78 V 3.736376 4.947714 79 V 3.755698 4.998220 80 V 3.790982 5.038175 81 V 3.892141 5.265127 82 V 4.279625 5.764492 Total kinetic energy from orbitals= 1.148617755528D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 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 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 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 5 Atom 0.000000 0.000000 0.000000 6 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 5 Atom 0.000000 0.000000 0.000000 6 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 C(13) 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 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 6 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 Thu Apr 4 18:59:46 2019, MaxMem= 13421772800 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4O1\LOOS\04-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526 798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180., 0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\ H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State= 1-A'\HF=-115.0613761\MP2=-115.4216316\MP3=-115.4396149\PUHF=-115.06137 61\PMP2-0=-115.4216316\MP4SDQ=-115.4451668\CCSD=-115.4449924\CCSD(T)=- 115.4554526\RMSD=4.154e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 1 hours 10 minutes 7.1 seconds. File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:59:46 2019.