Entering Gaussian System, Link 0=g09 Input=CN.inp Output=CN.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39865.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39866. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mon Mar 25 23:50:11 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C N 1 R Variables: R 1.16945 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 14 AtmWgt= 12.0000000 14.0030740 NucSpn= 0 2 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 NMagM= 0.0000000 0.4037610 AtZNuc= 6.0000000 7.0000000 Leave Link 101 at Mon Mar 25 23:50:11 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 7 0 0.000000 0.000000 1.169451 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] 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 -0.629705 2 7 0 0.000000 0.000000 0.539747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 Leave Link 202 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 44 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 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 0.000000000000 0.000000000000 -1.189969085987 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 0.000000000000 0.000000000000 -1.189969085987 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.189969085987 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.189969085987 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.189969085987 0.5500000000D+00 0.1000000000D+01 Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.019973502274 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.019973502274 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.019973502274 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.019973502274 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.019973502274 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.019973502274 0.8170000000D+00 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 19.0050186023 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 Mon Mar 25 23:50:11 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= 28 RedAO= T EigKep= 2.15D-02 NBF= 14 2 6 6 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 Leave Link 302 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -92.1629706944037 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Mon Mar 25 23:50:12 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=941857. IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 LenX= 33485505 LenY= 33484164 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -92.1349561435939 DIIS: error= 4.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.1349561435939 IErMin= 1 ErrMin= 4.44D-02 ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-02 BMatP= 7.88D-02 IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.448 Goal= None Shift= 0.000 GapD= 0.448 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.90D-03 MaxDP=1.24D-01 OVMax= 1.26D-01 Cycle 2 Pass 1 IDiag 1: E= -92.1437721281443 Delta-E= -0.008815984550 Rises=F Damp=F DIIS: error= 3.61D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.1437721281443 IErMin= 2 ErrMin= 3.61D-02 ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.88D-02 IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01 Coeff-Com: 0.438D+00 0.562D+00 Coeff-En: 0.446D+00 0.554D+00 Coeff: 0.441D+00 0.559D+00 Gap= 0.384 Goal= None Shift= 0.000 RMSDP=6.54D-03 MaxDP=6.40D-02 DE=-8.82D-03 OVMax= 7.78D-02 Cycle 3 Pass 1 IDiag 1: E= -92.1898728453248 Delta-E= -0.046100717180 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.1898728453248 IErMin= 3 ErrMin= 1.49D-02 ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.18D-02 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: -0.160D-01 0.231D+00 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.136D-01 0.196D+00 0.817D+00 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=3.18D-02 DE=-4.61D-02 OVMax= 2.44D-02 Cycle 4 Pass 1 IDiag 1: E= -92.1949876610073 Delta-E= -0.005114815683 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.1949876610073 IErMin= 4 ErrMin= 1.89D-03 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 5.57D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: -0.134D-01 0.566D-02 0.398D-01 0.968D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.132D-01 0.555D-02 0.391D-01 0.969D+00 Gap= 0.393 Goal= None Shift= 0.000 RMSDP=8.93D-04 MaxDP=9.90D-03 DE=-5.11D-03 OVMax= 3.90D-03 Cycle 5 Pass 1 IDiag 1: E= -92.1957774369713 Delta-E= -0.000789775964 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.1957774369713 IErMin= 4 ErrMin= 1.89D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.89D-05 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: 0.648D-02 0.173D-01-0.153D+00-0.444D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.117D-02 0.313D-02-0.276D-01-0.804D-01 0.110D+01 Gap= 0.396 Goal= None Shift= 0.000 RMSDP=6.71D-04 MaxDP=6.29D-03 DE=-7.90D-04 OVMax= 6.84D-03 Cycle 6 Pass 1 IDiag 1: E= -92.1961794329437 Delta-E= -0.000401995972 Rises=F Damp=F DIIS: error= 8.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.1961794329437 IErMin= 6 ErrMin= 8.44D-04 ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 6.89D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 Coeff-Com: -0.563D-02-0.605D-01 0.286D+00-0.894D-01-0.231D+01 0.318D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.558D-02-0.600D-01 0.283D+00-0.886D-01-0.229D+01 0.316D+01 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.26D-02 DE=-4.02D-04 OVMax= 5.50D-03 Cycle 7 Pass 1 IDiag 1: E= -92.1964181048990 Delta-E= -0.000238671955 Rises=F Damp=F DIIS: error= 7.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.1964181048990 IErMin= 7 ErrMin= 7.34D-04 ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 Coeff-Com: -0.288D-02-0.168D-01 0.986D-01 0.100D+00-0.646D+00 0.605D+00 Coeff-Com: 0.861D+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: -0.286D-02-0.167D-01 0.979D-01 0.996D-01-0.641D+00 0.601D+00 Coeff: 0.862D+00 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.02D-03 DE=-2.39D-04 OVMax= 1.13D-03 Cycle 8 Pass 1 IDiag 1: E= -92.1964307210083 Delta-E= -0.000012616109 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.1964307210083 IErMin= 8 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 8.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.690D-03 0.820D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 Coeff-Com: -0.290D+00 0.128D+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: 0.689D-03 0.819D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 Coeff: -0.289D+00 0.128D+01 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=6.99D-04 DE=-1.26D-05 OVMax= 6.46D-04 Cycle 9 Pass 1 IDiag 1: E= -92.1964326981094 Delta-E= -0.000001977101 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.1964326981094 IErMin= 9 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 Coeff-Com: 0.483D-01-0.154D+00 0.112D+01 Coeff: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 Coeff: 0.483D-01-0.154D+00 0.112D+01 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.52D-04 DE=-1.98D-06 OVMax= 1.14D-04 Cycle 10 Pass 1 IDiag 1: E= -92.1964327255531 Delta-E= -0.000000027444 Rises=F Damp=F DIIS: error= 7.96D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -92.1964327255531 IErMin=10 ErrMin= 7.96D-06 ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 Coeff-Com: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 Coeff: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 Coeff: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=3.98D-05 DE=-2.74D-08 OVMax= 2.64D-05 Cycle 11 Pass 1 IDiag 1: E= -92.1964327313261 Delta-E= -0.000000005773 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -92.1964327313261 IErMin=11 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 Coeff-Com: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 Coeff: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 Coeff: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=7.11D-06 DE=-5.77D-09 OVMax= 5.44D-06 Cycle 12 Pass 1 IDiag 1: E= -92.1964327314377 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -92.1964327314377 IErMin=12 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 Coeff-Com: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 Coeff: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 Coeff: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.76D-06 DE=-1.12D-10 OVMax= 1.24D-06 Cycle 13 Pass 1 IDiag 1: E= -92.1964327314441 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -92.1964327314441 IErMin=13 ErrMin= 4.51D-08 ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 Coeff-Com: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 Coeff-Com: 0.102D+01 Coeff: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 Coeff: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 Coeff: 0.102D+01 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=3.07D-07 DE=-6.47D-12 OVMax= 2.13D-07 Cycle 14 Pass 1 IDiag 1: E= -92.1964327314445 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.63D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -92.1964327314445 IErMin=14 ErrMin= 5.63D-09 ErrMax= 5.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-16 BMatP= 5.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 Coeff-Com: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 Coeff-Com: -0.108D+00 0.114D+01 Coeff: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 Coeff: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 Coeff: -0.108D+00 0.114D+01 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=1.06D-09 MaxDP=8.58D-09 DE=-4.12D-13 OVMax= 9.15D-09 SCF Done: E(ROHF) = -92.1964327314 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.195102169855D+01 PE=-2.539258558864D+02 EE= 5.077338285408D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 (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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.09D-04 Largest core mixing into a valence orbital is 5.41D-05 Largest valence mixing into a core orbital is 1.21D-04 Largest core mixing into a valence orbital is 5.70D-05 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 Singles contribution to E2= -0.2544723531D-02 Leave Link 801 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 (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= 33371717 LASXX= 9480 LTotXX= 9480 LenRXX= 9480 LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 NonZer= 65910 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 790826 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= 4 LenV= 33371717 LASXX= 7805 LTotXX= 7805 LenRXX= 48360 LTotAB= 6015 MaxLAS= 48360 LenRXY= 6015 NonZer= 52728 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 775271 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.1496922386D-01 E2= -0.3824268450D-01 alpha-beta T2 = 0.8059547603D-01 E2= -0.1947103872D+00 beta-beta T2 = 0.1451708542D-01 E2= -0.3333921076D-01 ANorm= 0.1054705962D+01 E2 = -0.2688370060D+00 EUMP2 = -0.92465269737476D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92465269737D+02 Leave Link 804 at Mon Mar 25 23:50:13 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=905695. 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= 406 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= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.24935176D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.4215302D-02 conv= 1.00D-05. RLE energy= -0.2630778145 E3= 0.32553095D-02 EROMP3= -0.92462014428D+02 E4(SDQ)= -0.12117950D-01 ROMP4(SDQ)= -0.92474132378D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26294757 E(Corr)= -92.459380301 NORM(A)= 0.10518577D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.7223305D-01 conv= 1.00D-05. RLE energy= -0.2624515140 DE(Corr)= -0.25921464 E(CORR)= -92.455647369 Delta= 3.73D-03 NORM(A)= 0.10515705D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.1596848D-01 conv= 1.00D-05. RLE energy= -0.2699600506 DE(Corr)= -0.26155934 E(CORR)= -92.457992071 Delta=-2.34D-03 NORM(A)= 0.10583852D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.7001638D-01 conv= 1.00D-05. RLE energy= -0.2980588734 DE(Corr)= -0.26875917 E(CORR)= -92.465191900 Delta=-7.20D-03 NORM(A)= 0.11579719D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 4.9028654D-01 conv= 1.00D-05. RLE energy= -0.2819306324 DE(Corr)= -0.30359383 E(CORR)= -92.500026559 Delta=-3.48D-02 NORM(A)= 0.10898685D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 4.9969703D-02 conv= 1.00D-05. RLE energy= -0.2800258618 DE(Corr)= -0.28153569 E(CORR)= -92.477968419 Delta= 2.21D-02 NORM(A)= 0.10887151D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4170081D-02 conv= 1.00D-05. RLE energy= -0.2801437140 DE(Corr)= -0.27993473 E(CORR)= -92.476367457 Delta= 1.60D-03 NORM(A)= 0.10930516D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 9.8862388D-03 conv= 1.00D-05. RLE energy= -0.2801593985 DE(Corr)= -0.28034940 E(CORR)= -92.476782135 Delta=-4.15D-04 NORM(A)= 0.10926517D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.7842338D-03 conv= 1.00D-05. RLE energy= -0.2801641900 DE(Corr)= -0.28013795 E(CORR)= -92.476570680 Delta= 2.11D-04 NORM(A)= 0.10930465D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.1962154D-03 conv= 1.00D-05. RLE energy= -0.2801393030 DE(Corr)= -0.28016182 E(CORR)= -92.476594555 Delta=-2.39D-05 NORM(A)= 0.10929755D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.0187160D-03 conv= 1.00D-05. RLE energy= -0.2801810930 DE(Corr)= -0.28014840 E(CORR)= -92.476581132 Delta= 1.34D-05 NORM(A)= 0.10931438D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.3981083D-04 conv= 1.00D-05. RLE energy= -0.2801650244 DE(Corr)= -0.28016710 E(CORR)= -92.476599835 Delta=-1.87D-05 NORM(A)= 0.10931569D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.9270304D-04 conv= 1.00D-05. RLE energy= -0.2801718586 DE(Corr)= -0.28017069 E(CORR)= -92.476603421 Delta=-3.59D-06 NORM(A)= 0.10931573D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.0808903D-04 conv= 1.00D-05. RLE energy= -0.2801665300 DE(Corr)= -0.28016762 E(CORR)= -92.476600356 Delta= 3.06D-06 NORM(A)= 0.10931504D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.5760941D-05 conv= 1.00D-05. RLE energy= -0.2801664221 DE(Corr)= -0.28016734 E(CORR)= -92.476600072 Delta= 2.85D-07 NORM(A)= 0.10931460D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2954077D-05 conv= 1.00D-05. RLE energy= -0.2801666508 DE(Corr)= -0.28016660 E(CORR)= -92.476599328 Delta= 7.44D-07 NORM(A)= 0.10931461D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 4.8547393D-06 conv= 1.00D-05. RLE energy= -0.2801666470 DE(Corr)= -0.28016668 E(CORR)= -92.476599414 Delta=-8.60D-08 NORM(A)= 0.10931455D+01 CI/CC converged in 17 iterations to DelEn=-8.60D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 4 7 -0.219384D+00 ABAB 7 6 8 8 -0.102454D+00 ABAB 6 5 9 9 -0.102454D+00 Largest amplitude= 2.19D-01 Time for triples= 6.04 seconds. T4(CCSD)= -0.17427314D-01 T5(CCSD)= 0.36825540D-02 CCSD(T)= -0.92490344174D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 10.6 (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) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 Alpha occ. eigenvalues -- -0.51978 -0.51978 Alpha virt. eigenvalues -- 0.15761 0.15761 0.37264 0.64623 0.64623 Alpha virt. eigenvalues -- 0.65068 0.86519 1.02212 1.03264 1.03264 Alpha virt. eigenvalues -- 1.30259 1.30259 1.47862 1.47862 1.55823 Alpha virt. eigenvalues -- 2.16062 2.16062 2.23881 2.67206 2.67206 Alpha virt. eigenvalues -- 3.09578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 1 1 C 1S 0.00008 0.99735 -0.13688 0.11132 0.00000 2 2S -0.00055 0.01502 0.28029 -0.26870 0.00000 3 3S 0.00322 -0.00427 0.13145 -0.14212 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40747 6 4PZ -0.00088 -0.00008 0.21709 -0.09106 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23331 9 5PZ 0.00160 0.00013 0.01867 0.03436 0.00000 10 6D 0 -0.00079 0.00046 0.02873 -0.00054 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.04640 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.99740 -0.00090 -0.18026 -0.12289 0.00000 16 2S 0.01591 -0.00012 0.37453 0.28003 0.00000 17 3S -0.00618 0.00133 0.28072 0.43228 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.43852 20 4PZ -0.00260 -0.00063 -0.17629 0.44847 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.27884 23 5PZ 0.00193 -0.00025 -0.03383 0.26838 0.00000 24 6D 0 0.00080 0.00065 0.02338 -0.02604 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03977 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.51978 -0.51978 0.15761 0.15761 0.37264 1 1 C 1S 0.00000 0.11914 0.00000 0.00000 0.04299 2 2S 0.00000 -0.30200 0.00000 0.00000 -0.01015 3 3S 0.00000 -0.48074 0.00000 0.00000 -2.55648 4 4PX 0.40747 0.00000 0.38791 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.38791 0.00000 6 4PZ 0.00000 0.52831 0.00000 0.00000 0.03955 7 5PX 0.23331 0.00000 0.76157 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.76157 0.00000 9 5PZ 0.00000 0.19493 0.00000 0.00000 -2.32900 10 6D 0 0.00000 -0.02137 0.00000 0.00000 -0.05796 11 6D+1 0.04640 0.00000 -0.04496 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.04496 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 -0.01792 0.00000 0.00000 -0.10380 16 2S 0.00000 0.05411 0.00000 0.00000 0.06117 17 3S 0.00000 -0.03265 0.00000 0.00000 2.89548 18 4PX 0.43852 0.00000 -0.39824 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 -0.39824 0.00000 20 4PZ 0.00000 -0.24522 0.00000 0.00000 -0.08726 21 5PX 0.27884 0.00000 -0.65794 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 -0.65794 0.00000 23 5PZ 0.00000 -0.14063 0.00000 0.00000 -1.10370 24 6D 0 0.00000 0.02028 0.00000 0.00000 0.06276 25 6D+1 -0.03977 0.00000 -0.00747 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00747 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.64623 0.64623 0.65068 0.86519 1.02212 1 1 C 1S 0.00000 0.00000 0.03577 0.00942 0.00000 2 2S 0.00000 0.00000 -1.15250 1.01003 0.00000 3 3S 0.00000 0.00000 2.03408 0.50261 0.00000 4 4PX -0.99147 0.00000 0.00000 0.00000 0.19360 5 4PY 0.00000 -0.99147 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.64594 0.47264 0.00000 7 5PX 1.05390 0.00000 0.00000 0.00000 -0.67375 8 5PY 0.00000 1.05390 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.08126 0.16259 0.00000 10 6D 0 0.00000 0.00000 -0.04271 0.05881 0.00000 11 6D+1 -0.01960 0.00000 0.00000 0.00000 -0.27098 12 6D-1 0.00000 -0.01960 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.04380 0.07270 0.00000 16 2S 0.00000 0.00000 -0.16293 -0.15900 0.00000 17 3S 0.00000 0.00000 -0.72191 -0.89158 0.00000 18 4PX -0.06160 0.00000 0.00000 0.00000 -0.93759 19 4PY 0.00000 -0.06160 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 -0.08378 -0.40220 0.00000 21 5PX -0.01090 0.00000 0.00000 0.00000 1.37761 22 5PY 0.00000 -0.01090 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.62405 1.64889 0.00000 24 6D 0 0.00000 0.00000 -0.01958 0.06814 0.00000 25 6D+1 0.08275 0.00000 0.00000 0.00000 0.01066 26 6D-1 0.00000 0.08275 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.03264 1.03264 1.30259 1.30259 1.47862 1 1 C 1S 0.00000 0.06430 0.00000 0.00000 0.00000 2 2S 0.00000 -0.49697 0.00000 0.00000 0.00000 3 3S 0.00000 0.86532 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.19360 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11 6D+1 0.00431 12 6D-1 0.00000 0.00431 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08513 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03746 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03984 18 4PX 0.01338 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.01338 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00869 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00869 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00153 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00153 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.44081 17 3S 0.35818 0.53248 18 4PX 0.00000 0.00000 0.38460 19 4PY 0.00000 0.00000 0.00000 0.38460 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52456 21 5PX 0.00000 0.00000 0.12769 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.12769 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14992 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.15550 22 5PY 0.00000 0.15550 23 5PZ 0.00000 0.00000 0.16612 24 6D 0 0.00000 0.00000 0.00000 0.00286 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00316 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00316 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99859 0.99960 0.99900 0.00060 2 2S 0.73605 0.44402 0.29203 0.15199 3 3S 0.51549 0.39694 0.11854 0.27840 4 4PX 0.56094 0.28047 0.28047 0.00000 5 4PY 0.56094 0.28047 0.28047 0.00000 6 4PZ 0.62725 0.51238 0.11487 0.39751 7 5PX 0.33535 0.16767 0.16767 0.00000 8 5PY 0.33535 0.16767 0.16767 0.00000 9 5PZ 0.13956 0.11669 0.02288 0.09381 10 6D 0 0.01390 0.00649 0.00741 -0.00093 11 6D+1 0.02791 0.01395 0.01395 0.00000 12 6D-1 0.02791 0.01395 0.01395 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 1.99919 0.99961 0.99959 0.00002 16 2S 0.84854 0.42570 0.42284 0.00286 17 3S 0.83751 0.42067 0.41684 0.00383 18 4PX 0.61658 0.30829 0.30829 0.00000 19 4PY 0.61658 0.30829 0.30829 0.00000 20 4PZ 0.85534 0.46884 0.38650 0.08233 21 5PX 0.44278 0.22139 0.22139 0.00000 22 5PY 0.44278 0.22139 0.22139 0.00000 23 5PZ 0.41427 0.20161 0.21266 -0.01105 24 6D 0 0.01432 0.00747 0.00685 0.00062 25 6D+1 0.01644 0.00822 0.00822 0.00000 26 6D-1 0.01644 0.00822 0.00822 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 4.969366 0.909870 2 N 0.909870 6.210894 Atomic-Atomic Spin Densities. 1 2 1 C 0.960401 -0.039016 2 N -0.039016 0.117632 Mulliken charges and spin densities: 1 2 1 C 0.120764 0.921384 2 N -0.120764 0.078616 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.120764 0.921384 2 N -0.120764 0.078616 Electronic spatial extent (au): = 39.6587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1755 Tot= 2.1755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0076 YY= -11.0076 ZZ= -10.1044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3010 YY= -0.3010 ZZ= 0.6021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6199 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1159 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.6308 YYYY= -10.6308 ZZZZ= -31.8273 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5436 XXZZ= -6.9075 YYZZ= -6.9075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.900501860234D+01 E-N=-2.539258558670D+02 KE= 9.195102169855D+01 Symmetry A1 KE= 8.647343987344D+01 Symmetry A2 KE= 1.476244438757D-51 Symmetry B1 KE= 2.738790912554D+00 Symmetry B2 KE= 2.738790912554D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.636782 22.135712 2 O -11.372849 16.039040 3 O -1.268598 2.236580 4 O -0.725470 2.043083 5 O -0.585268 1.369395 6 O -0.519785 1.369395 7 O -0.519785 1.564610 8 V 0.157612 1.360516 9 V 0.157612 1.360516 10 V 0.372638 0.874241 11 V 0.646230 1.934408 12 V 0.646230 1.934408 13 V 0.650681 1.905248 14 V 0.865189 1.910504 15 V 1.022122 2.742124 16 V 1.032645 2.742124 17 V 1.032645 3.219637 18 V 1.302587 1.914462 19 V 1.302587 1.914462 20 V 1.478621 2.505176 21 V 1.478621 2.505176 22 V 1.558232 2.900555 23 V 2.160615 2.953693 24 V 2.160615 2.953693 25 V 2.238814 4.457641 26 V 2.672058 3.627731 27 V 2.672058 3.627731 28 V 3.095781 4.935638 Total kinetic energy from orbitals= 9.351563218629D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.81920 920.93817 328.61363 307.19191 2 N(14) 0.03182 10.28003 3.66817 3.42905 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.432717 -0.432717 0.865434 2 Atom -0.196562 -0.196562 0.393125 -------------------------------------------------------- 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 -0.4327 -58.066 -20.720 -19.369 1.0000 0.0000 0.0000 1 C(13) Bbb -0.4327 -58.066 -20.720 -19.369 0.0000 1.0000 0.0000 Bcc 0.8654 116.133 41.439 38.738 0.0000 0.0000 1.0000 Baa -0.1966 -7.581 -2.705 -2.529 0.0000 1.0000 0.0000 2 N(14) Bbb -0.1966 -7.581 -2.705 -2.529 1.0000 0.0000 0.0000 Bcc 0.3931 15.162 5.410 5.057 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1N1(2)\LOOS\25-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\V ersion=ES64L-G09RevD.01\State=2-SG\HF=-92.1964327\MP2=-92.4652697\MP3= -92.4620144\PUHF=-92.1964327\PMP2-0=-92.4652697\MP4SDQ=-92.4741324\CCS D=-92.4765994\CCSD(T)=-92.4903442\RMSD=1.062e-09\PG=C*V [C*(C1N1)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:50:38 2019.