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/41496/Gau-39916.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39917. 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 23:58:24 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 Mon Mar 25 23:58:24 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 Mon Mar 25 23:58:24 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 49 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.944269888159 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.944269888159 0.5500000000D+00 0.1000000000D+01 Atom N2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.232206897508 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.232206897508 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.232206897508 0.8170000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 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 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.959828953603 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.959828953603 0.7270000000D+00 0.1000000000D+01 There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 73 primitive gaussians, 35 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 Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 (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= 33 RedAO= T EigKep= 1.53D-02 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Leave Link 302 at Mon Mar 25 23:58:24 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 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-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= -92.9198778393254 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) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Mar 25 23:58:24 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=1021694. IVT= 22756 IEndB= 22756 NGot= 33554432 MDV= 33441628 LenX= 33441628 LenY= 33439962 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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -92.8270905732821 DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.8270905732821 IErMin= 1 ErrMin= 4.05D-02 ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.617 Goal= None Shift= 0.000 GapD= 0.617 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.17D-03 MaxDP=7.65D-02 OVMax= 1.06D-01 Cycle 2 Pass 1 IDiag 1: E= -92.8708595791217 Delta-E= -0.043769005840 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.8708595791217 IErMin= 2 ErrMin= 2.06D-02 ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 7.15D-02 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: 0.255D+00 0.745D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.203D+00 0.797D+00 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=3.31D-03 MaxDP=3.22D-02 DE=-4.38D-02 OVMax= 5.19D-02 Cycle 3 Pass 1 IDiag 1: E= -92.8804628744993 Delta-E= -0.009603295378 Rises=F Damp=F DIIS: error= 8.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.8804628744993 IErMin= 3 ErrMin= 8.92D-03 ErrMax= 8.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02 Coeff-Com: -0.368D-02 0.310D+00 0.694D+00 Coeff-En: 0.000D+00 0.869D-01 0.913D+00 Coeff: -0.335D-02 0.290D+00 0.713D+00 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.29D-02 DE=-9.60D-03 OVMax= 2.15D-02 Cycle 4 Pass 1 IDiag 1: E= -92.8833055832509 Delta-E= -0.002842708752 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.8833055832509 IErMin= 4 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.113D-01 0.427D-02 0.156D+00 0.851D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D-01 0.420D-02 0.154D+00 0.853D+00 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=1.95D-03 DE=-2.84D-03 OVMax= 2.66D-03 Cycle 5 Pass 1 IDiag 1: E= -92.8833922144910 Delta-E= -0.000086631240 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.8833922144910 IErMin= 5 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 9.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.286D-02-0.134D-01-0.614D-01-0.205D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D-02-0.134D-01-0.612D-01-0.204D+00 0.128D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=8.96D-04 DE=-8.66D-05 OVMax= 7.99D-04 Cycle 6 Pass 1 IDiag 1: E= -92.8833943246618 Delta-E= -0.000002110171 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.8833943246618 IErMin= 6 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 Coeff: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.20D-04 DE=-2.11D-06 OVMax= 8.54D-05 Cycle 7 Pass 1 IDiag 1: E= -92.8833943522157 Delta-E= -0.000000027554 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.8833943522157 IErMin= 7 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 Coeff-Com: 0.132D+01 Coeff: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 Coeff: 0.132D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.45D-05 DE=-2.76D-08 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: E= -92.8833943534437 Delta-E= -0.000000001228 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.8833943534437 IErMin= 8 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 Coeff-Com: -0.509D+00 0.142D+01 Coeff: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 Coeff: -0.509D+00 0.142D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=3.82D-06 DE=-1.23D-09 OVMax= 4.16D-06 Cycle 9 Pass 1 IDiag 1: E= -92.8833943534927 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.8833943534927 IErMin= 9 ErrMin= 6.19D-08 ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 Coeff-Com: 0.113D+00-0.358D+00 0.126D+01 Coeff: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 Coeff: 0.113D+00-0.358D+00 0.126D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=4.53D-07 DE=-4.90D-11 OVMax= 3.27D-07 Cycle 10 Pass 1 IDiag 1: E= -92.8833943534927 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.11D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -92.8833943534927 IErMin=10 ErrMin= 9.11D-09 ErrMax= 9.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 Coeff-Com: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 Coeff: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 Coeff: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=4.39D-08 DE= 5.68D-14 OVMax= 3.11D-08 SCF Done: E(ROHF) = -92.8833943535 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.267901561722D+01 PE=-2.653195264847D+02 EE= 5.581319955394D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:58:25 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 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.22D-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 4.04D-05 Largest valence mixing into a core orbital is 1.09D-04 Largest core mixing into a valence orbital is 4.04D-05 Range of M.O.s used for correlation: 3 33 NBasis= 33 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26 Singles contribution to E2= -0.2579353024D-16 Leave Link 801 at Mon Mar 25 23:58:25 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= 33363819 LASXX= 17016 LTotXX= 17016 LenRXX= 17016 LTotAB= 19855 MaxLAS= 97650 LenRXY= 97650 NonZer= 104625 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 835562 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= 33363819 LASXX= 17016 LTotXX= 17016 LenRXX= 97650 LTotAB= 13908 MaxLAS= 97650 LenRXY= 13908 NonZer= 104625 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 832454 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 = 0.1405093316D-01 E2= -0.3632423032D-01 alpha-beta T2 = 0.8080673814D-01 E2= -0.2112018414D+00 beta-beta T2 = 0.1405093316D-01 E2= -0.3632423032D-01 ANorm= 0.1053047295D+01 E2 = -0.2838503020D+00 EUMP2 = -0.93167244655491D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93167244655D+02 Leave Link 804 at Mon Mar 25 23:58:25 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=981222. 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= 561 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)= 0.85450307D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.4345612D-02 conv= 1.00D-05. RLE energy= -0.2778692790 E3= -0.24352686D-02 EROMP3= -0.93169679924D+02 E4(SDQ)= -0.68902032D-02 ROMP4(SDQ)= -0.93176570127D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27774054 E(Corr)= -93.161134893 NORM(A)= 0.10503889D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.5761692D-01 conv= 1.00D-05. RLE energy= -0.2783123281 DE(Corr)= -0.27994350 E(CORR)= -93.163337851 Delta=-2.20D-03 NORM(A)= 0.10503358D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.9620269D-01 conv= 1.00D-05. RLE energy= -0.2871334383 DE(Corr)= -0.28204525 E(CORR)= -93.165439601 Delta=-2.10D-03 NORM(A)= 0.10550112D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3317117D-01 conv= 1.00D-05. RLE energy= -0.2941440409 DE(Corr)= -0.28793728 E(CORR)= -93.171331633 Delta=-5.89D-03 NORM(A)= 0.10618395D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.7306870D-02 conv= 1.00D-05. RLE energy= -0.2923979781 DE(Corr)= -0.29415393 E(CORR)= -93.177548286 Delta=-6.22D-03 NORM(A)= 0.10601390D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.6111568D-02 conv= 1.00D-05. RLE energy= -0.2929519250 DE(Corr)= -0.29238063 E(CORR)= -93.175774988 Delta= 1.77D-03 NORM(A)= 0.10607901D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.0761581D-03 conv= 1.00D-05. RLE energy= -0.2929472211 DE(Corr)= -0.29295515 E(CORR)= -93.176349503 Delta=-5.75D-04 NORM(A)= 0.10607912D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.6624157D-04 conv= 1.00D-05. RLE energy= -0.2929557993 DE(Corr)= -0.29295670 E(CORR)= -93.176351057 Delta=-1.55D-06 NORM(A)= 0.10607941D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.7244901D-05 conv= 1.00D-05. RLE energy= -0.2929548690 DE(Corr)= -0.29295450 E(CORR)= -93.176348857 Delta= 2.20D-06 NORM(A)= 0.10607937D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1104379D-05 conv= 1.00D-05. RLE energy= -0.2929549033 DE(Corr)= -0.29295486 E(CORR)= -93.176349217 Delta=-3.59D-07 NORM(A)= 0.10607938D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.0457246D-06 conv= 1.00D-05. RLE energy= -0.2929549482 DE(Corr)= -0.29295491 E(CORR)= -93.176349267 Delta=-5.00D-08 NORM(A)= 0.10607938D+01 CI/CC converged in 11 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 8.05D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 6 6 10 10 -0.101355D+00 ABAB 7 7 9 9 -0.101355D+00 Largest amplitude= 1.01D-01 Time for triples= 12.39 seconds. T4(CCSD)= -0.12493249D-01 T5(CCSD)= 0.67489801D-03 CCSD(T)= -0.93188167617D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 15.6 (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) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 Alpha occ. eigenvalues -- -0.49243 -0.49243 Alpha virt. eigenvalues -- 0.18138 0.18978 0.18978 0.34318 0.67129 Alpha virt. eigenvalues -- 0.67129 0.74660 0.87440 0.93259 1.05108 Alpha virt. eigenvalues -- 1.05108 1.30410 1.32960 1.32960 1.33060 Alpha virt. eigenvalues -- 1.33060 1.68704 2.00565 2.00565 2.18817 Alpha virt. eigenvalues -- 2.18817 2.39249 2.89471 2.89471 3.17573 Alpha virt. eigenvalues -- 3.43586 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 1 1 C 1S 0.00016 0.99710 -0.14547 -0.12341 0.05768 2 2S -0.00059 0.01804 0.27570 0.25507 -0.12994 3 3S 0.00234 -0.00116 0.13326 0.23491 0.02272 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00068 -0.00066 0.21157 -0.32505 -0.26175 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00403 0.00297 -0.00426 -0.08683 0.04713 10 6D 0 -0.00157 0.00333 0.02510 0.00776 0.01127 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99743 -0.00108 -0.17861 0.06965 -0.10304 16 2S 0.01693 -0.00055 0.36333 -0.15397 0.23615 17 3S -0.00826 -0.00366 0.29452 -0.15618 0.33730 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00290 0.00032 -0.18796 -0.01678 0.50481 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00231 0.00155 -0.04301 -0.02814 0.31783 24 6D 0 0.00097 0.00020 0.02578 0.00024 -0.03169 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 29 3 H 1S 0.00136 -0.00254 0.04182 0.39882 0.11404 30 2S 0.00165 0.00214 -0.01392 0.07344 0.08913 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00048 -0.00181 0.01270 0.03868 -0.00237 6 7 8 9 10 O O V V V Eigenvalues -- -0.49243 -0.49243 0.18138 0.18978 0.18978 1 1 C 1S 0.00000 0.00000 0.09617 0.00000 0.00000 2 2S 0.00000 0.00000 -0.08423 0.00000 0.00000 3 3S 0.00000 0.00000 -1.60161 0.00000 0.00000 4 4PX 0.40268 0.00000 0.00000 0.34186 0.00000 5 4PY 0.00000 0.40268 0.00000 0.00000 0.34186 6 4PZ 0.00000 0.00000 0.21432 0.00000 0.00000 7 5PX 0.24657 0.00000 0.00000 0.79362 0.00000 8 5PY 0.00000 0.24657 0.00000 0.00000 0.79362 9 5PZ 0.00000 0.00000 1.02140 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.01873 0.00000 0.00000 11 6D+1 0.04337 0.00000 0.00000 -0.04486 0.00000 12 6D-1 0.00000 0.04337 0.00000 0.00000 -0.04486 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 -0.00866 0.00000 0.00000 16 2S 0.00000 0.00000 0.08881 0.00000 0.00000 17 3S 0.00000 0.00000 -0.32791 0.00000 0.00000 18 4PX 0.43058 0.00000 0.00000 -0.39154 0.00000 19 4PY 0.00000 0.43058 0.00000 0.00000 -0.39154 20 4PZ 0.00000 0.00000 -0.10671 0.00000 0.00000 21 5PX 0.27108 0.00000 0.00000 -0.68234 0.00000 22 5PY 0.00000 0.27108 0.00000 0.00000 -0.68234 23 5PZ 0.00000 0.00000 -0.06705 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00854 0.00000 0.00000 25 6D+1 -0.03950 0.00000 0.00000 -0.00386 0.00000 26 6D-1 0.00000 -0.03950 0.00000 0.00000 -0.00386 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 29 3 H 1S 0.00000 0.00000 0.07185 0.00000 0.00000 30 2S 0.00000 0.00000 2.32183 0.00000 0.00000 31 3PX 0.01719 0.00000 0.00000 0.04148 0.00000 32 3PY 0.00000 0.01719 0.00000 0.00000 0.04148 33 3PZ 0.00000 0.00000 0.02185 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.34318 0.67129 0.67129 0.74660 0.87440 1 1 C 1S 0.03189 0.00000 0.00000 -0.07371 0.00587 2 2S 0.06843 0.00000 0.00000 0.05487 0.13216 3 3S -2.24772 0.00000 0.00000 -1.50661 2.13922 4 4PX 0.00000 -0.99661 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.99661 0.00000 0.00000 6 4PZ 0.00021 0.00000 0.00000 0.01319 0.76185 7 5PX 0.00000 1.03164 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 1.03164 0.00000 0.00000 9 5PZ -2.51527 0.00000 0.00000 -2.46980 -1.28853 10 6D 0 -0.04814 0.00000 0.00000 -0.43341 0.09920 11 6D+1 0.00000 -0.02916 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.02916 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 -0.11346 0.00000 0.00000 -0.03480 0.05418 16 2S 0.05735 0.00000 0.00000 0.13195 -0.10552 17 3S 3.07401 0.00000 0.00000 2.50586 -0.46898 18 4PX 0.00000 -0.06172 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.06172 0.00000 0.00000 20 4PZ -0.11827 0.00000 0.00000 0.33954 -0.27408 21 5PX 0.00000 0.02022 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.02022 0.00000 0.00000 23 5PZ -1.11215 0.00000 0.00000 -1.10631 1.51260 24 6D 0 0.06561 0.00000 0.00000 0.11234 0.04836 25 6D+1 0.00000 0.08341 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.08341 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 29 3 H 1S 0.42183 0.00000 0.00000 -0.91443 -0.29467 30 2S -1.26068 0.00000 0.00000 -0.30723 -1.27826 31 3PX 0.00000 -0.04475 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 -0.04475 0.00000 0.00000 33 3PZ 0.01602 0.00000 0.00000 0.23646 -0.16201 16 17 18 19 20 V V V V V Eigenvalues -- 0.93259 1.05108 1.05108 1.30410 1.32960 1 1 C 1S 0.00579 0.00000 0.00000 -0.04169 0.00000 2 2S -1.56841 0.00000 0.00000 0.47300 0.00000 3 3S 2.41425 0.00000 0.00000 -0.75218 0.00000 4 4PX 0.00000 0.00000 0.21714 0.00000 0.04160 5 4PY 0.00000 0.21714 0.00000 0.00000 0.00000 6 4PZ 0.21223 0.00000 0.00000 0.53510 0.00000 7 5PX 0.00000 0.00000 -0.66955 0.00000 0.39309 8 5PY 0.00000 -0.66955 0.00000 0.00000 0.00000 9 5PZ -1.50727 0.00000 0.00000 0.63923 0.00000 10 6D 0 0.22363 0.00000 0.00000 -0.32964 0.00000 11 6D+1 0.00000 0.00000 -0.28767 0.00000 0.61061 12 6D-1 0.00000 -0.28767 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 -0.05243 0.00000 0.00000 0.05907 0.00000 16 2S 0.10964 0.00000 0.00000 -0.31667 0.00000 17 3S 0.36917 0.00000 0.00000 -0.07875 0.00000 18 4PX 0.00000 0.00000 -0.94032 0.00000 -0.30317 19 4PY 0.00000 -0.94032 0.00000 0.00000 0.00000 20 4PZ 0.22491 0.00000 0.00000 0.70096 0.00000 21 5PX 0.00000 0.00000 1.37158 0.00000 -0.25467 22 5PY 0.00000 1.37158 0.00000 0.00000 0.00000 23 5PZ -0.52926 0.00000 0.00000 -0.41902 0.00000 24 6D 0 -0.08248 0.00000 0.00000 0.18752 0.00000 25 6D+1 0.00000 0.00000 -0.00444 0.00000 -0.11119 26 6D-1 0.00000 -0.00444 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 29 3 H 1S -0.11198 0.00000 0.00000 0.92514 0.00000 30 2S -1.85192 0.00000 0.00000 0.10923 0.00000 31 3PX 0.00000 0.00000 -0.06807 0.00000 -0.59342 32 3PY 0.00000 -0.06807 0.00000 0.00000 0.00000 33 3PZ -0.29109 0.00000 0.00000 -0.23153 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.32960 1.33060 1.33060 1.68704 2.00565 1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000 2 2S 0.00000 0.00000 0.00000 -0.47316 0.00000 3 3S 0.00000 0.00000 0.00000 -2.81981 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.28899 5 4PY 0.04160 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.25191 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.23117 8 5PY 0.39309 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -3.37329 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.62113 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.68116 12 6D-1 0.61061 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.93962 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.93962 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 -0.03198 0.00000 16 2S 0.00000 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0.00000 21 5PX 0.00796 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00796 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 0.00143 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00143 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 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 3PX -0.00069 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.00069 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.42355 17 3S 0.33490 0.44996 18 4PX 0.00000 0.00000 0.37080 19 4PY 0.00000 0.00000 0.00000 0.37080 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.58090 21 5PX 0.00000 0.00000 0.12190 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.12190 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.17648 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 29 3 H 1S -0.00024 -0.00132 0.00000 0.00000 -0.00091 30 2S 0.00091 0.00673 0.00000 0.00000 -0.00659 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 33 3PZ -0.00002 -0.00040 0.00000 0.00000 0.00010 21 22 23 24 25 21 5PX 0.14697 22 5PY 0.00000 0.14697 23 5PZ 0.00000 0.00000 0.20732 24 6D 0 0.00000 0.00000 0.00000 0.00334 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00312 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 29 3 H 1S 0.00000 0.00000 -0.00748 -0.00010 0.00000 30 2S 0.00000 0.00000 -0.01790 -0.00030 0.00000 31 3PX 0.00032 0.00000 0.00000 0.00000 0.00001 32 3PY 0.00000 0.00032 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00080 0.00002 0.00000 26 27 28 29 30 26 6D-1 0.00312 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.00000 0.34764 30 2S 0.00000 0.00000 0.00000 0.05324 0.02708 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 3PX 0.00059 32 3PY 0.00000 0.00059 33 3PZ 0.00000 0.00000 0.00333 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99865 0.99933 0.99933 0.00000 2 2S 0.68827 0.34414 0.34414 0.00000 3 3S 0.44384 0.22192 0.22192 0.00000 4 4PX 0.56110 0.28055 0.28055 0.00000 5 4PY 0.56110 0.28055 0.28055 0.00000 6 4PZ 0.81244 0.40622 0.40622 0.00000 7 5PX 0.36098 0.18049 0.18049 0.00000 8 5PY 0.36098 0.18049 0.18049 0.00000 9 5PZ 0.13060 0.06530 0.06530 0.00000 10 6D 0 0.01773 0.00887 0.00887 0.00000 11 6D+1 0.02518 0.01259 0.01259 0.00000 12 6D-1 0.02518 0.01259 0.01259 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 1.99930 0.99965 0.99965 0.00000 16 2S 0.83023 0.41511 0.41511 0.00000 17 3S 0.81693 0.40846 0.40846 0.00000 18 4PX 0.59988 0.29994 0.29994 0.00000 19 4PY 0.59988 0.29994 0.29994 0.00000 20 4PZ 0.93385 0.46692 0.46692 0.00000 21 5PX 0.43021 0.21510 0.21510 0.00000 22 5PY 0.43021 0.21510 0.21510 0.00000 23 5PZ 0.46029 0.23015 0.23015 0.00000 24 6D 0 0.01539 0.00769 0.00769 0.00000 25 6D+1 0.01663 0.00832 0.00832 0.00000 26 6D-1 0.01663 0.00832 0.00832 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.71039 0.35519 0.35519 0.00000 30 2S 0.11570 0.05785 0.05785 0.00000 31 3PX 0.00603 0.00301 0.00301 0.00000 32 3PY 0.00603 0.00301 0.00301 0.00000 33 3PZ 0.02638 0.01319 0.01319 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.558122 1.023085 0.404855 2 N 1.023085 6.152363 -0.026038 3 H 0.404855 -0.026038 0.485712 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 0.013939 0.000000 2 N -0.149410 0.000000 3 H 0.135472 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 0.149410 0.000000 2 N -0.149410 0.000000 Electronic spatial extent (au): = 49.2070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.1414 Tot= 3.1414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7142 YY= -11.7142 ZZ= -9.4822 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7440 YY= -0.7440 ZZ= 1.4880 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3871 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2220 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2220 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.1508 YYYY= -11.1508 ZZZZ= -34.1002 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7169 XXZZ= -8.7086 YYZZ= -8.7086 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.394391696004D+01 E-N=-2.653195264496D+02 KE= 9.267901561722D+01 Symmetry A1 KE= 8.730403922720D+01 Symmetry A2 KE= 9.458904349830D-52 Symmetry B1 KE= 2.687488195009D+00 Symmetry B2 KE= 2.687488195009D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.603067 22.132262 2 O -11.297761 16.022421 3 O -1.236677 2.258124 4 O -0.807365 1.280815 5 O -0.577317 1.958398 6 O -0.492434 1.343744 7 O -0.492434 1.343744 8 V 0.181383 0.672607 9 V 0.189782 1.295802 10 V 0.189782 1.295802 11 V 0.343185 1.029544 12 V 0.671286 1.964216 13 V 0.671286 1.964216 14 V 0.746604 1.768888 15 V 0.874401 1.803576 16 V 0.932589 2.043602 17 V 1.051079 2.781572 18 V 1.051079 2.781572 19 V 1.304105 3.553804 20 V 1.329601 2.070401 21 V 1.329601 2.070401 22 V 1.330601 1.915010 23 V 1.330601 1.915010 24 V 1.687045 3.000374 25 V 2.005648 2.820718 26 V 2.005648 2.820718 27 V 2.188167 2.959404 28 V 2.188167 2.959404 29 V 2.392491 3.917291 30 V 2.894713 3.804969 31 V 2.894713 3.804969 32 V 3.175727 5.036042 33 V 3.435863 5.766018 Total kinetic energy from orbitals= 9.267901561722D+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 Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1N1\LOOS\25-Mar-2019\ 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\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\Stat e=1-SG\HF=-92.8833944\MP2=-93.1672447\MP3=-93.1696799\PUHF=-92.8833944 \PMP2-0=-93.1672447\MP4SDQ=-93.1765701\CCSD=-93.1763493\CCSD(T)=-93.18 81676\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:59:08 2019.