Entering Gaussian System, Link 0=g09 Input=HCN.inp Output=HCN.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7340.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7341. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:57:12 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 AB X 1 1. 2 90. H 1 AH 3 90. 2 180. 0 Variables: AB 1.15174 AH 1.06659 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 14 1 AtmWgt= 12.0000000 14.0030740 1.0078250 NucSpn= 0 2 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 AtZNuc= 6.0000000 7.0000000 1.0000000 Leave Link 101 at Fri Apr 5 15:57:12 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 1.151742 3 1 0 0.000000 0.000000 -1.066588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.151742 0.000000 3 H 1.066588 2.218330 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 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 -0.499686 2 7 0 0.000000 0.000000 0.652056 3 1 0 0.000000 0.000000 -1.566274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 Leave Link 202 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0 (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 57 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 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 -0.944269888159 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 -0.944269888159 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -0.944269888159 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 0.000000000000 0.000000000000 -0.944269888159 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -0.944269888159 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -0.944269888159 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -0.944269888159 0.1510000000D+00 0.1000000000D+01 Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.232206897508 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 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.232206897508 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 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.232206897508 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.232206897508 0.6124000000D-01 0.1000000000D+01 Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.232206897508 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.232206897508 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.232206897508 0.5611000000D-01 0.1000000000D+01 Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.232206897508 0.8170000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.232206897508 0.2300000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.959828953603 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 0.000000000000 0.000000000000 -2.959828953603 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.959828953603 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.959828953603 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -2.959828953603 0.1410000000D+00 0.1000000000D+01 There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 97 primitive gaussians, 59 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9439169600 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 15:57:12 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= 55 RedAO= T EigKep= 1.29D-03 NBF= 27 4 12 12 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 27 4 12 12 Leave Link 302 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -92.9254355439532 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 15:57:13 2019, MaxMem= 33554432 cpu: 0.2 (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=2068349. IVT= 29866 IEndB= 29866 NGot= 33554432 MDV= 32881814 LenX= 32881814 LenY= 32877892 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -92.8308589224720 DIIS: error= 2.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.8308589224720 IErMin= 1 ErrMin= 2.96D-02 ErrMax= 2.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-02 BMatP= 7.77D-02 IDIUse=3 WtCom= 7.04D-01 WtEn= 2.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.482 Goal= None Shift= 0.000 GapD= 0.482 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.47D-03 MaxDP=1.01D-01 OVMax= 1.06D-01 Cycle 2 Pass 1 IDiag 1: E= -92.8747054455138 Delta-E= -0.043846523042 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.8747054455138 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 7.77D-02 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.246D+00 0.754D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.206D+00 0.794D+00 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=3.25D-02 DE=-4.38D-02 OVMax= 5.21D-02 Cycle 3 Pass 1 IDiag 1: E= -92.8846235760372 Delta-E= -0.009918130523 Rises=F Damp=F DIIS: error= 8.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.8846235760372 IErMin= 3 ErrMin= 8.61D-03 ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-03 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02 Coeff-Com: -0.342D-02 0.310D+00 0.693D+00 Coeff-En: 0.000D+00 0.790D-01 0.921D+00 Coeff: -0.312D-02 0.290D+00 0.713D+00 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=7.91D-04 MaxDP=1.31D-02 DE=-9.92D-03 OVMax= 2.16D-02 Cycle 4 Pass 1 IDiag 1: E= -92.8875068307205 Delta-E= -0.002883254683 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.8875068307205 IErMin= 4 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.43D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: -0.128D-01 0.799D-02 0.165D+00 0.840D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.126D-01 0.791D-02 0.163D+00 0.841D+00 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=2.38D-03 DE=-2.88D-03 OVMax= 3.00D-03 Cycle 5 Pass 1 IDiag 1: E= -92.8876072991349 Delta-E= -0.000100468414 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.8876072991349 IErMin= 5 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.364D-02-0.154D-01-0.743D-01-0.239D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.363D-02-0.154D-01-0.741D-01-0.239D+00 0.132D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=1.25D-03 DE=-1.00D-04 OVMax= 1.34D-03 Cycle 6 Pass 1 IDiag 1: E= -92.8876113914234 Delta-E= -0.000004092288 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.8876113914234 IErMin= 6 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01 Coeff: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=1.13D-04 DE=-4.09D-06 OVMax= 1.71D-04 Cycle 7 Pass 1 IDiag 1: E= -92.8876114559917 Delta-E= -0.000000064568 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.8876114559917 IErMin= 7 ErrMin= 5.35D-06 ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00 Coeff-Com: 0.130D+01 Coeff: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00 Coeff: 0.130D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.88D-05 DE=-6.46D-08 OVMax= 2.47D-05 Cycle 8 Pass 1 IDiag 1: E= -92.8876114582864 Delta-E= -0.000000002295 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.8876114582864 IErMin= 8 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01 Coeff-Com: -0.486D+00 0.141D+01 Coeff: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01 Coeff: -0.486D+00 0.141D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=4.09D-06 DE=-2.29D-09 OVMax= 4.98D-06 Cycle 9 Pass 1 IDiag 1: E= -92.8876114583756 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.8876114583756 IErMin= 9 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 5.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01 Coeff-Com: 0.116D+00-0.410D+00 0.131D+01 Coeff: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01 Coeff: 0.116D+00-0.410D+00 0.131D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=4.49D-07 DE=-8.92D-11 OVMax= 7.29D-07 Cycle 10 Pass 1 IDiag 1: E= -92.8876114583764 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -92.8876114583764 IErMin=10 ErrMin= 1.02D-08 ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 4.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02 Coeff-Com: -0.197D-01 0.775D-01-0.326D+00 0.127D+01 Coeff: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02 Coeff: -0.197D-01 0.775D-01-0.326D+00 0.127D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=1.31D-07 DE=-8.10D-13 OVMax= 6.69D-08 SCF Done: E(ROHF) = -92.8876114584 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0024 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.266137766441D+01 PE=-2.652331351861D+02 EE= 5.574022910327D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:57:13 2019, MaxMem= 33554432 cpu: 0.5 (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 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 55 NOA= 7 NOB= 7 NVA= 48 NVB= 48 **** Warning!!: The largest alpha MO coefficient is 0.13383382D+02 **** Warning!!: The largest beta MO coefficient is 0.13383382D+02 Singles contribution to E2= -0.5705207110D-16 Leave Link 801 at Fri Apr 5 15:57:14 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= 7 LenV= 33321959 LASXX= 142021 LTotXX= 142021 LenRXX= 142021 LTotAB= 155876 MaxLAS= 681450 LenRXY= 681450 NonZer= 713790 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2396335 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 2 MOrb= 7 LenV= 33321959 LASXX= 142021 LTotXX= 142021 LenRXX= 681450 LTotAB= 117034 MaxLAS= 681450 LenRXY= 117034 NonZer= 713790 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2371348 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1484538818D-01 E2= -0.3832223218D-01 alpha-beta T2 = 0.8465141328D-01 E2= -0.2226172022D+00 beta-beta T2 = 0.1484538818D-01 E2= -0.3832223218D-01 ANorm= 0.1055624076D+01 E2 = -0.2992616665D+00 EUMP2 = -0.93186873124911D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.92887611458D+02 E(PMP2)= -0.93186873125D+02 Leave Link 804 at Fri Apr 5 15:57:15 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2012955. 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= 1540 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)= 0.91223207D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.3693164D-02 conv= 1.00D-05. RLE energy= -0.2923348566 E3= -0.20313815D-02 EROMP3= -0.93188904506D+02 E4(SDQ)= -0.61864775D-02 ROMP4(SDQ)= -0.93195090984D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.29217073 E(Corr)= -93.179782186 NORM(A)= 0.10525032D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7658453D-01 conv= 1.00D-05. RLE energy= -0.2927424050 DE(Corr)= -0.29407819 E(CORR)= -93.181689651 Delta=-1.91D-03 NORM(A)= 0.10524391D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.0400544D-01 conv= 1.00D-05. RLE energy= -0.3021113640 DE(Corr)= -0.29643974 E(CORR)= -93.184051193 Delta=-2.36D-03 NORM(A)= 0.10576213D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2236060D-01 conv= 1.00D-05. RLE energy= -0.3079210257 DE(Corr)= -0.30271241 E(CORR)= -93.190323867 Delta=-6.27D-03 NORM(A)= 0.10635854D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.9508417D-02 conv= 1.00D-05. RLE energy= -0.3069001496 DE(Corr)= -0.30797934 E(CORR)= -93.195590799 Delta=-5.27D-03 NORM(A)= 0.10626378D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.9221661D-03 conv= 1.00D-05. RLE energy= -0.3071829416 DE(Corr)= -0.30686319 E(CORR)= -93.194474649 Delta= 1.12D-03 NORM(A)= 0.10630171D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2184560D-03 conv= 1.00D-05. RLE energy= -0.3071780322 DE(Corr)= -0.30718401 E(CORR)= -93.194795472 Delta=-3.21D-04 NORM(A)= 0.10630186D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.4670875D-04 conv= 1.00D-05. RLE energy= -0.3071845662 DE(Corr)= -0.30718619 E(CORR)= -93.194797651 Delta=-2.18D-06 NORM(A)= 0.10630192D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1312620D-04 conv= 1.00D-05. RLE energy= -0.3071841849 DE(Corr)= -0.30718349 E(CORR)= -93.194794944 Delta= 2.71D-06 NORM(A)= 0.10630191D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1404523D-05 conv= 1.00D-05. RLE energy= -0.3071838587 DE(Corr)= -0.30718404 E(CORR)= -93.194795502 Delta=-5.58D-07 NORM(A)= 0.10630189D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2796809D-05 conv= 1.00D-05. RLE energy= -0.3071841007 DE(Corr)= -0.30718404 E(CORR)= -93.194795495 Delta= 6.51D-09 NORM(A)= 0.10630190D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.0822549D-06 conv= 1.00D-05. RLE energy= -0.3071840566 DE(Corr)= -0.30718405 E(CORR)= -93.194795512 Delta=-1.72D-08 NORM(A)= 0.10630189D+01 CI/CC converged in 12 iterations to DelEn=-1.72D-08 Conv= 1.00D-07 ErrA1= 3.08D-06 Conv= 1.00D-05 Largest amplitude= 4.42D-02 Time for triples= 27.33 seconds. T4(CCSD)= -0.14055245D-01 T5(CCSD)= 0.65149179D-03 CCSD(T)= -0.93208199266D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:59:01 2019, MaxMem= 33554432 cpu: 34.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204 Alpha occ. eigenvalues -- -0.49732 -0.49732 Alpha virt. eigenvalues -- 0.02889 0.08247 0.08426 0.08426 0.15716 Alpha virt. eigenvalues -- 0.16076 0.16076 0.18186 0.24580 0.24580 Alpha virt. eigenvalues -- 0.27049 0.33917 0.41436 0.41436 0.43166 Alpha virt. eigenvalues -- 0.43166 0.49799 0.57366 0.65350 0.65350 Alpha virt. eigenvalues -- 0.76387 0.82076 0.82076 0.82172 0.82172 Alpha virt. eigenvalues -- 0.87170 1.00042 1.00042 1.09538 1.30377 Alpha virt. eigenvalues -- 1.51936 1.58999 1.58999 1.63563 1.63563 Alpha virt. eigenvalues -- 1.68625 1.68625 1.90259 2.22571 2.22571 Alpha virt. eigenvalues -- 2.34366 2.58240 2.58240 2.62348 2.96553 Alpha virt. eigenvalues -- 2.96553 3.42044 3.73980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204 1 1 C 1S 0.00026 0.99743 -0.14459 -0.12403 0.05697 2 2S 0.00021 0.02064 0.28089 0.25351 -0.13689 3 3S 0.00511 -0.01355 0.26470 0.09195 -0.19473 4 4S 0.00247 -0.00497 0.09286 -0.08151 -0.14116 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00026 -0.00054 0.21626 -0.33146 -0.26818 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.01209 0.00582 -0.06747 -0.04016 -0.05775 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00078 0.00191 -0.00458 0.00307 -0.01254 14 8D 0 -0.00151 0.00263 0.02703 0.00766 0.00015 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00228 -0.00267 -0.01697 -0.01035 -0.00657 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 N 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0.00000 30 5PZ 0.00000 0.00000 0.02376 0.01654 0.00000 31 6PX 0.29795 0.00000 0.00000 0.00000 -0.06610 32 6PY 0.00000 0.29795 0.00000 0.00000 0.00000 33 6PZ 0.00000 0.00000 0.03459 -0.46465 0.00000 34 7PX 0.03237 0.00000 0.00000 0.00000 -0.86697 35 7PY 0.00000 0.03237 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 0.48786 -0.88768 0.00000 37 8D 0 0.00000 0.00000 0.00193 0.01156 0.00000 38 8D+1 -0.03680 0.00000 0.00000 0.00000 -0.00171 39 8D-1 0.00000 -0.03680 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 -0.01391 0.05268 0.00000 43 9D+1 -0.02602 0.00000 0.00000 0.00000 -0.00895 44 9D-1 0.00000 -0.02602 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00000 0.00000 0.01489 0.06663 0.00000 48 2S 0.00000 0.00000 -1.10893 -0.98659 0.00000 49 3S 0.00000 0.00000 -3.24206 -0.43661 0.00000 50 4PX 0.01733 0.00000 0.00000 0.00000 0.01562 51 4PY 0.00000 0.01733 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00622 0.00382 0.00000 53 5PX -0.01922 0.00000 0.00000 0.00000 -0.04997 54 5PY 0.00000 -0.01922 0.00000 0.00000 0.00000 55 5PZ 0.00000 0.00000 -0.25515 -0.38469 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.08426 0.15716 0.16076 0.16076 0.18186 1 1 C 1S 0.00000 0.02688 0.00000 0.00000 0.02548 2 2S 0.00000 -0.20505 0.00000 0.00000 0.02230 3 3S 0.00000 1.85129 0.00000 0.00000 0.87280 4 4S 0.00000 9.78091 0.00000 0.00000 3.86007 5 5PX 0.00000 0.00000 -0.31253 0.00000 0.00000 6 5PY 0.05111 0.00000 0.00000 -0.31253 0.00000 7 5PZ 0.00000 0.11676 0.00000 0.00000 0.12955 8 6PX 0.00000 0.00000 -0.67805 0.00000 0.00000 9 6PY -0.01856 0.00000 0.00000 -0.67805 0.00000 10 6PZ 0.00000 -0.67568 0.00000 0.00000 0.71133 11 7PX 0.00000 0.00000 -0.03066 0.00000 0.00000 12 7PY 1.62850 0.00000 0.00000 -0.03066 0.00000 13 7PZ 0.00000 -2.18081 0.00000 0.00000 -0.51637 14 8D 0 0.00000 -0.00919 0.00000 0.00000 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0.17755 33 6PZ 0.00000 0.00000 0.09967 34 7PX 0.01126 0.00000 0.00000 0.00210 35 7PY 0.00000 0.01126 0.00000 0.00000 0.00210 36 7PZ 0.00000 0.00000 -0.00418 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00000 0.00000 -0.00096 0.00000 0.00000 48 2S 0.00000 0.00000 -0.01073 0.00000 0.00000 49 3S 0.00000 0.00000 -0.00118 0.00000 0.00000 50 4PX 0.00035 0.00000 0.00000 0.00009 0.00000 51 4PY 0.00000 0.00035 0.00000 0.00000 0.00009 52 4PZ 0.00000 0.00000 0.00053 0.00000 0.00000 53 5PX -0.00239 0.00000 0.00000 -0.00048 0.00000 54 5PY 0.00000 -0.00239 0.00000 0.00000 -0.00048 55 5PZ 0.00000 0.00000 -0.00290 0.00000 0.00000 36 37 38 39 40 36 7PZ 0.00276 37 8D 0 0.00000 0.00296 38 8D+1 0.00000 0.00000 0.00271 39 8D-1 0.00000 0.00000 0.00000 0.00271 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00095 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00099 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00099 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00351 -0.00011 0.00000 0.00000 0.00000 48 2S 0.01045 -0.00067 0.00000 0.00000 0.00000 49 3S 0.00110 -0.00001 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 52 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000 53 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 54 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 55 5PZ 0.00081 -0.00031 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00188 43 9D+1 0.00000 0.00000 0.00135 44 9D-1 0.00000 0.00000 0.00000 0.00135 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00000 0.00413 0.00000 0.00000 0.00000 48 2S 0.00000 0.00414 0.00000 0.00000 0.00000 49 3S 0.00000 0.00009 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00009 0.00000 52 4PZ 0.00000 0.00028 0.00000 0.00000 0.00000 53 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 54 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000 55 5PZ 0.00000 0.00084 0.00000 0.00000 0.00000 46 47 48 49 50 46 9D-2 0.00000 47 3 H 1S 0.00000 0.36000 48 2S 0.00000 0.12114 0.14354 49 3S 0.00000 0.00717 0.01404 0.00285 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00060 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PY 0.00060 52 4PZ 0.00000 0.00338 53 5PX 0.00000 0.00000 0.00074 54 5PY -0.00031 0.00000 0.00000 0.00074 55 5PZ 0.00000 0.00123 0.00000 0.00000 0.01112 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99932 0.99966 0.99966 0.00000 2 2S 0.69722 0.34861 0.34861 0.00000 3 3S 0.44073 0.22037 0.22037 0.00000 4 4S -0.03628 -0.01814 -0.01814 0.00000 5 5PX 0.55620 0.27810 0.27810 0.00000 6 5PY 0.55620 0.27810 0.27810 0.00000 7 5PZ 0.82946 0.41473 0.41473 0.00000 8 6PX 0.30143 0.15071 0.15071 0.00000 9 6PY 0.30143 0.15071 0.15071 0.00000 10 6PZ -0.01784 -0.00892 -0.00892 0.00000 11 7PX 0.00900 0.00450 0.00450 0.00000 12 7PY 0.00900 0.00450 0.00450 0.00000 13 7PZ -0.00940 -0.00470 -0.00470 0.00000 14 8D 0 0.01598 0.00799 0.00799 0.00000 15 8D+1 0.02345 0.01173 0.01173 0.00000 16 8D-1 0.02345 0.01173 0.01173 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.01413 -0.00707 -0.00707 0.00000 20 9D+1 -0.01784 -0.00892 -0.00892 0.00000 21 9D-1 -0.01784 -0.00892 -0.00892 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 N 1S 1.99959 0.99979 0.99979 0.00000 25 2S 0.82705 0.41352 0.41352 0.00000 26 3S 0.95900 0.47950 0.47950 0.00000 27 4S 0.08412 0.04206 0.04206 0.00000 28 5PX 0.59932 0.29966 0.29966 0.00000 29 5PY 0.59932 0.29966 0.29966 0.00000 30 5PZ 0.93363 0.46682 0.46682 0.00000 31 6PX 0.47369 0.23684 0.23684 0.00000 32 6PY 0.47369 0.23684 0.23684 0.00000 33 6PZ 0.32986 0.16493 0.16493 0.00000 34 7PX 0.02983 0.01491 0.01491 0.00000 35 7PY 0.02983 0.01491 0.01491 0.00000 36 7PZ -0.00843 -0.00422 -0.00422 0.00000 37 8D 0 0.01470 0.00735 0.00735 0.00000 38 8D+1 0.01555 0.00777 0.00777 0.00000 39 8D-1 0.01555 0.00777 0.00777 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00799 0.00400 0.00400 0.00000 43 9D+1 0.01815 0.00907 0.00907 0.00000 44 9D-1 0.01815 0.00907 0.00907 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.72203 0.36101 0.36101 0.00000 48 2S 0.22125 0.11063 0.11063 0.00000 49 3S 0.01236 0.00618 0.00618 0.00000 50 4PX 0.00601 0.00300 0.00300 0.00000 51 4PY 0.00601 0.00300 0.00300 0.00000 52 4PZ 0.02702 0.01351 0.01351 0.00000 53 5PX -0.01478 -0.00739 -0.00739 0.00000 54 5PY -0.01478 -0.00739 -0.00739 0.00000 55 5PZ -0.03524 -0.01762 -0.01762 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.862137 0.683280 0.104144 2 N 0.683280 6.721026 0.016255 3 H 0.104144 0.016255 0.809477 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.350438 0.000000 2 N -0.420562 0.000000 3 H 0.070123 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 0.420562 0.000000 2 N -0.420562 0.000000 Electronic spatial extent (au): = 49.6958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2965 Tot= 3.2965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9833 YY= -11.9833 ZZ= -9.6015 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7939 YY= -0.7939 ZZ= 1.5878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.1498 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4493 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4493 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5442 YYYY= -12.5442 ZZZZ= -35.2467 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1814 XXZZ= -9.2240 YYZZ= -9.2240 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.394391696004D+01 E-N=-2.652331350688D+02 KE= 9.266137766441D+01 Symmetry A1 KE= 8.730642528539D+01 Symmetry A2 KE=-6.704573872383D-52 Symmetry B1 KE= 2.677476189512D+00 Symmetry B2 KE= 2.677476189512D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.610891 22.132359 2 O -11.303111 16.023828 3 O -1.242415 2.261247 4 O -0.812557 1.285816 5 O -0.582043 1.949963 6 O -0.497316 1.338738 7 O -0.497316 1.338738 8 V 0.028889 0.078994 9 V 0.082469 0.151299 10 V 0.084263 0.249088 11 V 0.084263 0.249088 12 V 0.157163 0.274471 13 V 0.160758 0.583094 14 V 0.160758 0.583094 15 V 0.181863 0.316812 16 V 0.245799 0.854864 17 V 0.245799 0.854864 18 V 0.270489 0.699029 19 V 0.339172 0.568304 20 V 0.414361 0.723850 21 V 0.414361 0.723850 22 V 0.431659 0.523464 23 V 0.431659 0.523464 24 V 0.497988 0.798555 25 V 0.573657 1.111020 26 V 0.653503 1.010653 27 V 0.653503 1.010653 28 V 0.763873 1.218966 29 V 0.820763 0.911594 30 V 0.820763 0.911594 31 V 0.821719 1.295584 32 V 0.821719 1.295584 33 V 0.871700 1.806502 34 V 1.000425 2.100568 35 V 1.000425 2.100568 36 V 1.095375 1.963455 37 V 1.303769 3.118700 38 V 1.519358 2.717162 39 V 1.589994 2.384138 40 V 1.589994 2.384138 41 V 1.635635 2.196517 42 V 1.635635 2.196517 43 V 1.686253 3.309100 44 V 1.686253 3.309100 45 V 1.902585 3.069334 46 V 2.225713 2.864343 47 V 2.225713 2.864343 48 V 2.343656 3.452068 49 V 2.582402 3.383551 50 V 2.582402 3.383551 51 V 2.623483 4.002348 52 V 2.965534 3.861548 53 V 2.965534 3.861548 54 V 3.420444 5.252858 55 V 3.739799 6.207534 Total kinetic energy from orbitals= 9.266137766441D+01 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 N(14) 0.00000 0.00000 0.00000 0.00000 3 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 N(14) 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H1N1\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr int\\G2\\0,1\C\N,1,1.15174191\X,1,1.,2,90.\H,1,1.06658792,3,90.,2,180. ,0\\Version=ES64L-G09RevD.01\State=1-SG\HF=-92.8876115\MP2=-93.1868731 \MP3=-93.1889045\PUHF=-92.8876115\PMP2-0=-93.1868731\MP4SDQ=-93.195091 \CCSD=-93.1947955\CCSD(T)=-93.2081993\RMSD=5.466e-09\PG=C*V [C*(H1C1N1 )]\\@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:59:02 2019.