Entering Gaussian System, Link 0=g09 Input=CS.inp Output=CS.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191042.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191043. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Tue Mar 26 21:56:35 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 CS Variables: CS 1.54093 NAtoms= 2 NQM= 2 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 IAtWgt= 12 32 AtmWgt= 12.0000000 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 6.0000000 16.0000000 Leave Link 101 at Tue Mar 26 21:56:35 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 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.540932 --------------------------------------------------------------------- Stoichiometry CS Framework group C*V[C*(CS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.120678 2 16 0 0.000000 0.000000 0.420254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 Leave Link 202 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 86 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 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 0.000000000000 0.000000000000 -2.117774379459 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 0.000000000000 0.000000000000 -2.117774379459 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.117774379459 0.7610000000D+00 0.1000000000D+01 Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.794165392297 0.3741000000D+06 0.5425113228D-04 0.5605000000D+05 0.4211790315D-03 0.1276000000D+05 0.2208660086D-02 0.3615000000D+04 0.9199598750D-02 0.1183000000D+04 0.3213735190D-01 0.4288000000D+03 0.9474510879D-01 0.1678000000D+03 0.2238325198D+00 0.6947000000D+02 0.3748153925D+00 0.2984000000D+02 0.3296923919D+00 0.1272000000D+02 0.8466651172D-01 0.5244000000D+01 -0.1203631365D-02 Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.794165392297 0.3615000000D+04 -0.6417861173D-05 0.1183000000D+04 -0.1906784738D-03 0.4288000000D+03 -0.1488973130D-02 0.1678000000D+03 -0.1015373592D-01 0.6947000000D+02 -0.4321086128D-01 0.2984000000D+02 -0.1051992395D+00 0.1272000000D+02 0.3204684289D-01 0.5244000000D+01 0.5225213045D+00 0.2219000000D+01 0.5465588535D+00 Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.794165392297 0.1183000000D+04 0.4301058736D-05 0.1678000000D+03 0.2119665796D-03 0.6947000000D+02 0.8527390273D-03 0.2984000000D+02 0.4419341710D-02 0.1272000000D+02 -0.1086181378D-02 0.5244000000D+01 -0.7362011711D-01 0.2219000000D+01 -0.3499851706D+00 0.3490000000D+00 0.1160022394D+01 Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.794165392297 0.7767000000D+00 0.1000000000D+01 Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.794165392297 0.1322000000D+00 0.1000000000D+01 Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.794165392297 0.5744000000D+03 0.2495012134D-02 0.1358000000D+03 0.1985550782D-01 0.4319000000D+02 0.9117959218D-01 0.1587000000D+02 0.2622309055D+00 0.6208000000D+01 0.4468316811D+00 0.2483000000D+01 0.3655010168D+00 Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.794165392297 0.1358000000D+03 -0.7091748681D-05 0.4319000000D+02 -0.1065836619D-02 0.1587000000D+02 -0.5910788532D-02 0.6208000000D+01 -0.2268816359D-01 0.2483000000D+01 -0.1079400613D-01 0.3229000000D+00 0.1005933734D+01 Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.794165392297 0.8688000000D+00 0.1000000000D+01 Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.794165392297 0.1098000000D+00 0.1000000000D+01 Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.794165392297 0.2690000000D+00 0.1000000000D+01 Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.794165392297 0.8190000000D+00 0.1000000000D+01 Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.794165392297 0.5570000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 32.9677148309 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= 2 NActive= 2 NUniq= 2 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 Tue Mar 26 21:56:36 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. NBasis= 64 RedAO= T EigKep= 3.60D-03 NBF= 28 6 15 15 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 Leave Link 302 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 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= -434.971076498169 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Mar 26 21:56:37 2019, MaxMem= 33554432 cpu: 0.1 (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=4195482. IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 LenX= 32390381 LenY= 32384464 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -435.212483832544 DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -435.212483832544 IErMin= 1 ErrMin= 5.05D-02 ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 2.29D-01 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.451 Goal= None Shift= 0.000 GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.00D-03 MaxDP=1.02D-01 OVMax= 2.47D-01 Cycle 2 Pass 1 IDiag 1: E= -435.265015384843 Delta-E= -0.052531552299 Rises=F Damp=F DIIS: error= 4.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -435.265015384843 IErMin= 2 ErrMin= 4.70D-02 ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-02 BMatP= 2.29D-01 IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01 Coeff-Com: 0.333D+00 0.667D+00 Coeff-En: 0.353D+00 0.647D+00 Coeff: 0.342D+00 0.658D+00 Gap= 0.504 Goal= None Shift= 0.000 RMSDP=4.01D-03 MaxDP=1.16D-01 DE=-5.25D-02 OVMax= 1.27D-01 Cycle 3 Pass 1 IDiag 1: E= -435.346045938301 Delta-E= -0.081030553459 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -435.346045938301 IErMin= 3 ErrMin= 1.31D-02 ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 7.82D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: -0.380D-01 0.151D+00 0.887D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.330D-01 0.131D+00 0.902D+00 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=8.05D-04 MaxDP=1.37D-02 DE=-8.10D-02 OVMax= 4.12D-02 Cycle 4 Pass 1 IDiag 1: E= -435.351874505275 Delta-E= -0.005828566974 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -435.351874505275 IErMin= 4 ErrMin= 3.53D-03 ErrMax= 3.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 4.26D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.686D-02-0.103D+00-0.179D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.662D-02-0.995D-01-0.173D+00 0.127D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=1.31D-02 DE=-5.83D-03 OVMax= 1.15D-02 Cycle 5 Pass 1 IDiag 1: E= -435.352346216135 Delta-E= -0.000471710860 Rises=F Damp=F DIIS: error= 8.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -435.352346216135 IErMin= 5 ErrMin= 8.89D-04 ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 Coeff-Com: 0.866D-04 0.114D-01-0.219D-02-0.363D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.859D-04 0.113D-01-0.217D-02-0.360D+00 0.135D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=2.66D-03 DE=-4.72D-04 OVMax= 3.88D-03 Cycle 6 Pass 1 IDiag 1: E= -435.352382889400 Delta-E= -0.000036673264 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -435.352382889400 IErMin= 6 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.451D-03 0.868D-02 0.172D-01-0.107D+00-0.445D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D-03 0.867D-02 0.172D-01-0.107D+00-0.444D-01 0.113D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=3.96D-04 DE=-3.67D-05 OVMax= 1.01D-03 Cycle 7 Pass 1 IDiag 1: E= -435.352385645951 Delta-E= -0.000002756552 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -435.352385645951 IErMin= 7 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00 Coeff-Com: 0.132D+01 Coeff: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00 Coeff: 0.132D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.05D-04 DE=-2.76D-06 OVMax= 3.24D-04 Cycle 8 Pass 1 IDiag 1: E= -435.352385865945 Delta-E= -0.000000219993 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -435.352385865945 IErMin= 8 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01 Coeff-Com: -0.257D-01 0.105D+01 Coeff: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01 Coeff: -0.257D-01 0.105D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.35D-05 DE=-2.20D-07 OVMax= 2.90D-05 Cycle 9 Pass 1 IDiag 1: E= -435.352385867950 Delta-E= -0.000000002005 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -435.352385867950 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 9.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01 Coeff-Com: -0.372D-01-0.116D+00 0.114D+01 Coeff: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01 Coeff: -0.372D-01-0.116D+00 0.114D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=4.14D-06 DE=-2.01D-09 OVMax= 5.30D-06 Cycle 10 Pass 1 IDiag 1: E= -435.352385868015 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -435.352385868015 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02 Coeff-Com: 0.573D-02 0.121D-01-0.204D+00 0.119D+01 Coeff: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02 Coeff: 0.573D-02 0.121D-01-0.204D+00 0.119D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.56D-07 DE=-6.54D-11 OVMax= 3.92D-07 Cycle 11 Pass 1 IDiag 1: E= -435.352385868014 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -435.352385868015 IErMin=11 ErrMin= 1.52D-08 ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 3.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03 Coeff-Com: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01 Coeff: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03 Coeff: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=4.12D-08 DE= 9.09D-13 OVMax= 8.14D-08 SCF Done: E(ROHF) = -435.352385868 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.352786371745D+02 PE=-1.100718821154D+03 EE= 1.971200832809D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 21:56:40 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 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 4.79D-04 Largest core mixing into a valence orbital is 1.25D-04 Largest valence mixing into a core orbital is 4.79D-04 Largest core mixing into a valence orbital is 1.25D-04 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 11 NBE= 11 NFC= 6 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Singles contribution to E2= -0.5138404312D-15 Leave Link 801 at Tue Mar 26 21:56:41 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33237683 LASXX= 116060 LTotXX= 116060 LenRXX= 116060 LTotAB= 124767 MaxLAS= 804750 LenRXY= 804750 NonZer= 854340 LenScr= 1769472 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2690282 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 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. ModeAB= 2 MOrb= 5 LenV= 33237683 LASXX= 116060 LTotXX= 116060 LenRXX= 804750 LTotAB= 103811 MaxLAS= 804750 LenRXY= 103811 NonZer= 854340 LenScr= 1769472 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2678033 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1856710370D-01 E2= -0.3735236981D-01 alpha-beta T2 = 0.1042884431D+00 E2= -0.2284645265D+00 beta-beta T2 = 0.1856710370D-01 E2= -0.3735236981D-01 ANorm= 0.1068373835D+01 E2 = -0.3031692661D+00 EUMP2 = -0.43565555513413D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43535238587D+03 E(PMP2)= -0.43565555513D+03 Leave Link 804 at Tue Mar 26 21:56:43 2019, MaxMem= 33554432 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=4112034. 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= 2080 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.23932018D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1037631D-01 conv= 1.00D-05. RLE energy= -0.2917999517 E3= -0.12119724D-01 EROMP3= -0.43566767486D+03 E4(SDQ)= -0.57887290D-02 ROMP4(SDQ)= -0.43567346359D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.29135697 E(Corr)= -435.64374284 NORM(A)= 0.10624083D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.1798065D-01 conv= 1.00D-05. RLE energy= -0.2957756631 DE(Corr)= -0.30316987 E(CORR)= -435.65555574 Delta=-1.18D-02 NORM(A)= 0.10640739D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.8997616D-01 conv= 1.00D-05. RLE energy= -0.3061070251 DE(Corr)= -0.30796185 E(CORR)= -435.66034772 Delta=-4.79D-03 NORM(A)= 0.10701391D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0566377D-01 conv= 1.00D-05. RLE energy= -0.3165109309 DE(Corr)= -0.31084788 E(CORR)= -435.66323375 Delta=-2.89D-03 NORM(A)= 0.10805328D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.8052164D-02 conv= 1.00D-05. RLE energy= -0.3195541010 DE(Corr)= -0.31757799 E(CORR)= -435.66996386 Delta=-6.73D-03 NORM(A)= 0.10845528D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2528514D-02 conv= 1.00D-05. RLE energy= -0.3190420121 DE(Corr)= -0.31933640 E(CORR)= -435.67172227 Delta=-1.76D-03 NORM(A)= 0.10841861D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0330634D-03 conv= 1.00D-05. RLE energy= -0.3190125142 DE(Corr)= -0.31899710 E(CORR)= -435.67138297 Delta= 3.39D-04 NORM(A)= 0.10842423D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.9654426D-04 conv= 1.00D-05. RLE energy= -0.3190190769 DE(Corr)= -0.31902326 E(CORR)= -435.67140913 Delta=-2.62D-05 NORM(A)= 0.10842424D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.4385539D-04 conv= 1.00D-05. RLE energy= -0.3190171745 DE(Corr)= -0.31901550 E(CORR)= -435.67140136 Delta= 7.76D-06 NORM(A)= 0.10842418D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.9676568D-05 conv= 1.00D-05. RLE energy= -0.3190167697 DE(Corr)= -0.31901680 E(CORR)= -435.67140266 Delta=-1.30D-06 NORM(A)= 0.10842412D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.6712817D-05 conv= 1.00D-05. RLE energy= -0.3190170038 DE(Corr)= -0.31901664 E(CORR)= -435.67140251 Delta= 1.59D-07 NORM(A)= 0.10842422D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.9751057D-06 conv= 1.00D-05. RLE energy= -0.3190170137 DE(Corr)= -0.31901700 E(CORR)= -435.67140286 Delta=-3.59D-07 NORM(A)= 0.10842423D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2922922D-06 conv= 1.00D-05. RLE energy= -0.3190170052 DE(Corr)= -0.31901697 E(CORR)= -435.67140284 Delta= 2.34D-08 NORM(A)= 0.10842424D+01 CI/CC converged in 13 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 Largest amplitude= 9.25D-02 Time for triples= 98.89 seconds. T4(CCSD)= -0.22983351D-01 T5(CCSD)= 0.16951333D-02 CCSD(T)= -0.43569269106D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 22:33:01 2019, MaxMem= 33554432 cpu: 106.1 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535 Alpha occ. eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076 Alpha occ. eigenvalues -- -0.46076 Alpha virt. eigenvalues -- 0.06025 0.06025 0.20887 0.35407 0.39057 Alpha virt. eigenvalues -- 0.39057 0.43812 0.49637 0.49637 0.51210 Alpha virt. eigenvalues -- 0.51210 0.55563 0.64102 0.64102 0.76706 Alpha virt. eigenvalues -- 0.91491 0.91491 1.12004 1.21360 1.21360 Alpha virt. eigenvalues -- 1.31555 1.78414 1.78414 1.79187 1.79187 Alpha virt. eigenvalues -- 1.89227 1.89227 1.93714 1.95795 1.95795 Alpha virt. eigenvalues -- 2.07582 2.16674 2.16674 2.24305 2.24305 Alpha virt. eigenvalues -- 2.54484 2.54484 2.76192 2.79274 2.95439 Alpha virt. eigenvalues -- 2.95439 3.17011 3.17011 3.33110 3.33110 Alpha virt. eigenvalues -- 3.46379 3.46379 3.62479 3.78937 3.87651 Alpha virt. eigenvalues -- 3.87651 4.19253 7.77365 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535 1 1 C 1S -0.00001 0.97935 -0.00040 0.00056 0.00000 2 2S -0.00007 -0.00953 0.00063 -0.00140 0.00000 3 3S 0.00001 0.04001 0.00000 -0.00033 0.00000 4 4S 0.00003 0.00041 -0.00181 -0.00384 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004 7 5PZ 0.00000 0.00286 0.00025 -0.00049 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00053 10 6PZ -0.00005 -0.00303 0.00032 -0.00198 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00021 13 7PZ 0.00001 -0.00039 -0.00070 -0.00202 0.00000 14 8D 0 0.00000 0.00059 0.00007 -0.00006 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00001 -0.00102 0.00004 -0.00068 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00050 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00001 -0.00018 0.00000 0.00011 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 S 1S 0.99924 0.00002 -0.27687 0.00002 0.00000 32 2S 0.00325 0.00068 0.98591 0.00012 0.00000 33 3S 0.00033 0.00205 -0.00872 -0.00096 0.00000 34 4S -0.00069 -0.00057 0.06995 -0.00072 0.00000 35 5S -0.00010 0.00151 0.00424 0.00484 0.00000 36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 6PY 0.00000 0.00000 0.00000 0.00000 0.97100 38 6PZ -0.00004 -0.00001 0.00061 0.97073 0.00000 39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00605 41 7PZ -0.00008 -0.00265 -0.00017 -0.00712 0.00000 42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PY 0.00000 0.00000 0.00000 0.00000 0.06223 44 8PZ 0.00005 -0.00010 -0.00023 0.06267 0.00000 45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PY 0.00000 0.00000 0.00000 0.00000 0.00190 47 9PZ 0.00002 -0.00047 -0.00095 -0.00018 0.00000 48 10D 0 0.00003 0.00097 0.00030 0.00134 0.00000 49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00028 51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D 0 0.00000 0.00036 0.00009 -0.00035 0.00000 54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024 56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 12F 0 -0.00001 0.00001 -0.00016 0.00004 0.00000 59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00008 61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076 1 1 C 1S 0.00000 -0.12379 0.13748 -0.08709 0.00000 2 2S 0.00000 0.29269 -0.36605 0.23743 0.00000 3 3S 0.00000 0.06795 -0.09110 0.06419 0.00000 4 4S 0.00000 0.09107 -0.21729 0.37790 0.00000 5 5PX -0.00004 0.00000 0.00000 0.00000 0.14412 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.09840 0.00107 -0.26652 0.00000 8 6PX 0.00053 0.00000 0.00000 0.00000 0.20470 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.12190 0.00574 -0.32665 0.00000 11 7PX -0.00021 0.00000 0.00000 0.00000 0.11753 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.01663 0.01818 -0.17277 0.00000 14 8D 0 0.00000 0.01768 -0.00485 -0.01783 0.00000 15 8D+1 0.00004 0.00000 0.00000 0.00000 0.01765 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 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0.00282 0.00141 0.00141 0.00000 61 12F+2 0.00000 0.00000 0.00000 0.00000 62 12F-2 0.00000 0.00000 0.00000 0.00000 63 12F+3 0.00000 0.00000 0.00000 0.00000 64 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.426987 0.649956 2 S 0.649956 15.273101 Atomic-Atomic Spin Densities. 1 2 1 C 0.000000 0.000000 2 S 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.076943 0.000000 2 S 0.076943 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 -0.076943 0.000000 2 S 0.076943 0.000000 Electronic spatial extent (au): = 79.6964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5256 Tot= 1.5256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5288 YY= -18.5288 ZZ= -20.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6135 YY= 0.6135 ZZ= -1.2269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.4723 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3452 YYYY= -23.3452 ZZZZ= -95.8663 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7817 XXZZ= -17.3378 YYZZ= -17.3378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.296771483090D+01 E-N=-1.100718820974D+03 KE= 4.352786371745D+02 Symmetry A1 KE= 3.589085787725D+02 Symmetry A2 KE=-8.090074793507D-51 Symmetry B1 KE= 3.818502920100D+01 Symmetry B2 KE= 3.818502920100D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.999399 121.177943 2 O -11.356184 16.043274 3 O -9.006320 18.706576 4 O -6.686336 17.581909 5 O -6.685346 17.589354 6 O -6.685346 17.589354 7 O -1.098036 2.174145 8 O -0.691665 2.143166 9 O -0.469859 1.627276 10 O -0.460758 1.503160 11 O -0.460758 1.503160 12 V 0.060250 1.183545 13 V 0.060250 1.183545 14 V 0.208874 0.829438 15 V 0.354071 0.963766 16 V 0.390575 1.025154 17 V 0.390575 1.025154 18 V 0.438120 1.254981 19 V 0.496372 1.015068 20 V 0.496372 1.015068 21 V 0.512097 1.269348 22 V 0.512097 1.269348 23 V 0.555632 1.982114 24 V 0.641019 1.385588 25 V 0.641019 1.385588 26 V 0.767060 1.999705 27 V 0.914906 1.207476 28 V 0.914906 1.207476 29 V 1.120040 2.304670 30 V 1.213597 1.586049 31 V 1.213597 1.586049 32 V 1.315551 2.300866 33 V 1.784141 3.171052 34 V 1.784141 3.171052 35 V 1.791867 3.214370 36 V 1.791867 3.214370 37 V 1.892267 2.499132 38 V 1.892267 2.499132 39 V 1.937141 3.831657 40 V 1.957945 2.643171 41 V 1.957945 2.643171 42 V 2.075821 4.757556 43 V 2.166741 4.830410 44 V 2.166741 4.830410 45 V 2.243047 6.013939 46 V 2.243047 6.013939 47 V 2.544843 5.048064 48 V 2.544843 5.048064 49 V 2.761924 4.684453 50 V 2.792737 6.621366 51 V 2.954395 3.445926 52 V 2.954395 3.445926 53 V 3.170113 3.963018 54 V 3.170113 3.963018 55 V 3.331099 4.275233 56 V 3.331099 4.275233 57 V 3.463788 4.672090 58 V 3.463788 4.672090 59 V 3.624792 6.062666 60 V 3.789371 9.187498 61 V 3.876506 4.696541 62 V 3.876506 4.696541 63 V 4.192526 9.293467 64 V 7.773653 18.529440 Total kinetic energy from orbitals= 4.352786371745D+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 S(33) 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 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 S(33) 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 Tue Mar 26 22:33:02 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1S1\LOOS\26-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Versi on=ES64L-G09RevD.01\State=1-SG\HF=-435.3523859\MP2=-435.6555551\MP3=-4 35.6676749\PUHF=-435.3523859\PMP2-0=-435.6555551\MP4SDQ=-435.6734636\C CSD=-435.6714028\CCSD(T)=-435.6926911\RMSD=3.094e-09\PG=C*V [C*(C1S1)] \\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 1 minutes 50.2 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 22:33:02 2019.