Entering Gaussian System, Link 0=g09 Input=C2H4.inp Output=C2H4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-188206.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 188207. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 12:19:50 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 RCC H 1 RCH 2 HCC H 1 RCH 2 HCC 3 180. 0 H 2 RCH 1 HCC 3 0. 0 H 2 RCH 1 HCC 3 180. 0 Variables: RCC 1.32719 RCH 1.08577 HCC 121.95018 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Mar 26 12:19:50 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 6 0 0.000000 0.000000 1.327189 3 1 0 0.921289 0.000000 -0.574572 4 1 0 -0.921289 0.000000 -0.574572 5 1 0 0.921289 0.000000 1.901761 6 1 0 -0.921289 0.000000 1.901761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327189 0.000000 3 H 1.085775 2.113165 0.000000 4 H 1.085775 2.113165 1.842578 0.000000 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663594 2 6 0 0.000000 0.000000 -0.663594 3 1 0 0.000000 0.921289 1.238166 4 1 0 0.000000 -0.921289 1.238166 5 1 0 0.000000 0.921289 -1.238166 6 1 0 0.000000 -0.921289 -1.238166 --------------------------------------------------------------------- Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 Leave Link 202 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 84 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.254011736008 0.7610000000D+00 0.1000000000D+01 Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.254011736008 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.254011736008 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.254011736008 0.9059000000D+00 0.1000000000D+01 Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.254011736008 0.1285000000D+00 0.1000000000D+01 Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.254011736008 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.254011736008 0.3827000000D+00 0.1000000000D+01 Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.254011736008 0.1209000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.254011736008 0.1097000000D+01 0.1000000000D+01 Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.254011736008 0.3180000000D+00 0.1000000000D+01 Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.254011736008 0.7610000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.740983911482 2.339795424280 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.740983911482 2.339795424280 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.740983911482 2.339795424280 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.740983911482 2.339795424280 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.740983911482 2.339795424280 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.740983911482 2.339795424280 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.740983911482 2.339795424280 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.740983911482 2.339795424280 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.740983911482 2.339795424280 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.740983911482 2.339795424280 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.740983911482 2.339795424280 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.740983911482 2.339795424280 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 33 S 3 bf 89 - 89 0.000000000000 1.740983911482 -2.339795424280 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 34 S 1 bf 90 - 90 0.000000000000 1.740983911482 -2.339795424280 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 35 S 1 bf 91 - 91 0.000000000000 1.740983911482 -2.339795424280 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 36 P 1 bf 92 - 94 0.000000000000 1.740983911482 -2.339795424280 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 37 P 1 bf 95 - 97 0.000000000000 1.740983911482 -2.339795424280 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 38 D 1 bf 98 - 102 0.000000000000 1.740983911482 -2.339795424280 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.740983911482 -2.339795424280 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.740983911482 -2.339795424280 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.740983911482 -2.339795424280 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.740983911482 -2.339795424280 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.740983911482 -2.339795424280 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.740983911482 -2.339795424280 0.1057000000D+01 0.1000000000D+01 There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 7 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 19 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of B1U symmetry. There are 19 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 7 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 23 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 116 basis functions, 172 primitive gaussians, 130 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4056044609 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 12:19:51 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. One-electron integral symmetry used in STVInt NBasis= 116 RedAO= T EigKep= 8.84D-04 NBF= 23 7 11 17 7 23 17 11 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 7 23 17 11 Leave Link 302 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -78.2623178651303 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (AG) (B3G) (B1U) (B1U) (AU) (B3U) (B3G) (AG) (B2U) (B3G) (B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B1U) (B3G) (B3U) (AG) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) (B1G) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G) (B1U) (B2U) (B1U) (B3G) (B2G) (B1U) (B3U) (AU) (AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3G) (B3U) (AG) (B1G) (B3G) (B1U) (B3U) (B2G) (B1U) (B2U) (AG) (AU) (B1U) (B2G) (B3U) (B3G) (AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (B2U) (AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Mar 26 12:19:52 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=26071252. IVT= 71666 IEndB= 71666 NGot= 33554432 MDV= 27559017 LenX= 27559017 LenY= 27541676 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -77.9091024222013 DIIS: error= 6.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -77.9091024222013 IErMin= 1 ErrMin= 6.52D-02 ErrMax= 6.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-01 BMatP= 2.20D-01 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.41D-03 MaxDP=4.84D-02 OVMax= 1.61D-01 Cycle 2 Pass 1 IDiag 1: E= -78.0409195699587 Delta-E= -0.131817147757 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -78.0409195699587 IErMin= 2 ErrMin= 2.31D-02 ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.20D-01 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 Coeff-Com: 0.194D+00 0.806D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.149D+00 0.851D+00 Gap= 0.550 Goal= None Shift= 0.000 RMSDP=8.40D-04 MaxDP=1.84D-02 DE=-1.32D-01 OVMax= 5.39D-02 Cycle 3 Pass 1 IDiag 1: E= -78.0626913642878 Delta-E= -0.021771794329 Rises=F Damp=F DIIS: error= 6.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -78.0626913642878 IErMin= 3 ErrMin= 6.42D-03 ErrMax= 6.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.46D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02 Coeff-Com: -0.266D-01 0.126D+00 0.901D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D-01 0.118D+00 0.907D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=2.42D-03 DE=-2.18D-02 OVMax= 1.13D-02 Cycle 4 Pass 1 IDiag 1: E= -78.0637818333158 Delta-E= -0.001090469028 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -78.0637818333158 IErMin= 4 ErrMin= 6.61D-04 ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: 0.360D-02-0.336D-01-0.165D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.357D-02-0.333D-01-0.163D+00 0.119D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=4.52D-04 DE=-1.09D-03 OVMax= 1.64D-03 Cycle 5 Pass 1 IDiag 1: E= -78.0637975402924 Delta-E= -0.000015706977 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -78.0637975402924 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 7.77D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.487D-03-0.162D-02-0.133D-01-0.152D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.487D-03-0.162D-02-0.133D-01-0.151D+00 0.117D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.29D-04 DE=-1.57D-05 OVMax= 4.03D-04 Cycle 6 Pass 1 IDiag 1: E= -78.0637981492771 Delta-E= -0.000000608985 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -78.0637981492771 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01 Coeff: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.35D-05 DE=-6.09D-07 OVMax= 4.08D-05 Cycle 7 Pass 1 IDiag 1: E= -78.0637981581956 Delta-E= -0.000000008918 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -78.0637981581956 IErMin= 7 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00 Coeff-Com: 0.128D+01 Coeff: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00 Coeff: 0.128D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.08D-06 DE=-8.92D-09 OVMax= 9.41D-06 Cycle 8 Pass 1 IDiag 1: E= -78.0637981584964 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -78.0637981584964 IErMin= 8 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01 Coeff-Com: -0.407D+00 0.133D+01 Coeff: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01 Coeff: -0.407D+00 0.133D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.85D-07 DE=-3.01D-10 OVMax= 1.63D-06 Cycle 9 Pass 1 IDiag 1: E= -78.0637981585031 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -78.0637981585031 IErMin= 9 ErrMin= 4.51D-08 ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01 Coeff-Com: 0.808D-01-0.343D+00 0.128D+01 Coeff: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01 Coeff: 0.808D-01-0.343D+00 0.128D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=8.33D-08 DE=-6.68D-12 OVMax= 1.80D-07 SCF Done: E(ROHF) = -78.0637981585 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.792806563563D+01 PE=-2.480809608396D+02 EE= 5.868349258455D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 12:19:54 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.10D-04 Largest core mixing into a valence orbital is 3.69D-05 Largest valence mixing into a core orbital is 2.10D-04 Largest core mixing into a valence orbital is 3.69D-05 Range of M.O.s used for correlation: 3 116 NBasis= 116 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 114 NOA= 6 NOB= 6 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10275840D+02 **** Warning!!: The largest beta MO coefficient is 0.10275840D+02 Singles contribution to E2= -0.9270193513D-15 Leave Link 801 at Tue Mar 26 12:19:56 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 6 LenV= 32999219 LASXX= 549213 LTotXX= 549213 LenRXX= 1117599 LTotAB= 568386 MaxLAS= 2080728 LenRXY= 0 NonZer= 1666812 LenScr= 2949120 LnRSAI= 2080728 LnScr1= 3604480 LExtra= 0 Total= 9751927 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 6. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 6 LenV= 32999219 LASXX= 549213 LTotXX= 549213 LenRXX= 1058158 LTotAB= 508945 MaxLAS= 2080728 LenRXY= 0 NonZer= 1607371 LenScr= 2949120 LnRSAI= 2080728 LnScr1= 3604480 LExtra= 0 Total= 9692486 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1252934652D-01 E2= -0.3543232469D-01 alpha-beta T2 = 0.8755817783D-01 E2= -0.2644862830D+00 beta-beta T2 = 0.1252934652D-01 E2= -0.3543232469D-01 ANorm= 0.1054806556D+01 E2 = -0.3353509324D+00 EUMP2 = -0.78399149090865D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.78063798159D+02 E(PMP2)= -0.78399149091D+02 Leave Link 804 at Tue Mar 26 12:20:00 2019, MaxMem= 33554432 cpu: 3.6 (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=26001348. 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= 6786 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= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= 0.31026703D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.1691516D-02 conv= 1.00D-05. RLE energy= -0.3268129084 E3= -0.22265622D-01 EROMP3= -0.78421414713D+02 E4(SDQ)= -0.21579954D-02 ROMP4(SDQ)= -0.78423572708D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32658985 E(Corr)= -78.390388010 NORM(A)= 0.10513073D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.7236767D-01 conv= 1.00D-05. RLE energy= -0.3328530212 DE(Corr)= -0.34840533 E(CORR)= -78.412203492 Delta=-2.18D-02 NORM(A)= 0.10535878D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.9591603D-01 conv= 1.00D-05. RLE energy= -0.3441185364 DE(Corr)= -0.35080972 E(CORR)= -78.414607875 Delta=-2.40D-03 NORM(A)= 0.10587650D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.8664878D-01 conv= 1.00D-05. RLE energy= -0.3565274198 DE(Corr)= -0.35408348 E(CORR)= -78.417881637 Delta=-3.27D-03 NORM(A)= 0.10664120D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.9117130D-02 conv= 1.00D-05. RLE energy= -0.3596489511 DE(Corr)= -0.35871755 E(CORR)= -78.422515705 Delta=-4.63D-03 NORM(A)= 0.10687023D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.1821832D-03 conv= 1.00D-05. RLE energy= -0.3599143399 DE(Corr)= -0.35981060 E(CORR)= -78.423608763 Delta=-1.09D-03 NORM(A)= 0.10689279D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 7.3843731D-04 conv= 1.00D-05. RLE energy= -0.3599107546 DE(Corr)= -0.35991147 E(CORR)= -78.423709628 Delta=-1.01D-04 NORM(A)= 0.10689315D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.1388954D-04 conv= 1.00D-05. RLE energy= -0.3599124927 DE(Corr)= -0.35991326 E(CORR)= -78.423711419 Delta=-1.79D-06 NORM(A)= 0.10689306D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 5.2288061D-05 conv= 1.00D-05. RLE energy= -0.3599119968 DE(Corr)= -0.35991198 E(CORR)= -78.423710136 Delta= 1.28D-06 NORM(A)= 0.10689307D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.4567423D-05 conv= 1.00D-05. RLE energy= -0.3599121256 DE(Corr)= -0.35991223 E(CORR)= -78.423710391 Delta=-2.54D-07 NORM(A)= 0.10689305D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.2969470D-06 conv= 1.00D-05. RLE energy= -0.3599121595 DE(Corr)= -0.35991214 E(CORR)= -78.423710302 Delta= 8.91D-08 NORM(A)= 0.10689305D+01 CI/CC converged in 11 iterations to DelEn= 8.91D-08 Conv= 1.00D-07 ErrA1= 4.30D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 8 8 9 9 -0.117503D+00 Largest amplitude= 1.18D-01 Time for triples= 820.73 seconds. T4(CCSD)= -0.15351885D-01 T5(CCSD)= 0.41037762D-03 CCSD(T)= -0.78438651809D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 14:36:26 2019, MaxMem= 33554432 cpu: 841.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (AG) (B1U) (B1G) (B3G) (B1U) (AU) (B3G) (B3U) (AG) (B3G) (B2U) (B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B1U) (B1U) (AG) (B3G) (AG) (B3U) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) (B1G) (B3G) (B2U) (B3U) (B1G) (AG) (AU) (AG) (B2G) (B1U) (B2U) (B3G) (B1U) (B2G) (B1U) (B3U) (AU) (AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3G) (B3U) (B1G) (B3G) (AG) (B1U) (B3U) (B2G) (B1U) (B2U) (AU) (AG) (B1U) (B2G) (B3U) (B3G) (AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (AU) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010 Alpha occ. eigenvalues -- -0.58923 -0.50331 -0.37786 Alpha virt. eigenvalues -- 0.15294 0.15911 0.18643 0.19076 0.24152 Alpha virt. eigenvalues -- 0.36913 0.37465 0.43825 0.44598 0.48663 Alpha virt. eigenvalues -- 0.56604 0.59003 0.59309 0.63602 0.63728 Alpha virt. eigenvalues -- 0.67907 0.69479 0.79762 0.82944 0.84700 Alpha virt. eigenvalues -- 0.87495 0.98701 1.08670 1.10390 1.18078 Alpha virt. eigenvalues -- 1.21124 1.21640 1.23518 1.29507 1.31881 Alpha virt. eigenvalues -- 1.38060 1.47260 1.48278 1.55072 1.58330 Alpha virt. eigenvalues -- 1.61024 1.61175 1.80557 1.82075 1.88993 Alpha virt. eigenvalues -- 2.32102 2.36561 2.55235 2.55673 2.61240 Alpha virt. eigenvalues -- 2.63931 2.72009 2.73948 2.89675 2.94537 Alpha virt. eigenvalues -- 3.07871 3.09388 3.09612 3.10768 3.11902 Alpha virt. eigenvalues -- 3.14156 3.16422 3.19950 3.23246 3.35254 Alpha virt. eigenvalues -- 3.40507 3.40647 3.42206 3.48754 3.49390 Alpha virt. eigenvalues -- 3.52795 3.58053 3.61004 3.72388 3.78269 Alpha virt. eigenvalues -- 3.91617 3.92994 3.94014 4.01417 4.01685 Alpha virt. eigenvalues -- 4.05386 4.13204 4.18663 4.22037 4.22709 Alpha virt. eigenvalues -- 4.28022 4.32535 4.35564 4.38979 4.44662 Alpha virt. eigenvalues -- 4.54656 4.67294 4.86008 4.87506 4.90959 Alpha virt. eigenvalues -- 4.94599 5.00766 5.10372 5.20802 5.21257 Alpha virt. eigenvalues -- 5.35641 5.37955 5.43373 5.52126 5.53358 Alpha virt. eigenvalues -- 5.64714 5.76040 6.26849 6.34553 6.39184 Alpha virt. eigenvalues -- 6.82274 11.72814 14.79157 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010 1 1 C 1S 0.69181 0.69226 -0.14556 -0.10989 0.00000 2 2S -0.00530 -0.00460 0.34701 0.27596 0.00000 3 3S 0.02940 0.02923 0.07206 0.05810 0.00000 4 4S 0.00247 0.00397 0.12896 0.18543 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.17413 7 5PZ 0.00010 0.00054 -0.06425 0.08904 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.20814 10 6PZ -0.00039 -0.00356 -0.05109 0.10378 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.07533 13 7PZ 0.00023 -0.00145 -0.00553 0.02062 0.00000 14 8D 0 0.00019 0.00065 0.01262 -0.00062 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00476 17 8D+2 -0.00035 -0.00045 -0.00666 -0.00941 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00026 0.00163 0.00938 0.00146 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00433 22 9D+2 -0.00016 0.00112 -0.00950 -0.01802 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00023 -0.00073 -0.00734 -0.00358 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00502 27 10F+2 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0.00000 116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.02287 92 4PX 0.00000 0.00005 93 4PY 0.00000 0.00000 0.00043 94 4PZ 0.00000 0.00000 0.00000 0.00019 95 5PX 0.00000 0.00008 0.00000 0.00000 0.00035 96 5PY 0.00000 0.00000 0.00022 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000 98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 103 6 H 1S -0.00188 0.00000 0.00000 0.00000 0.00000 104 2S -0.00755 0.00000 -0.00001 0.00000 0.00000 105 3S -0.00675 0.00000 -0.00003 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 110 5PY 0.00008 0.00000 0.00001 0.00000 0.00000 111 5PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 6D+2 0.00002 102 6D-2 0.00000 0.00001 103 6 H 1S 0.00000 0.00000 0.07458 104 2S 0.00000 0.00000 0.07444 0.15240 105 3S 0.00000 0.00000 0.01425 0.04461 0.02287 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PX 0.00005 107 4PY 0.00000 0.00043 108 4PZ 0.00000 0.00000 0.00019 109 5PX 0.00008 0.00000 0.00000 0.00035 110 5PY 0.00000 0.00022 0.00000 0.00000 0.00049 111 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000 112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 5PZ 0.00024 112 6D 0 0.00000 0.00001 113 6D+1 0.00000 0.00000 0.00001 114 6D-1 0.00000 0.00000 0.00000 0.00003 115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002 116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 116 6D-2 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96417 0.98209 0.98209 0.00000 2 2S 0.82529 0.41264 0.41264 0.00000 3 3S 0.15831 0.07915 0.07915 0.00000 4 4S 0.35279 0.17640 0.17640 0.00000 5 5PX 0.20007 0.10003 0.10003 0.00000 6 5PY 0.28485 0.14242 0.14242 0.00000 7 5PZ 0.31920 0.15960 0.15960 0.00000 8 6PX 0.42661 0.21330 0.21330 0.00000 9 6PY 0.53173 0.26586 0.26586 0.00000 10 6PZ 0.51175 0.25588 0.25588 0.00000 11 7PX 0.33103 0.16551 0.16551 0.00000 12 7PY 0.19326 0.09663 0.09663 0.00000 13 7PZ 0.09110 0.04555 0.04555 0.00000 14 8D 0 0.00599 0.00299 0.00299 0.00000 15 8D+1 0.00316 0.00158 0.00158 0.00000 16 8D-1 0.00768 0.00384 0.00384 0.00000 17 8D+2 0.00271 0.00135 0.00135 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00313 0.00156 0.00156 0.00000 20 9D+1 0.01696 0.00848 0.00848 0.00000 21 9D-1 0.03592 0.01796 0.01796 0.00000 22 9D+2 0.00768 0.00384 0.00384 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00178 0.00089 0.00089 0.00000 25 10F+1 0.00194 0.00097 0.00097 0.00000 26 10F-1 0.00151 0.00075 0.00075 0.00000 27 10F+2 0.00096 0.00048 0.00048 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00003 0.00002 0.00002 0.00000 30 10F-3 0.00048 0.00024 0.00024 0.00000 31 2 C 1S 1.96417 0.98209 0.98209 0.00000 32 2S 0.82529 0.41264 0.41264 0.00000 33 3S 0.15831 0.07915 0.07915 0.00000 34 4S 0.35279 0.17640 0.17640 0.00000 35 5PX 0.20007 0.10003 0.10003 0.00000 36 5PY 0.28485 0.14242 0.14242 0.00000 37 5PZ 0.31920 0.15960 0.15960 0.00000 38 6PX 0.42661 0.21330 0.21330 0.00000 39 6PY 0.53173 0.26586 0.26586 0.00000 40 6PZ 0.51175 0.25588 0.25588 0.00000 41 7PX 0.33103 0.16551 0.16551 0.00000 42 7PY 0.19326 0.09663 0.09663 0.00000 43 7PZ 0.09110 0.04555 0.04555 0.00000 44 8D 0 0.00599 0.00299 0.00299 0.00000 45 8D+1 0.00316 0.00158 0.00158 0.00000 46 8D-1 0.00768 0.00384 0.00384 0.00000 47 8D+2 0.00271 0.00135 0.00135 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00313 0.00156 0.00156 0.00000 50 9D+1 0.01696 0.00848 0.00848 0.00000 51 9D-1 0.03592 0.01796 0.01796 0.00000 52 9D+2 0.00768 0.00384 0.00384 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00178 0.00089 0.00089 0.00000 55 10F+1 0.00194 0.00097 0.00097 0.00000 56 10F-1 0.00151 0.00075 0.00075 0.00000 57 10F+2 0.00096 0.00048 0.00048 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00003 0.00002 0.00002 0.00000 60 10F-3 0.00048 0.00024 0.00024 0.00000 61 3 H 1S 0.26618 0.13309 0.13309 0.00000 62 2S 0.46807 0.23404 0.23404 0.00000 63 3S 0.09897 0.04949 0.04949 0.00000 64 4PX 0.00106 0.00053 0.00053 0.00000 65 4PY 0.00541 0.00270 0.00270 0.00000 66 4PZ 0.00257 0.00129 0.00129 0.00000 67 5PX 0.00843 0.00421 0.00421 0.00000 68 5PY 0.00384 0.00192 0.00192 0.00000 69 5PZ 0.00333 0.00166 0.00166 0.00000 70 6D 0 0.00055 0.00027 0.00027 0.00000 71 6D+1 0.00027 0.00013 0.00013 0.00000 72 6D-1 0.00051 0.00025 0.00025 0.00000 73 6D+2 0.00043 0.00021 0.00021 0.00000 74 6D-2 0.00035 0.00017 0.00017 0.00000 75 4 H 1S 0.26618 0.13309 0.13309 0.00000 76 2S 0.46807 0.23404 0.23404 0.00000 77 3S 0.09897 0.04949 0.04949 0.00000 78 4PX 0.00106 0.00053 0.00053 0.00000 79 4PY 0.00541 0.00270 0.00270 0.00000 80 4PZ 0.00257 0.00129 0.00129 0.00000 81 5PX 0.00843 0.00421 0.00421 0.00000 82 5PY 0.00384 0.00192 0.00192 0.00000 83 5PZ 0.00333 0.00166 0.00166 0.00000 84 6D 0 0.00055 0.00027 0.00027 0.00000 85 6D+1 0.00027 0.00013 0.00013 0.00000 86 6D-1 0.00051 0.00025 0.00025 0.00000 87 6D+2 0.00043 0.00021 0.00021 0.00000 88 6D-2 0.00035 0.00017 0.00017 0.00000 89 5 H 1S 0.26618 0.13309 0.13309 0.00000 90 2S 0.46807 0.23404 0.23404 0.00000 91 3S 0.09897 0.04949 0.04949 0.00000 92 4PX 0.00106 0.00053 0.00053 0.00000 93 4PY 0.00541 0.00270 0.00270 0.00000 94 4PZ 0.00257 0.00129 0.00129 0.00000 95 5PX 0.00843 0.00421 0.00421 0.00000 96 5PY 0.00384 0.00192 0.00192 0.00000 97 5PZ 0.00333 0.00166 0.00166 0.00000 98 6D 0 0.00055 0.00027 0.00027 0.00000 99 6D+1 0.00027 0.00013 0.00013 0.00000 100 6D-1 0.00051 0.00025 0.00025 0.00000 101 6D+2 0.00043 0.00021 0.00021 0.00000 102 6D-2 0.00035 0.00017 0.00017 0.00000 103 6 H 1S 0.26618 0.13309 0.13309 0.00000 104 2S 0.46807 0.23404 0.23404 0.00000 105 3S 0.09897 0.04949 0.04949 0.00000 106 4PX 0.00106 0.00053 0.00053 0.00000 107 4PY 0.00541 0.00270 0.00270 0.00000 108 4PZ 0.00257 0.00129 0.00129 0.00000 109 5PX 0.00843 0.00421 0.00421 0.00000 110 5PY 0.00384 0.00192 0.00192 0.00000 111 5PZ 0.00333 0.00166 0.00166 0.00000 112 6D 0 0.00055 0.00027 0.00027 0.00000 113 6D+1 0.00027 0.00013 0.00013 0.00000 114 6D-1 0.00051 0.00025 0.00025 0.00000 115 6D+2 0.00043 0.00021 0.00021 0.00000 116 6D-2 0.00035 0.00017 0.00017 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900130 0.632674 0.419373 0.419373 -0.045739 -0.045739 2 C 0.632674 4.900130 -0.045739 -0.045739 0.419373 0.419373 3 H 0.419373 -0.045739 0.519077 -0.032308 -0.005384 0.004944 4 H 0.419373 -0.045739 -0.032308 0.519077 0.004944 -0.005384 5 H -0.045739 0.419373 -0.005384 0.004944 0.519077 -0.032308 6 H -0.045739 0.419373 0.004944 -0.005384 -0.032308 0.519077 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.280074 0.000000 2 C -0.280074 0.000000 3 H 0.140037 0.000000 4 H 0.140037 0.000000 5 H 0.140037 0.000000 6 H 0.140037 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 0.000000 0.000000 2 C 0.000000 0.000000 Electronic spatial extent (au): = 82.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8636 YY= -12.3958 ZZ= -12.0791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4174 YY= 1.0504 ZZ= 1.3671 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.2036 YYYY= -26.7375 ZZZZ= -67.6840 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4219 XXZZ= -15.4343 YYZZ= -13.0152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.340560446093D+01 E-N=-2.480809605109D+02 KE= 7.792806563563D+01 Symmetry AG KE= 3.755972627120D+01 Symmetry B1G KE= 1.397277886752D-32 Symmetry B2G KE=-2.474060064996D-20 Symmetry B3G KE= 2.086195289980D+00 Symmetry AU KE= 1.977140048849D-21 Symmetry B1U KE= 3.450840561144D+01 Symmetry B2U KE= 1.852946111840D+00 Symmetry B3U KE= 1.920792351165D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.229869 16.007047 2 (B1U)--O -11.228104 16.026710 3 (AG)--O -1.033416 1.495223 4 (B1U)--O -0.791061 1.227493 5 (B2U)--O -0.640099 0.926473 6 (AG)--O -0.589227 1.277593 7 (B3G)--O -0.503315 1.043098 8 (B3U)--O -0.377864 0.960396 9 (B2G)--V 0.152942 0.887587 10 (AG)--V 0.159105 0.414705 11 (B1U)--V 0.186425 0.460151 12 (B2U)--V 0.190759 0.427381 13 (B3G)--V 0.241522 0.410931 14 (B1U)--V 0.369128 0.524460 15 (AG)--V 0.374650 0.591488 16 (B2U)--V 0.438248 0.781234 17 (B3U)--V 0.445984 0.923982 18 (AG)--V 0.486629 0.859258 19 (B2G)--V 0.566039 1.364810 20 (B1U)--V 0.590030 1.034855 21 (B2U)--V 0.593088 1.221931 22 (AG)--V 0.636015 1.486371 23 (B1U)--V 0.637277 1.460724 24 (B1G)--V 0.679073 0.949001 25 (B3G)--V 0.694787 1.339372 26 (B1U)--V 0.797622 1.909964 27 (AU)--V 0.829442 1.058148 28 (B3G)--V 0.846996 1.285560 29 (B3U)--V 0.874954 1.164762 30 (AG)--V 0.987007 1.266773 31 (B3G)--V 1.086704 1.309472 32 (B2U)--V 1.103895 1.388691 33 (B2G)--V 1.180779 1.477211 34 (AG)--V 1.211238 1.516498 35 (B1G)--V 1.216400 1.368749 36 (B3U)--V 1.235178 1.494236 37 (B1U)--V 1.295074 1.910896 38 (B2U)--V 1.318814 1.728845 39 (B2G)--V 1.380598 1.662514 40 (B2U)--V 1.472597 2.001984 41 (B1U)--V 1.482776 2.404744 42 (AG)--V 1.550715 1.920176 43 (B3G)--V 1.583303 2.471008 44 (AU)--V 1.610241 1.811457 45 (B1U)--V 1.611747 1.949984 46 (B1U)--V 1.805567 3.321863 47 (AG)--V 1.820752 3.160955 48 (B3G)--V 1.889928 2.184050 49 (AG)--V 2.321018 3.687650 50 (B3U)--V 2.365613 5.006797 51 (B2G)--V 2.552346 5.028196 52 (AG)--V 2.556725 3.647119 53 (B2U)--V 2.612396 3.582555 54 (B1U)--V 2.639314 4.131126 55 (B2U)--V 2.720093 4.521668 56 (B3U)--V 2.739479 3.577491 57 (B3G)--V 2.896745 3.705926 58 (B1G)--V 2.945372 3.673299 59 (B3G)--V 3.078708 4.624358 60 (B2U)--V 3.093884 3.946146 61 (B3U)--V 3.096118 3.739261 62 (B1G)--V 3.107683 3.810891 63 (AG)--V 3.119017 4.293899 64 (AU)--V 3.141557 3.766561 65 (AG)--V 3.164225 4.099196 66 (B2G)--V 3.199505 3.859353 67 (B1U)--V 3.232456 4.509805 68 (B2U)--V 3.352542 3.972020 69 (B3G)--V 3.405069 4.690485 70 (B1U)--V 3.406473 4.652118 71 (B2G)--V 3.422065 4.155909 72 (B1U)--V 3.487543 4.375581 73 (B3U)--V 3.493899 4.075763 74 (AU)--V 3.527954 4.125165 75 (AG)--V 3.580529 4.422964 76 (B1G)--V 3.610045 3.894204 77 (B2U)--V 3.723881 4.885085 78 (B3G)--V 3.782685 4.440697 79 (AU)--V 3.916170 4.535612 80 (B1U)--V 3.929939 4.701510 81 (AG)--V 3.940136 4.482483 82 (B2G)--V 4.014170 4.456667 83 (B2U)--V 4.016846 4.381178 84 (B3G)--V 4.053857 4.780842 85 (B3U)--V 4.132043 4.654533 86 (B1G)--V 4.186635 4.649378 87 (B3G)--V 4.220365 4.706642 88 (AG)--V 4.227088 5.043422 89 (B1U)--V 4.280223 4.829504 90 (B3U)--V 4.325347 4.775589 91 (B2G)--V 4.355643 4.817346 92 (B1U)--V 4.389793 4.986346 93 (B2U)--V 4.446619 4.856237 94 (AU)--V 4.546559 4.976894 95 (AG)--V 4.672942 6.697823 96 (B1U)--V 4.860083 7.365750 97 (B2G)--V 4.875061 5.663547 98 (B3U)--V 4.909592 5.396123 99 (B3G)--V 4.945994 5.533465 100 (AG)--V 5.007656 6.131662 101 (B2U)--V 5.103721 6.256169 102 (AG)--V 5.208020 7.688623 103 (B1G)--V 5.212574 5.895877 104 (B3G)--V 5.356407 6.492491 105 (B2G)--V 5.379552 5.965804 106 (B1U)--V 5.433731 6.085204 107 (AU)--V 5.521257 6.111207 108 (B2U)--V 5.533578 6.369011 109 (AG)--V 5.647135 6.585480 110 (B1U)--V 5.760405 6.833730 111 (B3G)--V 6.268490 7.210941 112 (B2U)--V 6.345525 7.368058 113 (B1U)--V 6.391841 8.070964 114 (B3G)--V 6.822742 7.637708 115 (AG)--V 11.728144 26.709696 116 (B1U)--V 14.791571 34.076094 Total kinetic energy from orbitals= 7.792806563563D+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 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 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 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 14:36:27 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H4\LOOS\26-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1. 08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0 8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\ Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0637982\MP2=-78.3991491\MP3 =-78.4214147\PUHF=-78.0637982\PMP2-0=-78.3991491\MP4SDQ=-78.4235727\CC SD=-78.4237103\CCSD(T)=-78.4386518\RMSD=3.508e-09\PG=D02H [C2"(C1.C1), SG(H4)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 14 minutes 8.1 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 14:36:27 2019.