Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2418555.cx1/Gau-10696.inp -scrdir=/tmp/pbs.2418555.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 10697. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 18-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk12 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p opt=(maxstep=2,rcfc) guess=read freq geom=check ub3lyp/cc-pvdz nosy mm ---------------------------------------------------------------------- 1/8=2,10=5,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/8=2,14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/8=2,14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Mar 18 10:03:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) --------------------------------------- stabilite de la fonction donde et reopt --------------------------------------- No Z-matrix found on checkpoint file. Cartesian coordinates read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk12.chk Charge = 0 Multiplicity = 1 C -0.006163720000 -0.011251320000 -0.000008960000 C 1.484785700000 0.000170770000 0.004505950000 C -0.675804500000 1.320908460000 -0.003553460000 H -0.373115950000 -0.604348600000 -0.869955310000 H -0.366927610000 -0.607265250000 0.870532140000 H 2.010786000000 0.904639860000 0.317113280000 H 2.035521120000 -0.912223230000 -0.238139240000 H -0.119114950000 2.230547130000 -0.242934410000 H -1.737705410000 1.405867020000 0.236472580000 Recover connectivity data from disk. 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 7 8 9 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Mar 18 10:03:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Cartesian force constants read from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk12.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.491 D2E/DX2 = 0.3161 ! ! R2 R(1,3) 1.491 D2E/DX2 = 0.3152 ! ! R3 R(1,4) 1.115 D2E/DX2 = 0.3025 ! ! R4 R(1,5) 1.115 D2E/DX2 = 0.3023 ! ! R5 R(2,6) 1.092 D2E/DX2 = 0.3615 ! ! R6 R(2,7) 1.093 D2E/DX2 = 0.3592 ! ! R7 R(3,8) 1.093 D2E/DX2 = 0.3595 ! ! R8 R(3,9) 1.092 D2E/DX2 = 0.3612 ! ! A1 A(2,1,3) 116.2488 D2E/DX2 = 0.1181 ! ! A2 A(2,1,4) 109.6049 D2E/DX2 = 0.0551 ! ! A3 A(2,1,5) 108.9822 D2E/DX2 = 0.0518 ! ! A4 A(3,1,4) 109.0016 D2E/DX2 = 0.0525 ! ! A5 A(3,1,5) 109.52 D2E/DX2 = 0.0546 ! ! A6 A(4,1,5) 102.6116 D2E/DX2 = 0.0209 ! ! A7 A(1,2,6) 119.2671 D2E/DX2 = 0.0766 ! ! A8 A(1,2,7) 119.7879 D2E/DX2 = 0.0756 ! ! A9 A(6,2,7) 120.8137 D2E/DX2 = 0.0656 ! ! A10 A(1,3,8) 121.021 D2E/DX2 = 0.0746 ! ! A11 A(1,3,9) 120.38 D2E/DX2 = 0.0747 ! ! A12 A(8,3,9) 118.5989 D2E/DX2 = 0.0667 ! ! D1 D(3,1,2,6) 19.1206 D2E/DX2 = 0.0091 ! ! D2 D(3,1,2,7) -165.01 D2E/DX2 = 0.0101 ! ! D3 D(4,1,2,6) 143.2462 D2E/DX2 = 0.0106 ! ! D4 D(4,1,2,7) -40.8844 D2E/DX2 = 0.011 ! ! D5 D(5,1,2,6) -105.1845 D2E/DX2 = 0.01 ! ! D6 D(5,1,2,7) 70.6848 D2E/DX2 = 0.0106 ! ! D7 D(2,1,3,8) 14.8486 D2E/DX2 = 0.0089 ! ! D8 D(2,1,3,9) -165.03 D2E/DX2 = 0.01 ! ! D9 D(4,1,3,8) -109.587 D2E/DX2 = 0.0098 ! ! D10 D(4,1,3,9) 70.5344 D2E/DX2 = 0.0106 ! ! D11 D(5,1,3,8) 138.8771 D2E/DX2 = 0.0104 ! ! D12 D(5,1,3,9) -41.0015 D2E/DX2 = 0.0108 ! -------------------------------------------------------------------------------- Trust Radius=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:03:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006164 -0.011251 -0.000009 2 6 0 1.484786 0.000171 0.004506 3 6 0 -0.675805 1.320908 -0.003553 4 1 0 -0.373116 -0.604349 -0.869955 5 1 0 -0.366928 -0.607265 0.870532 6 1 0 2.010786 0.904640 0.317113 7 1 0 2.035521 -0.912223 -0.238139 8 1 0 -0.119115 2.230547 -0.242934 9 1 0 -1.737705 1.405867 0.236473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491000 0.000000 3 C 1.491000 2.532304 0.000000 4 H 1.115000 2.140543 2.132812 0.000000 5 H 1.115000 2.132562 2.139459 1.740501 0.000000 6 H 2.237746 1.092000 2.737494 3.060909 2.871524 7 H 2.244311 1.093000 3.520397 2.509086 2.663440 8 H 2.257749 2.758315 1.093000 2.914499 3.058496 9 H 2.249974 3.523385 1.092000 2.669692 2.516697 6 7 8 9 6 H 0.000000 7 H 1.899976 0.000000 8 H 2.570634 3.810444 0.000000 9 H 3.782713 4.453767 1.878766 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7878975 9.4765895 8.0085181 Leave Link 202 at Wed Mar 18 10:03:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1042605484 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:03:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:03:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:03:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk12.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Leave Link 401 at Wed Mar 18 10:03:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803127530626 DIIS: error= 1.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803127530626 IErMin= 1 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=1.90D-05 OVMax= 1.67D-05 Cycle 2 Pass 1 IDiag 1: E= -117.803127531200 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803127531200 IErMin= 2 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.102D+01 Coeff: -0.156D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.74D-06 DE=-5.74D-10 OVMax= 2.91D-06 Cycle 3 Pass 1 IDiag 1: E= -117.803127531205 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803127531205 IErMin= 3 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.500D+00 0.531D+00 Coeff: -0.310D-01 0.500D+00 0.531D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=1.25D-06 DE=-5.46D-12 OVMax= 1.09D-06 Cycle 4 Pass 1 IDiag 1: E= -117.803127531213 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803127531213 IErMin= 4 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.518D-01 0.129D+00 0.825D+00 Coeff: -0.588D-02 0.518D-01 0.129D+00 0.825D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=9.62D-08 DE=-7.90D-12 OVMax= 2.43D-07 SCF Done: E(UB+HF-LYP) = -117.803127531 A.U. after 4 cycles Convg = 0.6720D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168086183763D+02 PE=-4.103441077759D+02 EE= 1.066281013200D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Leave Link 502 at Wed Mar 18 10:04:03 2009, MaxMem= 157286400 cpu: 7.5 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19896 -10.19100 -10.17699 -0.77966 -0.64959 Alpha occ. eigenvalues -- -0.56714 -0.45147 -0.43057 -0.40571 -0.36105 Alpha occ. eigenvalues -- -0.35764 -0.20288 Alpha virt. eigenvalues -- -0.04742 0.07271 0.09762 0.10950 0.12623 Alpha virt. eigenvalues -- 0.13931 0.16563 0.22613 0.28659 0.41200 Alpha virt. eigenvalues -- 0.42539 0.48459 0.48593 0.50876 0.53693 Alpha virt. eigenvalues -- 0.54997 0.57270 0.63464 0.64626 0.65916 Alpha virt. eigenvalues -- 0.66512 0.67890 0.69289 0.85689 0.87925 Alpha virt. eigenvalues -- 0.91153 0.95861 0.98201 1.01775 1.26112 Alpha virt. eigenvalues -- 1.30813 1.34771 1.39430 1.42533 1.44727 Alpha virt. eigenvalues -- 1.47175 1.48941 1.56867 1.57979 1.65193 Alpha virt. eigenvalues -- 1.66644 1.69649 1.72277 1.77751 1.78713 Alpha virt. eigenvalues -- 1.85268 1.88162 1.95365 2.04801 2.06862 Alpha virt. eigenvalues -- 2.15429 2.17953 2.20248 2.23193 2.39129 Alpha virt. eigenvalues -- 2.43929 2.52697 2.57440 2.61945 2.80786 Beta occ. eigenvalues -- -10.19895 -10.19072 -10.17725 -0.77953 -0.64986 Beta occ. eigenvalues -- -0.56700 -0.45111 -0.43056 -0.40590 -0.36226 Beta occ. eigenvalues -- -0.35663 -0.20249 Beta virt. eigenvalues -- -0.04769 0.07294 0.09713 0.10980 0.12613 Beta virt. eigenvalues -- 0.13933 0.16563 0.22622 0.28644 0.41297 Beta virt. eigenvalues -- 0.42486 0.48337 0.48676 0.50939 0.53776 Beta virt. eigenvalues -- 0.54845 0.57304 0.63480 0.64618 0.65919 Beta virt. eigenvalues -- 0.66500 0.67900 0.69275 0.85646 0.87803 Beta virt. eigenvalues -- 0.91217 0.95625 0.99007 1.01272 1.26145 Beta virt. eigenvalues -- 1.30893 1.34827 1.39197 1.42250 1.44818 Beta virt. eigenvalues -- 1.47429 1.48977 1.56626 1.58141 1.65751 Beta virt. eigenvalues -- 1.66210 1.69606 1.72263 1.77574 1.78850 Beta virt. eigenvalues -- 1.85287 1.88182 1.95273 2.04693 2.07105 Beta virt. eigenvalues -- 2.15353 2.17981 2.20469 2.22947 2.39159 Beta virt. eigenvalues -- 2.43917 2.52707 2.57213 2.62197 2.80764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.505572 0.446184 0.444852 0.366784 0.366137 -0.034912 2 C 0.446184 4.975078 -0.052892 -0.027139 -0.041355 0.393340 3 C 0.444852 -0.052892 4.978452 -0.041205 -0.027066 -0.007987 4 H 0.366784 -0.027139 -0.041205 0.700403 -0.038910 0.007414 5 H 0.366137 -0.041355 -0.027066 -0.038910 0.701158 0.002179 6 H -0.034912 0.393340 -0.007987 0.007414 0.002179 0.652953 7 H -0.013811 0.374739 0.005390 -0.007226 0.000418 -0.043319 8 H -0.034737 -0.007913 0.394844 0.002740 0.007028 0.003343 9 H -0.013425 0.005329 0.375308 0.000233 -0.006996 0.000467 7 8 9 1 C -0.013811 -0.034737 -0.013425 2 C 0.374739 -0.007913 0.005329 3 C 0.005390 0.394844 0.375308 4 H -0.007226 0.002740 0.000233 5 H 0.000418 0.007028 -0.006996 6 H -0.043319 0.003343 0.000467 7 H 0.662993 0.000469 -0.000415 8 H 0.000469 0.652476 -0.044505 9 H -0.000415 -0.044505 0.664150 Mulliken atomic charges: 1 1 C -0.032644 2 C -0.065369 3 C -0.069695 4 H 0.036906 5 H 0.037407 6 H 0.026523 7 H 0.020761 8 H 0.026256 9 H 0.019855 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041670 2 C -0.018086 3 C -0.023584 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000661 -0.040880 0.041016 -0.002553 0.002151 0.000523 2 C -0.040880 1.111746 0.000002 -0.012293 -0.035817 0.008822 3 C 0.041016 0.000002 -1.111618 0.035130 0.012920 -0.001611 4 H -0.002553 -0.012293 0.035130 -0.043662 0.000507 -0.000937 5 H 0.002151 -0.035817 0.012920 0.000507 0.042464 0.000444 6 H 0.000523 0.008822 -0.001611 -0.000937 0.000444 -0.051442 7 H -0.001704 0.009493 -0.000195 -0.000746 0.000415 0.002791 8 H -0.000534 0.001588 -0.008745 -0.000495 0.000977 -0.000066 9 H 0.001675 0.000235 -0.009804 -0.000738 0.001148 -0.000047 7 8 9 1 C -0.001704 -0.000534 0.001675 2 C 0.009493 0.001588 0.000235 3 C -0.000195 -0.008745 -0.009804 4 H -0.000746 -0.000495 -0.000738 5 H 0.000415 0.000977 0.001148 6 H 0.002791 -0.000066 -0.000047 7 H -0.050445 0.000028 -0.000002 8 H 0.000028 0.051771 -0.002790 9 H -0.000002 -0.002790 0.050712 Mulliken atomic spin densities: 1 1 C 0.000355 2 C 1.042896 3 C -1.042906 4 H -0.025787 5 H 0.025209 6 H -0.041523 7 H -0.040365 8 H 0.041733 9 H 0.040389 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 220.9223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2017 Y= -0.3374 Z= 0.0428 Tot= 0.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2410 YY= -19.7760 ZZ= -21.5087 XY= 0.2978 XZ= -0.1975 YZ= 0.2343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2676 YY= 0.7326 ZZ= -1.0001 XY= 0.2978 XZ= -0.1975 YZ= 0.2343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5726 YYY= -25.8281 ZZZ= -0.1550 XYY= -3.6157 XXY= -8.5737 XXZ= 0.6975 XZZ= -6.2608 YZZ= -10.3570 YYZ= -0.6026 XYZ= 0.4119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.7988 YYYY= -117.0124 ZZZZ= -31.6001 XXXY= 17.6159 XXXZ= -0.3136 YYYX= 21.4005 YYYZ= -1.7507 ZZZX= 0.3730 ZZZY= -0.5279 XXYY= -43.9619 XXZZ= -34.6131 YYZZ= -26.9607 XXYZ= 2.2575 YYXZ= -0.3493 ZZXY= 7.7357 N-N= 6.910426054836D+01 E-N=-4.103441076437D+02 KE= 1.168086183763D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00014 0.07689 0.02744 0.02565 2 C(13) 0.11883 66.79302 23.83341 22.27975 3 C(13) -0.11666 -65.57323 -23.39816 -21.87287 4 H(1) -0.01227 -27.41592 -9.78268 -9.14497 5 H(1) 0.01191 26.61373 9.49644 8.87738 6 H(1) -0.01296 -28.95392 -10.33148 -9.65799 7 H(1) -0.01291 -28.85503 -10.29619 -9.62500 8 H(1) 0.01305 29.16048 10.40518 9.72689 9 H(1) 0.01287 28.75866 10.26180 9.59286 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.023618 -0.022958 -0.000660 2 Atom -0.549767 -0.397549 0.947316 3 Atom 0.463717 0.518472 -0.982189 4 Atom 0.018824 -0.019403 0.000579 5 Atom 0.020526 -0.020176 -0.000349 6 Atom -0.050800 0.041521 0.009279 7 Atom -0.039357 0.037809 0.001548 8 Atom 0.029650 -0.023265 -0.006384 9 Atom -0.066697 0.069246 -0.002549 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012282 -0.005110 -0.006127 2 Atom 0.021038 -0.038076 -0.447741 3 Atom -0.055827 -0.349265 -0.182328 4 Atom 0.011778 0.007153 -0.004895 5 Atom 0.008464 -0.007305 0.003941 6 Atom 0.061070 0.016730 0.014278 7 Atom -0.055637 -0.017659 0.007511 8 Atom -0.072829 0.001046 0.017813 9 Atom 0.003383 0.014759 -0.010252 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.606 -1.287 -1.203 -0.2149 0.9595 0.1824 1 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.2583 -0.1242 0.9580 Bcc 0.0281 3.773 1.346 1.259 0.9419 0.2530 -0.2211 Baa -0.5547 -74.435 -26.560 -24.829 0.9219 -0.3772 -0.0891 2 C(13) Bbb -0.5292 -71.008 -25.337 -23.686 0.3867 0.8797 0.2767 Bcc 1.0839 145.442 51.897 48.514 -0.0260 -0.2896 0.9568 Baa -1.0847 -145.556 -51.938 -48.552 0.2225 0.1178 0.9678 3 C(13) Bbb 0.5286 70.939 25.313 23.663 0.6358 0.7350 -0.2357 Bcc 0.5561 74.617 26.625 24.890 0.7391 -0.6677 -0.0887 Baa -0.0246 -13.100 -4.675 -4.370 -0.2929 0.9194 0.2624 4 H(1) Bbb 0.0010 0.530 0.189 0.177 -0.1640 -0.3187 0.9336 Bcc 0.0236 12.570 4.485 4.193 0.9420 0.2304 0.2441 Baa -0.0231 -12.350 -4.407 -4.120 -0.2227 0.9462 -0.2349 5 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.2090 0.2817 0.9365 Bcc 0.0239 12.774 4.558 4.261 0.9522 0.1594 -0.2605 Baa -0.0820 -43.767 -15.617 -14.599 0.8967 -0.4320 -0.0967 6 H(1) Bbb 0.0041 2.192 0.782 0.731 -0.0406 -0.2978 0.9538 Bcc 0.0779 41.575 14.835 13.868 0.4409 0.8513 0.2845 Baa -0.0706 -37.657 -13.437 -12.561 0.8814 0.4407 0.1699 7 H(1) Bbb 0.0004 0.205 0.073 0.068 -0.0510 -0.2689 0.9618 Bcc 0.0702 37.452 13.364 12.493 -0.4695 0.8565 0.2145 Baa -0.0776 -41.382 -14.766 -13.804 0.5508 0.8077 -0.2102 8 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.2086 0.1107 0.9717 Bcc 0.0817 43.586 15.553 14.539 0.8082 -0.5790 -0.1075 Baa -0.0701 -37.428 -13.355 -12.485 0.9749 -0.0398 -0.2189 9 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.2223 0.1311 0.9661 Bcc 0.0707 37.719 13.459 12.582 0.0097 0.9906 -0.1367 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 18 10:04:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:04:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:04:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:04:13 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.93631369D-02-1.32747522D-01 1.68195798D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176246 0.000184664 -0.001070872 2 6 -0.003870392 -0.000001142 -0.001014413 3 6 0.000330487 -0.000189342 0.001809527 4 1 0.000673674 -0.000843013 0.000048376 5 1 -0.001223661 0.000244981 0.000311687 6 1 0.003294571 -0.001564504 -0.000068640 7 1 0.001444905 0.002135939 0.000747438 8 1 -0.000442644 -0.000067495 -0.000462141 9 1 -0.000030694 0.000099912 -0.000300963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870392 RMS 0.001283694 Leave Link 716 at Wed Mar 18 10:04:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004133799 RMS 0.001085862 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- -0.00020 0.00086 0.00527 0.00647 0.03859 Eigenvalues --- 0.04454 0.08040 0.09477 0.09811 0.10368 Eigenvalues --- 0.11158 0.11637 0.18199 0.29581 0.30011 Eigenvalues --- 0.31651 0.34589 0.35963 0.36018 0.36191 Eigenvalues --- 0.363851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.23483179D-04. Linear search not attempted -- first point. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.00353316 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00087 0.00000 0.00001 0.00001 2.81759 R2 2.81758 -0.00008 0.00000 0.00001 0.00001 2.81759 R3 2.10704 0.00019 0.00000 0.00000 0.00000 2.10705 R4 2.10704 0.00051 0.00000 -0.00002 -0.00002 2.10703 R5 2.06358 0.00027 0.00000 0.00004 0.00004 2.06362 R6 2.06547 -0.00122 0.00000 -0.00005 -0.00005 2.06542 R7 2.06547 -0.00018 0.00000 -0.00002 -0.00002 2.06545 R8 2.06358 -0.00003 0.00000 0.00000 0.00000 2.06358 A1 2.02892 0.00063 0.00000 -0.00021 -0.00021 2.02871 A2 1.91297 -0.00107 0.00000 -0.00033 -0.00033 1.91263 A3 1.90210 0.00087 0.00000 0.00036 0.00036 1.90246 A4 1.90244 0.00085 0.00000 0.00036 0.00036 1.90280 A5 1.91148 -0.00128 0.00000 -0.00029 -0.00029 1.91120 A6 1.79091 -0.00010 0.00000 0.00016 0.00016 1.79107 A7 2.08160 0.00332 0.00000 0.00065 0.00065 2.08225 A8 2.09069 0.00081 0.00000 0.00041 0.00041 2.09110 A9 2.10860 -0.00413 0.00000 -0.00114 -0.00114 2.10746 A10 2.11221 0.00028 0.00000 -0.00014 -0.00015 2.11207 A11 2.10103 0.00000 0.00000 0.00015 0.00015 2.10118 A12 2.06994 -0.00028 0.00000 0.00000 0.00000 2.06994 D1 0.33372 -0.00024 0.00000 0.00545 0.00545 0.33917 D2 -2.87997 -0.00044 0.00000 0.00404 0.00404 -2.87593 D3 2.50012 0.00050 0.00000 0.00550 0.00550 2.50562 D4 -0.71357 0.00030 0.00000 0.00409 0.00409 -0.70948 D5 -1.83582 0.00029 0.00000 0.00570 0.00570 -1.83012 D6 1.23368 0.00009 0.00000 0.00429 0.00429 1.23797 D7 0.25916 0.00005 0.00000 0.00800 0.00800 0.26716 D8 -2.88032 -0.00045 0.00000 0.00416 0.00416 -2.87616 D9 -1.91265 0.00030 0.00000 0.00831 0.00831 -1.90435 D10 1.23106 -0.00020 0.00000 0.00447 0.00447 1.23553 D11 2.42386 0.00063 0.00000 0.00808 0.00808 2.43195 D12 -0.71561 0.00013 0.00000 0.00425 0.00425 -0.71137 Item Value Threshold Converged? Maximum Force 0.004134 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.012442 0.001800 NO RMS Displacement 0.003533 0.001200 NO Predicted change in Energy=-1.701853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:04:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006269 -0.011231 0.000071 2 6 0 1.484683 0.000342 0.004973 3 6 0 -0.675764 1.321010 -0.003276 4 1 0 -0.372587 -0.604232 -0.870212 5 1 0 -0.367578 -0.607232 0.870384 6 1 0 2.011137 0.902765 0.322765 7 1 0 2.035948 -0.910696 -0.241421 8 1 0 -0.120502 2.229678 -0.249518 9 1 0 -1.736809 1.406641 0.240266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491005 0.000000 3 C 1.491007 2.532146 0.000000 4 H 1.115002 2.140306 2.133084 0.000000 5 H 1.114992 2.132827 2.139247 1.740606 0.000000 6 H 2.238179 1.092022 2.738735 3.062086 2.870237 7 H 2.244550 1.092974 3.520029 2.508055 2.665546 8 H 2.257657 2.758863 1.092990 2.912018 3.059948 9 H 2.250072 3.522932 1.091999 2.671680 2.515458 6 7 8 9 6 H 0.000000 7 H 1.899358 0.000000 8 H 2.575285 3.809500 0.000000 9 H 3.782565 4.453736 1.878756 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7786622 9.4753126 8.0098615 Leave Link 202 at Wed Mar 18 10:04:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1033677143 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:04:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:04:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:04:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9836 Leave Link 401 at Wed Mar 18 10:04:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803134558208 DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803134558208 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=1.47D-03 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803143982105 Delta-E= -0.000009423896 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803143982105 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.24D-04 DE=-9.42D-06 OVMax= 4.49D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803144511439 Delta-E= -0.000000529335 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803144511439 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.330D+00 0.131D+01 Coeff: 0.173D-01-0.330D+00 0.131D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=9.17D-05 DE=-5.29D-07 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803144542240 Delta-E= -0.000000030800 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803144542240 IErMin= 4 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-02-0.878D-01 0.252D+00 0.830D+00 Coeff: 0.624D-02-0.878D-01 0.252D+00 0.830D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=7.31D-06 DE=-3.08D-08 OVMax= 1.05D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803144542665 Delta-E= -0.000000000425 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803144542665 IErMin= 5 ErrMin= 9.24D-07 ErrMax= 9.24D-07 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03 0.299D-02-0.445D-01 0.337D+00 0.704D+00 Coeff: 0.493D-03 0.299D-02-0.445D-01 0.337D+00 0.704D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.13D-06 DE=-4.25D-10 OVMax= 4.38D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803144542776 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803144542776 IErMin= 6 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.662D-02-0.343D-01 0.943D-01 0.302D+00 0.631D+00 Coeff: -0.166D-03 0.662D-02-0.343D-01 0.943D-01 0.302D+00 0.631D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=7.40D-07 DE=-1.11D-10 OVMax= 1.20D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803144542785 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803144542785 IErMin= 7 ErrMin= 7.19D-08 ErrMax= 7.19D-08 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04 0.666D-03-0.187D-03-0.261D-01-0.372D-01 0.969D-01 Coeff-Com: 0.966D+00 Coeff: -0.900D-04 0.666D-03-0.187D-03-0.261D-01-0.372D-01 0.969D-01 Coeff: 0.966D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=3.01D-07 DE=-8.92D-12 OVMax= 3.42D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803144542786 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803144542786 IErMin= 8 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 4.91D-14 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-05-0.300D-03 0.169D-02-0.564D-02-0.165D-01-0.292D-01 Coeff-Com: 0.273D-01 0.102D+01 Coeff: 0.509D-05-0.300D-03 0.169D-02-0.564D-02-0.165D-01-0.292D-01 Coeff: 0.273D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=8.72D-08 DE=-9.09D-13 OVMax= 9.75D-08 SCF Done: E(UB+HF-LYP) = -117.803144543 A.U. after 8 cycles Convg = 0.3497D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168085791121D+02 PE=-4.103422751329D+02 EE= 1.066271837638D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Leave Link 502 at Wed Mar 18 10:04:42 2009, MaxMem= 157286400 cpu: 15.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:04:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:04:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:04:51 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.94594098D-02-1.32850085D-01 1.61862442D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173590 0.000178079 -0.001045587 2 6 -0.003762697 0.000004900 -0.000986162 3 6 0.000328570 -0.000181006 0.001759007 4 1 0.000658501 -0.000820611 0.000046693 5 1 -0.001193045 0.000239919 0.000302367 6 1 0.003204233 -0.001525483 -0.000067880 7 1 0.001404402 0.002074915 0.000734541 8 1 -0.000436176 -0.000068070 -0.000454043 9 1 -0.000030198 0.000097358 -0.000288936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762697 RMS 0.001248893 Leave Link 716 at Wed Mar 18 10:04:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004021199 RMS 0.001056492 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00024 0.00086 0.00525 0.00647 0.03859 Eigenvalues --- 0.04451 0.08040 0.08842 0.09695 0.10315 Eigenvalues --- 0.11157 0.11607 0.18197 0.29581 0.30010 Eigenvalues --- 0.31620 0.34531 0.35951 0.36017 0.36186 Eigenvalues --- 0.363831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.42901596D-04. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.00279470 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81759 0.00085 0.00002 -0.00021 -0.00019 2.81740 R2 2.81759 -0.00008 0.00002 -0.00019 -0.00016 2.81743 R3 2.10705 0.00018 0.00001 0.00009 0.00009 2.10714 R4 2.10703 0.00049 -0.00003 0.00029 0.00025 2.10728 R5 2.06362 0.00027 0.00008 0.00009 0.00017 2.06380 R6 2.06542 -0.00119 -0.00010 -0.00013 -0.00022 2.06520 R7 2.06545 -0.00018 -0.00004 -0.00004 -0.00008 2.06537 R8 2.06358 -0.00003 0.00000 0.00000 -0.00001 2.06357 A1 2.02871 0.00061 -0.00043 0.00112 0.00070 2.02941 A2 1.91263 -0.00104 -0.00066 -0.00044 -0.00111 1.91153 A3 1.90246 0.00085 0.00072 0.00015 0.00088 1.90334 A4 1.90280 0.00083 0.00072 0.00042 0.00114 1.90394 A5 1.91120 -0.00125 -0.00058 -0.00069 -0.00126 1.90993 A6 1.79107 -0.00010 0.00031 -0.00082 -0.00050 1.79057 A7 2.08225 0.00323 0.00129 0.00254 0.00383 2.08608 A8 2.09110 0.00079 0.00081 0.00014 0.00095 2.09205 A9 2.10746 -0.00402 -0.00228 -0.00263 -0.00491 2.10255 A10 2.11207 0.00027 -0.00029 0.00084 0.00054 2.11261 A11 2.10118 0.00000 0.00030 -0.00059 -0.00030 2.10088 A12 2.06994 -0.00027 0.00000 -0.00025 -0.00027 2.06967 D1 0.33917 -0.00023 0.01090 -0.01351 -0.00261 0.33656 D2 -2.87593 -0.00042 0.00808 -0.01298 -0.00490 -2.88082 D3 2.50562 0.00049 0.01099 -0.01245 -0.00146 2.50415 D4 -0.70948 0.00029 0.00817 -0.01192 -0.00375 -0.71323 D5 -1.83012 0.00028 0.01140 -0.01356 -0.00216 -1.83228 D6 1.23797 0.00009 0.00858 -0.01303 -0.00445 1.23352 D7 0.26716 0.00005 0.01600 -0.01599 0.00001 0.26716 D8 -2.87616 -0.00044 0.00832 -0.01533 -0.00701 -2.88316 D9 -1.90435 0.00030 0.01662 -0.01660 0.00002 -1.90433 D10 1.23553 -0.00019 0.00894 -0.01593 -0.00699 1.22854 D11 2.43195 0.00062 0.01617 -0.01550 0.00067 2.43261 D12 -0.71137 0.00013 0.00849 -0.01484 -0.00635 -0.71771 Item Value Threshold Converged? Maximum Force 0.004021 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.007834 0.001800 NO RMS Displacement 0.002793 0.001200 NO Predicted change in Energy=-3.983245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:04:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006334 -0.010546 0.000291 2 6 0 1.484525 0.000431 0.004053 3 6 0 -0.676194 1.321417 -0.001147 4 1 0 -0.372403 -0.603738 -0.870030 5 1 0 -0.368180 -0.606826 0.870362 6 1 0 2.015283 0.901301 0.319397 7 1 0 2.036072 -0.911170 -0.239073 8 1 0 -0.121907 2.230793 -0.246787 9 1 0 -1.738599 1.405382 0.236966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490904 0.000000 3 C 1.490919 2.532535 0.000000 4 H 1.115052 2.139445 2.133886 0.000000 5 H 1.115126 2.133487 2.138346 1.740400 0.000000 6 H 2.240587 1.092114 2.742862 3.062830 2.873831 7 H 2.244959 1.092855 3.521000 2.508660 2.665314 8 H 2.257877 2.760083 1.092949 2.913031 3.059536 9 H 2.249802 3.523728 1.091995 2.669924 2.515596 6 7 8 9 6 H 0.000000 7 H 1.896675 0.000000 8 H 2.579863 3.811675 0.000000 9 H 3.788472 4.454343 1.878566 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8089026 9.4707098 8.0060706 Leave Link 202 at Wed Mar 18 10:04:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0988438058 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:04:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:04:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:05:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Leave Link 401 at Wed Mar 18 10:05:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803178313204 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803178313204 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=1.19D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803183833646 Delta-E= -0.000005520443 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803183833646 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.110D+01 Coeff: -0.973D-01 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=1.73D-04 DE=-5.52D-06 OVMax= 2.80D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803184061354 Delta-E= -0.000000227708 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803184061354 IErMin= 3 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.126D+00 0.897D+00 Coeff: -0.226D-01 0.126D+00 0.897D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=7.04D-05 DE=-2.28D-07 OVMax= 8.70D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803184075631 Delta-E= -0.000000014277 Rises=F Damp=F DIIS: error= 8.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803184075631 IErMin= 3 ErrMin= 7.84D-06 ErrMax= 8.22D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-02-0.164D+00 0.440D+00 0.716D+00 Coeff: 0.823D-02-0.164D+00 0.440D+00 0.716D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.51D-05 DE=-1.43D-08 OVMax= 3.38D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803184081644 Delta-E= -0.000000006013 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803184081644 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-02-0.593D-01 0.631D-01 0.227D+00 0.765D+00 Coeff: 0.388D-02-0.593D-01 0.631D-01 0.227D+00 0.765D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.96D-06 DE=-6.01D-09 OVMax= 6.03D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803184081884 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803184081884 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.923D-03-0.138D-01-0.319D-03 0.151D+00 0.863D+00 Coeff: 0.293D-03-0.923D-03-0.138D-01-0.319D-03 0.151D+00 0.863D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=1.21D-06 DE=-2.40D-10 OVMax= 1.45D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803184081891 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803184081891 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.325D-02-0.960D-02-0.139D-01 0.180D-01 0.360D+00 Coeff-Com: 0.642D+00 Coeff: -0.114D-03 0.325D-02-0.960D-02-0.139D-01 0.180D-01 0.360D+00 Coeff: 0.642D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.54D-07 DE=-7.05D-12 OVMax= 4.22D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803184081893 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803184081893 IErMin= 8 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.103D-02-0.166D-02-0.410D-02-0.779D-02 0.297D-01 Coeff-Com: 0.192D+00 0.791D+00 Coeff: -0.604D-04 0.103D-02-0.166D-02-0.410D-02-0.779D-02 0.297D-01 Coeff: 0.192D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=1.09D-07 DE=-1.65D-12 OVMax= 1.80D-07 SCF Done: E(UB+HF-LYP) = -117.803184082 A.U. after 8 cycles Convg = 0.4983D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168084201177D+02 PE=-4.103327565283D+02 EE= 1.066223085228D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0524 Leave Link 502 at Wed Mar 18 10:05:18 2009, MaxMem= 157286400 cpu: 15.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:05:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:05:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:05:28 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.96773183D-02-1.33010634D-01 1.50987814D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154560 0.000156857 -0.000924588 2 6 -0.003311825 0.000019109 -0.000870428 3 6 0.000296078 -0.000159089 0.001579776 4 1 0.000587761 -0.000725683 0.000039423 5 1 -0.001058367 0.000213553 0.000264167 6 1 0.002817850 -0.001362648 -0.000043547 7 1 0.001236825 0.001833405 0.000635141 8 1 -0.000390152 -0.000062554 -0.000431289 9 1 -0.000023611 0.000087050 -0.000248656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311825 RMS 0.001103076 Leave Link 716 at Wed Mar 18 10:05:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003543983 RMS 0.000931528 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.93D-01 RLast= 1.60D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00024 0.00086 0.00526 0.00647 0.03859 Eigenvalues --- 0.04453 0.08040 0.09483 0.09797 0.10354 Eigenvalues --- 0.11164 0.11627 0.18198 0.29581 0.30011 Eigenvalues --- 0.31648 0.34582 0.35965 0.36019 0.36189 Eigenvalues --- 0.363831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.55810988D-03. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.00625194 RMS(Int)= 0.00004338 Iteration 2 RMS(Cart)= 0.00003887 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81740 0.00075 -0.00038 0.00009 -0.00030 2.81710 R2 2.81743 -0.00007 -0.00033 0.00012 -0.00021 2.81722 R3 2.10714 0.00016 0.00019 -0.00007 0.00012 2.10726 R4 2.10728 0.00043 0.00051 -0.00009 0.00042 2.10771 R5 2.06380 0.00023 0.00035 0.00004 0.00039 2.06419 R6 2.06520 -0.00105 -0.00045 -0.00006 -0.00051 2.06468 R7 2.06537 -0.00015 -0.00016 -0.00002 -0.00017 2.06520 R8 2.06357 -0.00002 -0.00002 0.00000 -0.00001 2.06356 A1 2.02941 0.00054 0.00140 -0.00064 0.00075 2.03016 A2 1.91153 -0.00092 -0.00221 -0.00037 -0.00259 1.90894 A3 1.90334 0.00075 0.00176 0.00049 0.00224 1.90558 A4 1.90394 0.00073 0.00228 0.00051 0.00279 1.90673 A5 1.90993 -0.00110 -0.00253 -0.00038 -0.00291 1.90702 A6 1.79057 -0.00008 -0.00100 0.00055 -0.00045 1.79011 A7 2.08608 0.00285 0.00766 0.00022 0.00787 2.09395 A8 2.09205 0.00069 0.00190 0.00069 0.00258 2.09463 A9 2.10255 -0.00354 -0.00983 -0.00098 -0.01081 2.09174 A10 2.11261 0.00024 0.00108 -0.00047 0.00056 2.11317 A11 2.10088 0.00000 -0.00060 0.00044 -0.00020 2.10067 A12 2.06967 -0.00024 -0.00054 0.00003 -0.00055 2.06912 D1 0.33656 -0.00019 -0.00521 0.01436 0.00915 0.34571 D2 -2.88082 -0.00037 -0.00979 0.01333 0.00353 -2.87729 D3 2.50415 0.00044 -0.00292 0.01425 0.01133 2.51549 D4 -0.71323 0.00026 -0.00750 0.01322 0.00572 -0.70752 D5 -1.83228 0.00026 -0.00432 0.01496 0.01063 -1.82164 D6 1.23352 0.00008 -0.00891 0.01392 0.00502 1.23854 D7 0.26716 0.00006 0.00001 0.01483 0.01485 0.28201 D8 -2.88316 -0.00038 -0.01401 0.01452 0.00051 -2.88265 D9 -1.90433 0.00028 0.00004 0.01539 0.01543 -1.88890 D10 1.22854 -0.00016 -0.01399 0.01508 0.00109 1.22963 D11 2.43261 0.00057 0.00133 0.01468 0.01601 2.44863 D12 -0.71771 0.00012 -0.01269 0.01437 0.00168 -0.71603 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.018040 0.001800 NO RMS Displacement 0.006256 0.001200 NO Predicted change in Energy=-8.195494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:05:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006756 -0.009454 0.000635 2 6 0 1.483951 0.000949 0.003860 3 6 0 -0.677058 1.322164 0.001434 4 1 0 -0.370659 -0.603656 -0.869984 5 1 0 -0.370957 -0.605280 0.870322 6 1 0 2.022770 0.894431 0.327168 7 1 0 2.037361 -0.908021 -0.243630 8 1 0 -0.127090 2.230695 -0.256333 9 1 0 -1.739301 1.405218 0.240560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490747 0.000000 3 C 1.490810 2.532899 0.000000 4 H 1.115114 2.137459 2.135892 0.000000 5 H 1.115351 2.135171 2.136283 1.740307 0.000000 6 H 2.245575 1.092320 2.752840 3.066910 2.876469 7 H 2.246219 1.092584 3.521627 2.506695 2.670681 8 H 2.258049 2.763137 1.092858 2.910231 3.061304 9 H 2.249572 3.523827 1.091989 2.672464 2.512184 6 7 8 9 6 H 0.000000 7 H 1.890729 0.000000 8 H 2.597686 3.812683 0.000000 9 H 3.797576 4.455187 1.878175 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8360906 9.4599230 8.0028844 Leave Link 202 at Wed Mar 18 10:05:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0891257042 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:05:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:05:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:05:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9837 Leave Link 401 at Wed Mar 18 10:05:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803237057662 DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803237057662 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 4.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.66D-03 OVMax= 2.96D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803264504256 Delta-E= -0.000027446594 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803264504256 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.27D-05 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=4.00D-04 DE=-2.74D-05 OVMax= 6.92D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803265817214 Delta-E= -0.000001312958 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803265817214 IErMin= 3 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-02-0.593D-01 0.107D+01 Coeff: -0.916D-02-0.593D-01 0.107D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.48D-04 DE=-1.31D-06 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803265890693 Delta-E= -0.000000073479 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803265890693 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-02-0.182D+00 0.550D+00 0.623D+00 Coeff: 0.909D-02-0.182D+00 0.550D+00 0.623D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.26D-05 DE=-7.35D-08 OVMax= 5.66D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803265915616 Delta-E= -0.000000024922 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803265915616 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.391D-01 0.569D-01 0.164D+00 0.815D+00 Coeff: 0.270D-02-0.391D-01 0.569D-01 0.164D+00 0.815D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=5.58D-06 DE=-2.49D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803265916276 Delta-E= -0.000000000660 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803265916276 IErMin= 6 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03 0.284D-02-0.227D-01-0.141D-02 0.212D+00 0.809D+00 Coeff: 0.108D-03 0.284D-02-0.227D-01-0.141D-02 0.212D+00 0.809D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.16D-06 DE=-6.60D-10 OVMax= 2.51D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803265916316 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803265916316 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.307D-02-0.108D-01-0.921D-02 0.310D-01 0.279D+00 Coeff-Com: 0.707D+00 Coeff: -0.108D-03 0.307D-02-0.108D-01-0.921D-02 0.310D-01 0.279D+00 Coeff: 0.707D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=6.77D-07 DE=-4.02D-11 OVMax= 8.59D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803265916319 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803265916319 IErMin= 8 ErrMin= 6.18D-08 ErrMax= 6.18D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-04 0.698D-03-0.900D-03-0.309D-02-0.165D-01-0.656D-02 Coeff-Com: 0.249D+00 0.777D+00 Coeff: -0.536D-04 0.698D-03-0.900D-03-0.309D-02-0.165D-01-0.656D-02 Coeff: 0.249D+00 0.777D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.15D-07 DE=-3.47D-12 OVMax= 2.76D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803265916320 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803265916320 IErMin= 9 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05-0.163D-03 0.980D-03 0.194D-03-0.784D-02-0.332D-01 Coeff-Com: -0.161D-01 0.196D+00 0.860D+00 Coeff: -0.189D-05-0.163D-03 0.980D-03 0.194D-03-0.784D-02-0.332D-01 Coeff: -0.161D-01 0.196D+00 0.860D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.06D-07 DE=-5.12D-13 OVMax= 1.22D-07 SCF Done: E(UB+HF-LYP) = -117.803265916 A.U. after 9 cycles Convg = 0.4368D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168080657236D+02 PE=-4.103123616846D+02 EE= 1.066119043404D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0523 Leave Link 502 at Wed Mar 18 10:05:57 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:05:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:06:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:06:05 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.99858019D-02-1.33385465D-01 1.29818704D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118853 0.000097145 -0.000675008 2 6 -0.002319646 0.000061388 -0.000633990 3 6 0.000250861 -0.000095612 0.001231630 4 1 0.000432092 -0.000516512 0.000025745 5 1 -0.000760896 0.000156429 0.000177991 6 1 0.001969933 -0.000989878 0.000010253 7 1 0.000866392 0.001278910 0.000440067 8 1 -0.000299950 -0.000052518 -0.000397822 9 1 -0.000019933 0.000060649 -0.000178866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319646 RMS 0.000785788 Leave Link 716 at Wed Mar 18 10:06:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002484677 RMS 0.000655446 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.99D-01 RLast= 3.65D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.969 Quartic linear search produced a step of 1.93868. Iteration 1 RMS(Cart)= 0.01209703 RMS(Int)= 0.00016306 Iteration 2 RMS(Cart)= 0.00014551 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81710 0.00052 -0.00058 0.00000 -0.00058 2.81653 R2 2.81722 -0.00005 -0.00040 0.00000 -0.00040 2.81682 R3 2.10726 0.00011 0.00022 0.00000 0.00022 2.10748 R4 2.10771 0.00030 0.00082 0.00000 0.00082 2.10853 R5 2.06419 0.00017 0.00076 0.00000 0.00076 2.06494 R6 2.06468 -0.00073 -0.00099 0.00000 -0.00099 2.06369 R7 2.06520 -0.00010 -0.00033 0.00000 -0.00033 2.06487 R8 2.06356 -0.00001 -0.00002 0.00000 -0.00002 2.06354 A1 2.03016 0.00038 0.00145 0.00000 0.00145 2.03161 A2 1.90894 -0.00064 -0.00501 0.00000 -0.00502 1.90392 A3 1.90558 0.00052 0.00435 0.00000 0.00436 1.90994 A4 1.90673 0.00051 0.00542 0.00000 0.00542 1.91216 A5 1.90702 -0.00077 -0.00564 0.00000 -0.00564 1.90138 A6 1.79011 -0.00006 -0.00088 0.00000 -0.00086 1.78925 A7 2.09395 0.00200 0.01526 0.00000 0.01524 2.10919 A8 2.09463 0.00048 0.00501 0.00000 0.00499 2.09963 A9 2.09174 -0.00248 -0.02095 0.00000 -0.02097 2.07077 A10 2.11317 0.00017 0.00109 0.00000 0.00092 2.11409 A11 2.10067 0.00000 -0.00039 0.00000 -0.00055 2.10012 A12 2.06912 -0.00017 -0.00107 0.00000 -0.00123 2.06788 D1 0.34571 -0.00010 0.01774 0.00000 0.01774 0.36346 D2 -2.87729 -0.00025 0.00685 0.00000 0.00685 -2.87044 D3 2.51549 0.00034 0.02197 0.00000 0.02197 2.53746 D4 -0.70752 0.00019 0.01108 0.00000 0.01108 -0.69643 D5 -1.82164 0.00021 0.02062 0.00000 0.02061 -1.80103 D6 1.23854 0.00007 0.00973 0.00000 0.00972 1.24826 D7 0.28201 0.00010 0.02878 0.00000 0.02878 0.31079 D8 -2.88265 -0.00027 0.00099 0.00000 0.00100 -2.88165 D9 -1.88890 0.00026 0.02991 0.00000 0.02990 -1.85900 D10 1.22963 -0.00012 0.00212 0.00000 0.00211 1.23174 D11 2.44863 0.00046 0.03104 0.00000 0.03104 2.47967 D12 -0.71603 0.00008 0.00326 0.00000 0.00326 -0.71277 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.034643 0.001800 NO RMS Displacement 0.012110 0.001200 NO Predicted change in Energy=-8.969880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:06:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007529 -0.007247 0.001305 2 6 0 1.482883 0.002005 0.003566 3 6 0 -0.678650 1.323711 0.006412 4 1 0 -0.367196 -0.603387 -0.869901 5 1 0 -0.376359 -0.602180 0.870211 6 1 0 2.037230 0.880776 0.341941 7 1 0 2.039861 -0.901819 -0.252301 8 1 0 -0.137385 2.230343 -0.274666 9 1 0 -1.740594 1.404843 0.247465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490442 0.000000 3 C 1.490597 2.533602 0.000000 4 H 1.115232 2.133597 2.139775 0.000000 5 H 1.115786 2.138432 2.132273 1.740137 0.000000 6 H 2.255141 1.092720 2.772143 3.074503 2.881604 7 H 2.248640 1.092058 3.522814 2.502881 2.681032 8 H 2.258281 2.769146 1.092682 2.904676 3.064480 9 H 2.249024 3.523953 1.091977 2.677259 2.505413 6 7 8 9 6 H 0.000000 7 H 1.879036 0.000000 8 H 2.632581 3.814621 0.000000 9 H 3.815171 4.456713 1.877325 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8921967 9.4388124 7.9968746 Leave Link 202 at Wed Mar 18 10:06:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0708618542 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:06:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:06:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:06:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9837 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832791382137 Leave Link 401 at Wed Mar 18 10:06:23 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803230058038 DIIS: error= 5.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803230058038 IErMin= 1 ErrMin= 5.39D-04 ErrMax= 5.39D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=5.10D-03 OVMax= 5.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803332514970 Delta-E= -0.000102456933 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803332514970 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.104D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=7.65D-04 DE=-1.02D-04 OVMax= 1.32D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803337431338 Delta-E= -0.000004916368 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803337431338 IErMin= 3 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 4.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02-0.899D-01 0.110D+01 Coeff: -0.645D-02-0.899D-01 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.93D-04 DE=-4.92D-06 OVMax= 4.01D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803337712739 Delta-E= -0.000000281400 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803337712739 IErMin= 4 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-02-0.179D+00 0.547D+00 0.623D+00 Coeff: 0.891D-02-0.179D+00 0.547D+00 0.623D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=7.74D-05 DE=-2.81D-07 OVMax= 1.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803355331825 Delta-E= -0.000017619087 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803355331825 IErMin= 1 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=7.74D-05 DE=-1.76D-05 OVMax= 5.10D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803355337164 Delta-E= -0.000000005339 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803355337164 IErMin= 1 ErrMin= 6.27D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D+00 0.602D+00 Coeff: 0.398D+00 0.602D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=1.64D-05 DE=-5.34D-09 OVMax= 1.91D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803355340316 Delta-E= -0.000000003153 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803355340316 IErMin= 3 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.235D+00 0.786D+00 Coeff: -0.213D-01 0.235D+00 0.786D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=4.85D-06 DE=-3.15D-09 OVMax= 6.53D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803355340712 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803355340712 IErMin= 4 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.483D-01 0.211D+00 0.757D+00 Coeff: -0.165D-01 0.483D-01 0.211D+00 0.757D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=7.48D-07 DE=-3.96D-10 OVMax= 1.18D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803355340722 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803355340722 IErMin= 5 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-03-0.195D-01-0.602D-01 0.548D-01 0.102D+01 Coeff: 0.650D-03-0.195D-01-0.602D-01 0.548D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.45D-07 DE=-9.38D-12 OVMax= 6.01D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803355340723 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803355340723 IErMin= 6 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.135D-01-0.479D-01-0.542D-01 0.450D+00 0.664D+00 Coeff: 0.199D-02-0.135D-01-0.479D-01-0.542D-01 0.450D+00 0.664D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=1.43D-07 DE=-1.19D-12 OVMax= 1.72D-07 SCF Done: E(UB+HF-LYP) = -117.803355341 A.U. after 10 cycles Convg = 0.6901D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168074700956D+02 PE=-4.102738253517D+02 EE= 1.065921380613D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0522 Leave Link 502 at Wed Mar 18 10:06:39 2009, MaxMem= 157286400 cpu: 14.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:06:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:06:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:06:50 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.06815405D-02-1.34298472D-01 8.84128677D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059729 -0.000041191 -0.000180252 2 6 -0.000396737 0.000121858 -0.000178530 3 6 0.000158662 0.000019815 0.000552407 4 1 0.000124876 -0.000110428 -0.000003970 5 1 -0.000183196 0.000040480 0.000017181 6 1 0.000349572 -0.000221899 0.000138976 7 1 0.000145886 0.000195087 0.000028870 8 1 -0.000120024 -0.000017672 -0.000333510 9 1 -0.000019311 0.000013951 -0.000041172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552407 RMS 0.000193891 Leave Link 716 at Wed Mar 18 10:06:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000419978 RMS 0.000133100 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.00024 0.00086 0.00528 0.00647 0.03859 Eigenvalues --- 0.04454 0.08039 0.09547 0.09736 0.10320 Eigenvalues --- 0.11172 0.11601 0.18202 0.29581 0.30010 Eigenvalues --- 0.31632 0.34532 0.35988 0.36023 0.36183 Eigenvalues --- 0.363831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53237196D-04. Quartic linear search produced a step of 0.47090. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.049 Iteration 1 RMS(Cart)= 0.01734682 RMS(Int)= 0.00025465 Iteration 2 RMS(Cart)= 0.00024963 RMS(Int)= 0.00003337 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00010 -0.00027 0.00020 -0.00007 2.81646 R2 2.81682 0.00001 -0.00019 0.00018 -0.00001 2.81681 R3 2.10748 0.00002 0.00011 -0.00006 0.00004 2.10753 R4 2.10853 0.00005 0.00039 -0.00027 0.00012 2.10865 R5 2.06494 0.00004 0.00036 -0.00001 0.00034 2.06529 R6 2.06369 -0.00009 -0.00047 0.00004 -0.00042 2.06327 R7 2.06487 0.00001 -0.00016 0.00001 -0.00015 2.06472 R8 2.06354 0.00001 -0.00001 0.00000 -0.00001 2.06353 A1 2.03161 0.00006 0.00068 -0.00126 -0.00058 2.03103 A2 1.90392 -0.00011 -0.00236 -0.00011 -0.00247 1.90145 A3 1.90994 0.00009 0.00205 0.00040 0.00245 1.91239 A4 1.91216 0.00009 0.00255 0.00016 0.00272 1.91487 A5 1.90138 -0.00012 -0.00266 0.00017 -0.00248 1.89890 A6 1.78925 -0.00001 -0.00041 0.00092 0.00052 1.78977 A7 2.10919 0.00036 0.00718 -0.00119 0.00597 2.11517 A8 2.09963 0.00005 0.00235 0.00042 0.00276 2.10239 A9 2.07077 -0.00042 -0.00987 0.00055 -0.00934 2.06143 A10 2.11409 0.00003 0.00044 -0.00101 -0.00069 2.11341 A11 2.10012 0.00000 -0.00026 0.00060 0.00024 2.10036 A12 2.06788 -0.00004 -0.00058 0.00010 -0.00059 2.06730 D1 0.36346 0.00007 0.00836 0.01941 0.02776 0.39122 D2 -2.87044 -0.00002 0.00323 0.01656 0.01979 -2.85064 D3 2.53746 0.00015 0.01035 0.01857 0.02892 2.56638 D4 -0.69643 0.00006 0.00522 0.01573 0.02095 -0.67548 D5 -1.80103 0.00012 0.00971 0.01980 0.02951 -1.77152 D6 1.24826 0.00003 0.00458 0.01696 0.02154 1.26980 D7 0.31079 0.00018 0.01355 0.02567 0.03922 0.35001 D8 -2.88165 -0.00005 0.00047 0.01852 0.01900 -2.86265 D9 -1.85900 0.00020 0.01408 0.02665 0.04073 -1.81828 D10 1.23174 -0.00003 0.00100 0.01950 0.02050 1.25224 D11 2.47967 0.00024 0.01462 0.02540 0.04001 2.51969 D12 -0.71277 0.00000 0.00154 0.01825 0.01979 -0.69298 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.059089 0.001800 NO RMS Displacement 0.017340 0.001200 NO Predicted change in Energy=-3.341507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:06:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008029 -0.006489 0.001690 2 6 0 1.482340 0.003017 0.005667 3 6 0 -0.678615 1.324726 0.008035 4 1 0 -0.363989 -0.602890 -0.870889 5 1 0 -0.380358 -0.600810 0.869605 6 1 0 2.041853 0.868711 0.368921 7 1 0 2.042257 -0.893381 -0.268309 8 1 0 -0.146626 2.225943 -0.305934 9 1 0 -1.736573 1.408218 0.265247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490404 0.000000 3 C 1.490590 2.533109 0.000000 4 H 1.115256 2.131761 2.141775 0.000000 5 H 1.115850 2.140242 2.130480 1.740572 0.000000 6 H 2.258949 1.092902 2.781930 3.080717 2.877027 7 H 2.250144 1.091833 3.521294 2.497500 2.692492 8 H 2.257786 2.773450 1.092604 2.892874 3.070351 9 H 2.249161 3.521842 1.091973 2.686885 2.498151 6 7 8 9 6 H 0.000000 7 H 1.873775 0.000000 8 H 2.662133 3.810880 0.000000 9 H 3.818157 4.456636 1.876927 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8677472 9.4275395 8.0018617 Leave Link 202 at Wed Mar 18 10:06:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0631923589 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:06:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:06:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:06:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9837 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832785412877 Leave Link 401 at Wed Mar 18 10:07:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803132459957 DIIS: error= 9.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803132459957 IErMin= 1 ErrMin= 9.99D-04 ErrMax= 9.99D-04 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=7.08D-03 OVMax= 8.10D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803359119420 Delta-E= -0.000226659462 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803359119420 IErMin= 2 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.125D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.125D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.84D-05 MaxDP=1.07D-03 DE=-2.27D-04 OVMax= 2.53D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803371941575 Delta-E= -0.000012822156 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803371941575 IErMin= 3 ErrMin= 5.39D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 6.71D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.309D+00 0.129D+01 Coeff: 0.147D-01-0.309D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.41D-04 DE=-1.28D-05 OVMax= 7.10D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803372689588 Delta-E= -0.000000748013 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803372689588 IErMin= 4 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 9.05D-08 BMatP= 6.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-02-0.136D+00 0.429D+00 0.699D+00 Coeff: 0.868D-02-0.136D+00 0.429D+00 0.699D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=6.40D-05 DE=-7.48D-07 OVMax= 7.40D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803387675779 Delta-E= -0.000014986191 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803387675779 IErMin= 1 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=6.40D-05 DE=-1.50D-05 OVMax= 5.85D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803387680153 Delta-E= -0.000000004374 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803387680153 IErMin= 1 ErrMin= 5.84D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D+00 0.549D+00 Coeff: 0.451D+00 0.549D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.73D-05 DE=-4.37D-09 OVMax= 2.77D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803387685824 Delta-E= -0.000000005671 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803387685824 IErMin= 3 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 9.04D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.146D+00 0.889D+00 Coeff: -0.357D-01 0.146D+00 0.889D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.91D-06 DE=-5.67D-09 OVMax= 5.84D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803387686093 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803387686093 IErMin= 4 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 9.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.384D-01 0.275D+00 0.703D+00 Coeff: -0.167D-01 0.384D-01 0.275D+00 0.703D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=7.03D-07 DE=-2.69D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803387686099 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803387686099 IErMin= 5 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.184D-01-0.966D-01 0.253D+00 0.860D+00 Coeff: 0.192D-02-0.184D-01-0.966D-01 0.253D+00 0.860D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.43D-07 DE=-6.37D-12 OVMax= 6.45D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803387686101 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803387686101 IErMin= 6 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 4.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.858D-02-0.513D-01 0.367D-02 0.226D+00 0.828D+00 Coeff: 0.201D-02-0.858D-02-0.513D-01 0.367D-02 0.226D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=1.19D-07 DE=-1.85D-12 OVMax= 1.86D-07 SCF Done: E(UB+HF-LYP) = -117.803387686 A.U. after 10 cycles Convg = 0.6037D-08 -V/T = 2.0085 S**2 = 0.9833 KE= 1.168072724712D+02 PE=-4.102576719719D+02 EE= 1.065838194556D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9833, after 0.0522 Leave Link 502 at Wed Mar 18 10:07:16 2009, MaxMem= 157286400 cpu: 14.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:07:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:07:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:07:25 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.14565342D-02-1.35252358D-01 5.69286463D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061711 -0.000149353 0.000059870 2 6 0.000470248 0.000149728 0.000045894 3 6 0.000126626 0.000064287 0.000196643 4 1 -0.000012494 0.000081802 -0.000021150 5 1 0.000079713 -0.000011425 -0.000046231 6 1 -0.000365649 0.000138552 0.000200985 7 1 -0.000174417 -0.000287744 -0.000184040 8 1 -0.000038846 0.000012361 -0.000286904 9 1 -0.000023470 0.000001792 0.000034932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470248 RMS 0.000169557 Leave Link 716 at Wed Mar 18 10:07:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000507109 RMS 0.000145677 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 9.68D-01 RLast= 9.95D-02 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.964 Quartic linear search produced a step of 1.00498. Iteration 1 RMS(Cart)= 0.01740514 RMS(Int)= 0.00025685 Iteration 2 RMS(Cart)= 0.00025128 RMS(Int)= 0.00003565 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81646 -0.00007 -0.00007 0.00000 -0.00007 2.81638 R2 2.81681 0.00004 -0.00001 0.00000 -0.00001 2.81679 R3 2.10753 -0.00002 0.00004 0.00000 0.00004 2.10757 R4 2.10865 -0.00006 0.00012 0.00000 0.00012 2.10877 R5 2.06529 -0.00001 0.00035 0.00000 0.00035 2.06563 R6 2.06327 0.00019 -0.00043 0.00000 -0.00043 2.06284 R7 2.06472 0.00007 -0.00015 0.00000 -0.00015 2.06457 R8 2.06353 0.00003 -0.00001 0.00000 -0.00001 2.06352 A1 2.03103 -0.00011 -0.00058 0.00000 -0.00058 2.03045 A2 1.90145 0.00014 -0.00248 0.00000 -0.00248 1.89897 A3 1.91239 -0.00010 0.00246 0.00000 0.00246 1.91485 A4 1.91487 -0.00010 0.00273 0.00000 0.00273 1.91761 A5 1.89890 0.00017 -0.00250 0.00000 -0.00250 1.89640 A6 1.78977 0.00001 0.00053 0.00000 0.00053 1.79031 A7 2.11517 -0.00036 0.00600 0.00000 0.00599 2.12116 A8 2.10239 -0.00015 0.00278 0.00000 0.00276 2.10515 A9 2.06143 0.00051 -0.00939 0.00000 -0.00940 2.05203 A10 2.11341 -0.00002 -0.00069 0.00000 -0.00080 2.11260 A11 2.10036 0.00000 0.00024 0.00000 0.00012 2.10048 A12 2.06730 0.00001 -0.00059 0.00000 -0.00070 2.06659 D1 0.39122 0.00015 0.02790 0.00000 0.02790 0.41912 D2 -2.85064 0.00009 0.01989 0.00000 0.01989 -2.83075 D3 2.56638 0.00005 0.02906 0.00000 0.02906 2.59544 D4 -0.67548 -0.00001 0.02105 0.00000 0.02106 -0.65443 D5 -1.77152 0.00008 0.02966 0.00000 0.02966 -1.74187 D6 1.26980 0.00003 0.02165 0.00000 0.02165 1.29145 D7 0.35001 0.00020 0.03942 0.00000 0.03941 0.38943 D8 -2.86265 0.00005 0.01909 0.00000 0.01909 -2.84356 D9 -1.81828 0.00017 0.04093 0.00000 0.04092 -1.77735 D10 1.25224 0.00002 0.02060 0.00000 0.02060 1.27284 D11 2.51969 0.00012 0.04021 0.00000 0.04021 2.55990 D12 -0.69298 -0.00003 0.01989 0.00000 0.01989 -0.67309 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.058709 0.001800 NO RMS Displacement 0.017398 0.001200 NO Predicted change in Energy=-1.241088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:07:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008461 -0.005609 0.002058 2 6 0 1.481861 0.004056 0.007845 3 6 0 -0.678428 1.325904 0.009598 4 1 0 -0.360682 -0.602256 -0.871899 5 1 0 -0.384392 -0.599277 0.868949 6 1 0 2.046523 0.855883 0.395639 7 1 0 2.044712 -0.884529 -0.284086 8 1 0 -0.156735 2.221066 -0.337002 9 1 0 -1.732139 1.411808 0.282930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490365 0.000000 3 C 1.490583 2.532614 0.000000 4 H 1.115279 2.129913 2.143782 0.000000 5 H 1.115915 2.142058 2.128677 1.741012 0.000000 6 H 2.262749 1.093085 2.792007 3.086658 2.872431 7 H 2.251643 1.091608 3.519624 2.492212 2.703961 8 H 2.257218 2.778318 1.092525 2.880774 3.075790 9 H 2.249228 3.519550 1.091970 2.696475 2.490844 6 7 8 9 6 H 0.000000 7 H 1.868438 0.000000 8 H 2.693480 3.807084 0.000000 9 H 3.821000 4.456374 1.876463 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8440335 9.4154223 8.0073046 Leave Link 202 at Wed Mar 18 10:07:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0554688763 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:07:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:07:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:07:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832727973674 Leave Link 401 at Wed Mar 18 10:07:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803144909875 DIIS: error= 9.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803144909875 IErMin= 1 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=7.02D-03 OVMax= 8.10D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803373049064 Delta-E= -0.000228139190 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803373049064 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.125D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.125D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=1.05D-03 DE=-2.28D-04 OVMax= 2.69D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803386000978 Delta-E= -0.000012951913 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803386000978 IErMin= 3 ErrMin= 5.40D-05 ErrMax= 5.40D-05 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.301D+00 0.129D+01 Coeff: 0.137D-01-0.301D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=4.36D-04 DE=-1.30D-05 OVMax= 7.60D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803386753429 Delta-E= -0.000000752451 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803386753429 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-02-0.148D+00 0.473D+00 0.666D+00 Coeff: 0.928D-02-0.148D+00 0.473D+00 0.666D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.96D-05 DE=-7.52D-07 OVMax= 7.96D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803399437292 Delta-E= -0.000012683864 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803399437292 IErMin= 1 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.96D-05 DE=-1.27D-05 OVMax= 5.92D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803399441859 Delta-E= -0.000000004566 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803399441859 IErMin= 1 ErrMin= 5.68D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D+00 0.549D+00 Coeff: 0.451D+00 0.549D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.60D-05 DE=-4.57D-09 OVMax= 2.69D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803399447524 Delta-E= -0.000000005665 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803399447524 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 9.37D-10 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.148D+00 0.890D+00 Coeff: -0.377D-01 0.148D+00 0.890D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=5.72D-06 DE=-5.67D-09 OVMax= 5.72D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803399447802 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803399447802 IErMin= 4 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 9.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.374D-01 0.264D+00 0.715D+00 Coeff: -0.166D-01 0.374D-01 0.264D+00 0.715D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=6.77D-07 DE=-2.79D-10 OVMax= 1.17D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803399447809 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803399447809 IErMin= 5 ErrMin= 9.23D-08 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.195D-01-0.102D+00 0.276D+00 0.843D+00 Coeff: 0.226D-02-0.195D-01-0.102D+00 0.276D+00 0.843D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=4.35D-07 DE=-6.37D-12 OVMax= 6.31D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803399447811 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803399447811 IErMin= 6 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 5.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.771D-02-0.455D-01 0.453D-02 0.187D+00 0.860D+00 Coeff: 0.187D-02-0.771D-02-0.455D-01 0.453D-02 0.187D+00 0.860D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=1.10D-07 DE=-1.96D-12 OVMax= 1.69D-07 SCF Done: E(UB+HF-LYP) = -117.803399448 A.U. after 10 cycles Convg = 0.5543D-08 -V/T = 2.0085 S**2 = 0.9831 KE= 1.168071201809D+02 PE=-4.102413442721D+02 EE= 1.065753557671D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9831, after 0.0521 Leave Link 502 at Wed Mar 18 10:07:51 2009, MaxMem= 157286400 cpu: 14.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:07:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:07:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:08:01 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.23895129D-02-1.36367252D-01 2.55862298D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080121 -0.000288308 0.000312171 2 6 0.001344195 0.000171338 0.000282028 3 6 0.000085160 0.000098769 -0.000178784 4 1 -0.000153822 0.000284636 -0.000038984 5 1 0.000352135 -0.000065067 -0.000104041 6 1 -0.001079487 0.000512519 0.000273688 7 1 -0.000493629 -0.000765626 -0.000427523 8 1 0.000054055 0.000055351 -0.000233485 9 1 -0.000028485 -0.000003613 0.000114931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344195 RMS 0.000429772 Leave Link 716 at Wed Mar 18 10:08:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001441271 RMS 0.000380113 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.00037 0.00086 0.00545 0.00647 0.03861 Eigenvalues --- 0.04474 0.07635 0.08045 0.09679 0.10320 Eigenvalues --- 0.11149 0.11578 0.18248 0.29582 0.30010 Eigenvalues --- 0.31537 0.34387 0.35933 0.36035 0.36179 Eigenvalues --- 0.363681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.00426364D-04. Quartic linear search produced a step of 0.03710. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.066 Iteration 1 RMS(Cart)= 0.01859590 RMS(Int)= 0.00026283 Iteration 2 RMS(Cart)= 0.00026965 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81638 -0.00023 0.00000 0.00037 0.00036 2.81674 R2 2.81679 0.00008 0.00000 0.00032 0.00031 2.81711 R3 2.10757 -0.00007 0.00000 -0.00012 -0.00012 2.10745 R4 2.10877 -0.00017 0.00000 -0.00053 -0.00053 2.10824 R5 2.06563 -0.00006 0.00001 -0.00014 -0.00013 2.06550 R6 2.06284 0.00048 -0.00002 0.00022 0.00020 2.06304 R7 2.06457 0.00015 -0.00001 0.00005 0.00005 2.06462 R8 2.06352 0.00006 0.00000 0.00000 0.00000 2.06352 A1 2.03045 -0.00030 -0.00002 -0.00211 -0.00213 2.02832 A2 1.89897 0.00040 -0.00009 0.00061 0.00052 1.89949 A3 1.91485 -0.00029 0.00009 -0.00008 0.00001 1.91486 A4 1.91761 -0.00029 0.00010 -0.00059 -0.00048 1.91712 A5 1.89640 0.00049 -0.00009 0.00111 0.00102 1.89742 A6 1.79031 0.00003 0.00002 0.00150 0.00152 1.79183 A7 2.12116 -0.00110 0.00022 -0.00424 -0.00402 2.11714 A8 2.10515 -0.00035 0.00010 -0.00012 -0.00002 2.10513 A9 2.05203 0.00144 -0.00035 0.00409 0.00374 2.05577 A10 2.11260 -0.00007 -0.00003 -0.00177 -0.00181 2.11079 A11 2.10048 0.00001 0.00000 0.00093 0.00092 2.10140 A12 2.06659 0.00005 -0.00003 0.00032 0.00028 2.06688 D1 0.41912 0.00022 0.00104 0.02707 0.02811 0.44723 D2 -2.83075 0.00021 0.00074 0.02429 0.02503 -2.80572 D3 2.59544 -0.00006 0.00108 0.02520 0.02628 2.62172 D4 -0.65443 -0.00007 0.00078 0.02242 0.02320 -0.63123 D5 -1.74187 0.00004 0.00110 0.02725 0.02835 -1.71352 D6 1.29145 0.00002 0.00080 0.02446 0.02527 1.31671 D7 0.38943 0.00021 0.00146 0.03502 0.03648 0.42591 D8 -2.84356 0.00015 0.00071 0.02828 0.02899 -2.81457 D9 -1.77735 0.00014 0.00152 0.03631 0.03783 -1.73953 D10 1.27284 0.00008 0.00076 0.02957 0.03034 1.30318 D11 2.55990 0.00000 0.00149 0.03426 0.03575 2.59565 D12 -0.67309 -0.00006 0.00074 0.02752 0.02826 -0.64483 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.061654 0.001800 NO RMS Displacement 0.018598 0.001200 NO Predicted change in Energy=-4.118364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:08:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008505 -0.006277 0.002027 2 6 0 1.481983 0.004697 0.011278 3 6 0 -0.676888 1.326226 0.007805 4 1 0 -0.358705 -0.601652 -0.873527 5 1 0 -0.385851 -0.599768 0.868064 6 1 0 2.041127 0.847894 0.424877 7 1 0 2.046404 -0.875907 -0.301464 8 1 0 -0.163576 2.213763 -0.369628 9 1 0 -1.723729 1.418067 0.304600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490557 0.000000 3 C 1.490750 2.531240 0.000000 4 H 1.115216 2.130416 2.143525 0.000000 5 H 1.115635 2.142024 2.129367 1.741804 0.000000 6 H 2.260399 1.093018 2.791122 3.089698 2.860484 7 H 2.251891 1.091715 3.515873 2.487373 2.712917 8 H 2.256270 2.780814 1.092550 2.866802 3.081760 9 H 2.249956 3.515714 1.091970 2.707497 2.485773 6 7 8 9 6 H 0.000000 7 H 1.870585 0.000000 8 H 2.712481 3.799305 0.000000 9 H 3.809686 4.454608 1.876644 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7520540 9.4148364 8.0212715 Leave Link 202 at Wed Mar 18 10:08:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0587010850 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:08:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:08:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:08:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9832 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832709348689 Leave Link 401 at Wed Mar 18 10:08:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803150495783 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803150495783 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 GapD= 0.159 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.10D-04 MaxDP=6.54D-03 OVMax= 9.05D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803409033687 Delta-E= -0.000258537904 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803409033687 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.127D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=9.70D-04 DE=-2.59D-04 OVMax= 3.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803423779837 Delta-E= -0.000014746150 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803423779837 IErMin= 3 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 9.05D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-02-0.216D+00 0.121D+01 Coeff: 0.506D-02-0.216D+00 0.121D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.75D-04 DE=-1.47D-05 OVMax= 8.42D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803424562932 Delta-E= -0.000000783096 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803424562932 IErMin= 4 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 9.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.192D+00 0.613D+00 0.567D+00 Coeff: 0.119D-01-0.192D+00 0.613D+00 0.567D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=8.95D-05 DE=-7.83D-07 OVMax= 1.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803436420516 Delta-E= -0.000011857583 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803436420516 IErMin= 1 ErrMin= 6.32D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=8.95D-05 DE=-1.19D-05 OVMax= 4.71D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803436426308 Delta-E= -0.000000005793 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803436426308 IErMin= 1 ErrMin= 6.32D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D+00 0.614D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=1.72D-05 DE=-5.79D-09 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803436428965 Delta-E= -0.000000002657 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803436428965 IErMin= 3 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.249D+00 0.791D+00 Coeff: -0.393D-01 0.249D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=4.78D-06 DE=-2.66D-09 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803436429388 Delta-E= -0.000000000423 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803436429388 IErMin= 4 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.249D-01 0.117D+00 0.871D+00 Coeff: -0.126D-01 0.249D-01 0.117D+00 0.871D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=7.82D-07 DE=-4.23D-10 OVMax= 1.28D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803436429395 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803436429395 IErMin= 5 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.295D-01-0.853D-01 0.197D+00 0.915D+00 Coeff: 0.261D-02-0.295D-01-0.853D-01 0.197D+00 0.915D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.03D-07 DE=-6.68D-12 OVMax= 7.26D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803436429396 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803436429396 IErMin= 6 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.130D-01-0.411D-01 0.962D-02 0.326D+00 0.716D+00 Coeff: 0.195D-02-0.130D-01-0.411D-01 0.962D-02 0.326D+00 0.716D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=1.07D-07 DE=-1.34D-12 OVMax= 1.65D-07 SCF Done: E(UB+HF-LYP) = -117.803436429 A.U. after 10 cycles Convg = 0.5668D-08 -V/T = 2.0085 S**2 = 0.9825 KE= 1.168072904845D+02 PE=-4.102484370950D+02 EE= 1.065790090962D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9825, after 0.0520 Leave Link 502 at Wed Mar 18 10:08:29 2009, MaxMem= 157286400 cpu: 14.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:08:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:08:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:08:38 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.30771400D-02-1.37007790D-01 1.35738300D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161161 -0.000369889 0.000241460 2 6 0.001030472 0.000183930 0.000263995 3 6 0.000107934 0.000061274 -0.000174790 4 1 -0.000095837 0.000253155 -0.000034142 5 1 0.000274744 -0.000036119 -0.000060865 6 1 -0.000804163 0.000371206 0.000220933 7 1 -0.000358314 -0.000559726 -0.000374598 8 1 0.000036346 0.000069324 -0.000199551 9 1 -0.000030021 0.000026846 0.000117558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030472 RMS 0.000336873 Leave Link 716 at Wed Mar 18 10:08:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001073193 RMS 0.000292485 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 8.98D-01 RLast= 1.04D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.683 Quartic linear search produced a step of 1.36525. Iteration 1 RMS(Cart)= 0.02539617 RMS(Int)= 0.00049036 Iteration 2 RMS(Cart)= 0.00050284 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81674 -0.00013 0.00050 0.00000 0.00050 2.81724 R2 2.81711 0.00009 0.00043 0.00000 0.00043 2.81754 R3 2.10745 -0.00008 -0.00016 0.00000 -0.00016 2.10729 R4 2.10824 -0.00012 -0.00072 0.00000 -0.00072 2.10752 R5 2.06550 -0.00004 -0.00017 0.00000 -0.00017 2.06533 R6 2.06304 0.00037 0.00028 0.00000 0.00028 2.06332 R7 2.06462 0.00014 0.00007 0.00000 0.00007 2.06469 R8 2.06352 0.00006 0.00000 0.00000 0.00000 2.06352 A1 2.02832 -0.00033 -0.00291 0.00000 -0.00291 2.02541 A2 1.89949 0.00034 0.00071 0.00000 0.00070 1.90020 A3 1.91486 -0.00020 0.00002 0.00000 0.00002 1.91488 A4 1.91712 -0.00021 -0.00066 0.00000 -0.00066 1.91646 A5 1.89742 0.00041 0.00139 0.00000 0.00139 1.89881 A6 1.79183 0.00003 0.00207 0.00000 0.00207 1.79390 A7 2.11714 -0.00082 -0.00549 0.00000 -0.00549 2.11165 A8 2.10513 -0.00026 -0.00003 0.00000 -0.00004 2.10509 A9 2.05577 0.00107 0.00510 0.00000 0.00510 2.06087 A10 2.11079 -0.00005 -0.00247 0.00000 -0.00250 2.10829 A11 2.10140 0.00003 0.00126 0.00000 0.00124 2.10264 A12 2.06688 0.00002 0.00039 0.00000 0.00036 2.06724 D1 0.44723 0.00018 0.03838 0.00000 0.03838 0.48560 D2 -2.80572 0.00019 0.03417 0.00000 0.03418 -2.77155 D3 2.62172 -0.00007 0.03588 0.00000 0.03588 2.65760 D4 -0.63123 -0.00006 0.03168 0.00000 0.03168 -0.59955 D5 -1.71352 0.00005 0.03870 0.00000 0.03870 -1.67482 D6 1.31671 0.00006 0.03450 0.00000 0.03450 1.35121 D7 0.42591 0.00016 0.04980 0.00000 0.04981 0.47571 D8 -2.81457 0.00013 0.03958 0.00000 0.03958 -2.77499 D9 -1.73953 0.00013 0.05164 0.00000 0.05164 -1.68788 D10 1.30318 0.00010 0.04142 0.00000 0.04142 1.34460 D11 2.59565 -0.00001 0.04881 0.00000 0.04881 2.64446 D12 -0.64483 -0.00005 0.03858 0.00000 0.03858 -0.60624 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.083135 0.001800 NO RMS Displacement 0.025399 0.001200 NO Predicted change in Energy=-4.284816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:08:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008513 -0.007109 0.001973 2 6 0 1.482187 0.005604 0.015974 3 6 0 -0.674678 1.326767 0.005293 4 1 0 -0.355951 -0.600769 -0.875733 5 1 0 -0.387822 -0.600311 0.866858 6 1 0 2.033650 0.835844 0.464392 7 1 0 2.048852 -0.863252 -0.324819 8 1 0 -0.174235 2.203015 -0.413621 9 1 0 -1.711230 1.427256 0.333715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490820 0.000000 3 C 1.490978 2.529358 0.000000 4 H 1.115129 2.131099 2.143173 0.000000 5 H 1.115253 2.141978 2.130308 1.742882 0.000000 6 H 2.257173 1.092927 2.790487 3.093539 2.843949 7 H 2.252227 1.091861 3.510381 2.481025 2.725181 8 H 2.254957 2.785121 1.092585 2.847415 3.089317 9 H 2.250933 3.509980 1.091970 2.722577 2.479249 6 7 8 9 6 H 0.000000 7 H 1.873503 0.000000 8 H 2.741317 3.788403 0.000000 9 H 3.793543 4.451776 1.876876 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.6229382 9.4128803 8.0413160 Leave Link 202 at Wed Mar 18 10:08:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0627825416 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:08:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:08:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:08:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9827 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832665381275 Leave Link 401 at Wed Mar 18 10:08:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802955578495 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802955578495 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 7.48D-04 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.22D-04 MaxDP=8.79D-03 OVMax= 1.24D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803437632675 Delta-E= -0.000482054180 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803437632675 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.127D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=1.30D-03 DE=-4.82D-04 OVMax= 4.36D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803465161005 Delta-E= -0.000027528330 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803465161005 IErMin= 3 ErrMin= 8.12D-05 ErrMax= 8.12D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.185D+00 0.118D+01 Coeff: 0.168D-02-0.185D+00 0.118D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.94D-04 DE=-2.75D-05 OVMax= 1.15D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803466598907 Delta-E= -0.000001437902 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803466598907 IErMin= 4 ErrMin= 6.51D-05 ErrMax= 6.51D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.194D+00 0.612D+00 0.570D+00 Coeff: 0.119D-01-0.194D+00 0.612D+00 0.570D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=1.31D-04 DE=-1.44D-06 OVMax= 2.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803478705832 Delta-E= -0.000012106925 Rises=F Damp=F DIIS: error= 8.15D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803478705832 IErMin= 1 ErrMin= 8.15D-06 ErrMax= 8.15D-06 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=1.31D-04 DE=-1.21D-05 OVMax= 5.40D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803478711945 Delta-E= -0.000000006113 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803478711945 IErMin= 1 ErrMin= 8.15D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D+00 0.564D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.09D-05 DE=-6.11D-09 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803478716879 Delta-E= -0.000000004934 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803478716879 IErMin= 3 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-01 0.179D+00 0.861D+00 Coeff: -0.399D-01 0.179D+00 0.861D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=4.42D-06 DE=-4.93D-09 OVMax= 6.90D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803478717275 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803478717275 IErMin= 4 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.180D-01 0.156D+00 0.844D+00 Coeff: -0.179D-01 0.180D-01 0.156D+00 0.844D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=9.88D-07 DE=-3.96D-10 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803478717287 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803478717287 IErMin= 5 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.209D-01-0.878D-01 0.155D+00 0.952D+00 Coeff: 0.197D-02-0.209D-01-0.878D-01 0.155D+00 0.952D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=5.18D-07 DE=-1.17D-11 OVMax= 1.03D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803478717289 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803478717289 IErMin= 6 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.961D-02-0.468D-01-0.344D-02 0.355D+00 0.703D+00 Coeff: 0.220D-02-0.961D-02-0.468D-01-0.344D-02 0.355D+00 0.703D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.39D-07 DE=-1.88D-12 OVMax= 1.98D-07 SCF Done: E(UB+HF-LYP) = -117.803478717 A.U. after 10 cycles Convg = 0.7116D-08 -V/T = 2.0085 S**2 = 0.9816 KE= 1.168075063296D+02 PE=-4.102574360873D+02 EE= 1.065836684988D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9816, after 0.0518 Leave Link 502 at Wed Mar 18 10:09:07 2009, MaxMem= 157286400 cpu: 14.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:09:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:09:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:09:16 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.40869410D-02-1.37907170D-01-2.20231031D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296188 -0.000518506 0.000129896 2 6 0.000605286 0.000192973 0.000260168 3 6 0.000122415 0.000001309 -0.000204953 4 1 -0.000017884 0.000228723 -0.000021726 5 1 0.000184445 0.000007370 0.000002523 6 1 -0.000425980 0.000196086 0.000131026 7 1 -0.000171642 -0.000280499 -0.000289279 8 1 0.000029159 0.000094475 -0.000136107 9 1 -0.000029610 0.000078069 0.000128452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605286 RMS 0.000233301 Leave Link 716 at Wed Mar 18 10:09:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000569926 RMS 0.000187949 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.02540555 RMS(Int)= 0.00049078 Iteration 2 RMS(Cart)= 0.00050306 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81724 0.00001 0.00050 0.00000 0.00050 2.81774 R2 2.81754 0.00010 0.00043 0.00000 0.00043 2.81797 R3 2.10729 -0.00010 -0.00016 0.00000 -0.00016 2.10713 R4 2.10752 -0.00006 -0.00072 0.00000 -0.00072 2.10680 R5 2.06533 -0.00001 -0.00017 0.00000 -0.00017 2.06516 R6 2.06332 0.00022 0.00028 0.00000 0.00028 2.06359 R7 2.06469 0.00014 0.00007 0.00000 0.00007 2.06475 R8 2.06352 0.00007 0.00000 0.00000 0.00000 2.06352 A1 2.02541 -0.00040 -0.00291 0.00000 -0.00292 2.02249 A2 1.90020 0.00027 0.00070 0.00000 0.00070 1.90089 A3 1.91488 -0.00008 0.00002 0.00000 0.00002 1.91490 A4 1.91646 -0.00010 -0.00066 0.00000 -0.00067 1.91579 A5 1.89881 0.00032 0.00139 0.00000 0.00139 1.90020 A6 1.79390 0.00004 0.00207 0.00000 0.00207 1.79597 A7 2.11165 -0.00044 -0.00549 0.00000 -0.00550 2.10615 A8 2.10509 -0.00013 -0.00004 0.00000 -0.00004 2.10504 A9 2.06087 0.00057 0.00510 0.00000 0.00509 2.06596 A10 2.10829 -0.00004 -0.00250 0.00000 -0.00253 2.10577 A11 2.10264 0.00008 0.00124 0.00000 0.00121 2.10384 A12 2.06724 -0.00003 0.00036 0.00000 0.00033 2.06757 D1 0.48560 0.00013 0.03838 0.00000 0.03838 0.52398 D2 -2.77155 0.00017 0.03418 0.00000 0.03418 -2.73737 D3 2.65760 -0.00009 0.03588 0.00000 0.03588 2.69348 D4 -0.59955 -0.00004 0.03168 0.00000 0.03168 -0.56788 D5 -1.67482 0.00006 0.03870 0.00000 0.03870 -1.63613 D6 1.35121 0.00011 0.03450 0.00000 0.03450 1.38571 D7 0.47571 0.00009 0.04981 0.00000 0.04981 0.52552 D8 -2.77499 0.00011 0.03958 0.00000 0.03959 -2.73540 D9 -1.68788 0.00012 0.05164 0.00000 0.05164 -1.63625 D10 1.34460 0.00014 0.04142 0.00000 0.04142 1.38602 D11 2.64446 -0.00005 0.04881 0.00000 0.04881 2.69326 D12 -0.60624 -0.00003 0.03858 0.00000 0.03858 -0.56766 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.081799 0.001800 NO RMS Displacement 0.025408 0.001200 NO Predicted change in Energy=-3.199727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:09:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008461 -0.007850 0.001904 2 6 0 1.482433 0.006549 0.020683 3 6 0 -0.672344 1.327422 0.002700 4 1 0 -0.353132 -0.599826 -0.877918 5 1 0 -0.389769 -0.600706 0.865654 6 1 0 2.026047 0.822494 0.503391 7 1 0 2.051455 -0.849594 -0.347710 8 1 0 -0.186398 2.191386 -0.456907 9 1 0 -1.697569 1.437171 0.362236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491082 0.000000 3 C 1.491205 2.527468 0.000000 4 H 1.115043 2.131777 2.142818 0.000000 5 H 1.114871 2.141932 2.131247 1.743957 0.000000 6 H 2.253926 1.092835 2.790512 3.097014 2.827171 7 H 2.252558 1.092007 3.504464 2.474984 2.737475 8 H 2.253622 2.790449 1.092619 2.827705 3.096176 9 H 2.251891 3.503677 1.091970 2.737673 2.473199 6 7 8 9 6 H 0.000000 7 H 1.876405 0.000000 8 H 2.773256 3.777231 0.000000 9 H 3.776648 4.448427 1.877092 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.4900506 9.4096844 8.0624263 Leave Link 202 at Wed Mar 18 10:09:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0665203907 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:09:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:09:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:09:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9817 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832615839405 Leave Link 401 at Wed Mar 18 10:09:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802985355268 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802985355268 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 7.48D-04 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.20D-04 MaxDP=8.61D-03 OVMax= 1.19D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803467470718 Delta-E= -0.000482115451 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803467470718 IErMin= 2 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.76D-05 MaxDP=1.34D-03 DE=-4.82D-04 OVMax= 4.20D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803495048125 Delta-E= -0.000027577407 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803495048125 IErMin= 3 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.174D+00 0.117D+01 Coeff: 0.322D-03-0.174D+00 0.117D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.79D-04 DE=-2.76D-05 OVMax= 1.11D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803496481585 Delta-E= -0.000001433459 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803496481585 IErMin= 4 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.195D+00 0.610D+00 0.572D+00 Coeff: 0.118D-01-0.195D+00 0.610D+00 0.572D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.34D-04 DE=-1.43D-06 OVMax= 2.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803509988678 Delta-E= -0.000013507094 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803509988678 IErMin= 1 ErrMin= 7.79D-06 ErrMax= 7.79D-06 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.34D-04 DE=-1.35D-05 OVMax= 5.84D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803509994933 Delta-E= -0.000000006255 Rises=F Damp=F DIIS: error= 9.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803509994933 IErMin= 1 ErrMin= 7.79D-06 ErrMax= 9.47D-06 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D+00 0.565D+00 Coeff: 0.435D+00 0.565D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.09D-05 DE=-6.26D-09 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803509999828 Delta-E= -0.000000004895 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803509999828 IErMin= 3 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.182D+00 0.856D+00 Coeff: -0.375D-01 0.182D+00 0.856D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=4.42D-06 DE=-4.89D-09 OVMax= 6.85D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803510000223 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803510000223 IErMin= 4 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.216D-01 0.168D+00 0.828D+00 Coeff: -0.179D-01 0.216D-01 0.168D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=9.59D-07 DE=-3.95D-10 OVMax= 1.55D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803510000234 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803510000234 IErMin= 5 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.200D-01-0.833D-01 0.133D+00 0.969D+00 Coeff: 0.181D-02-0.200D-01-0.833D-01 0.133D+00 0.969D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=5.05D-07 DE=-1.11D-11 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803510000236 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803510000236 IErMin= 6 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 4.90D-13 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.949D-02-0.459D-01-0.131D-01 0.358D+00 0.708D+00 Coeff: 0.217D-02-0.949D-02-0.459D-01-0.131D-01 0.358D+00 0.708D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.34D-07 DE=-1.88D-12 OVMax= 1.87D-07 SCF Done: E(UB+HF-LYP) = -117.803510000 A.U. after 10 cycles Convg = 0.6942D-08 -V/T = 2.0085 S**2 = 0.9805 KE= 1.168077047892D+02 PE=-4.102657171687D+02 EE= 1.065879819886D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9805, after 0.0517 Leave Link 502 at Wed Mar 18 10:09:42 2009, MaxMem= 157286400 cpu: 14.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:09:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:09:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:09:54 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.51647986D-02-1.38820747D-01-1.71911172D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461444 -0.000714358 -0.000000550 2 6 0.000182649 0.000195511 0.000282247 3 6 0.000120027 -0.000068388 -0.000277410 4 1 0.000058173 0.000225038 -0.000001163 5 1 0.000111530 0.000054392 0.000070891 6 1 -0.000044053 0.000042088 0.000020197 7 1 0.000017435 -0.000003607 -0.000190680 8 1 0.000041358 0.000128778 -0.000052308 9 1 -0.000025675 0.000140546 0.000148776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714358 RMS 0.000206321 Leave Link 716 at Wed Mar 18 10:09:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000525939 RMS 0.000145647 Search for a local minimum. Step number 10 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.567 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.02541310 RMS(Int)= 0.00049111 Iteration 2 RMS(Cart)= 0.00050321 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81774 0.00016 0.00050 0.00000 0.00050 2.81823 R2 2.81797 0.00012 0.00043 0.00000 0.00043 2.81840 R3 2.10713 -0.00014 -0.00016 0.00000 -0.00016 2.10696 R4 2.10680 -0.00001 -0.00072 0.00000 -0.00072 2.10608 R5 2.06516 0.00002 -0.00017 0.00000 -0.00017 2.06499 R6 2.06359 0.00008 0.00028 0.00000 0.00028 2.06387 R7 2.06475 0.00014 0.00007 0.00000 0.00007 2.06482 R8 2.06352 0.00009 0.00000 0.00000 0.00000 2.06352 A1 2.02249 -0.00053 -0.00292 0.00000 -0.00292 2.01957 A2 1.90089 0.00023 0.00070 0.00000 0.00069 1.90159 A3 1.91490 0.00004 0.00002 0.00000 0.00002 1.91492 A4 1.91579 0.00001 -0.00067 0.00000 -0.00067 1.91512 A5 1.90020 0.00026 0.00139 0.00000 0.00139 1.90160 A6 1.79597 0.00005 0.00207 0.00000 0.00207 1.79805 A7 2.10615 -0.00006 -0.00550 0.00000 -0.00550 2.10065 A8 2.10504 0.00001 -0.00004 0.00000 -0.00005 2.10499 A9 2.06596 0.00006 0.00509 0.00000 0.00508 2.07104 A10 2.10577 -0.00003 -0.00253 0.00000 -0.00256 2.10321 A11 2.10384 0.00013 0.00121 0.00000 0.00118 2.10502 A12 2.06757 -0.00009 0.00033 0.00000 0.00030 2.06788 D1 0.52398 0.00006 0.03838 0.00000 0.03838 0.56236 D2 -2.73737 0.00016 0.03418 0.00000 0.03418 -2.70319 D3 2.69348 -0.00013 0.03588 0.00000 0.03588 2.72935 D4 -0.56788 -0.00003 0.03168 0.00000 0.03168 -0.53620 D5 -1.63613 0.00007 0.03870 0.00000 0.03870 -1.59743 D6 1.38571 0.00017 0.03450 0.00000 0.03450 1.42020 D7 0.52552 0.00001 0.04981 0.00000 0.04981 0.57533 D8 -2.73540 0.00010 0.03959 0.00000 0.03959 -2.69581 D9 -1.63625 0.00009 0.05164 0.00000 0.05164 -1.58461 D10 1.38602 0.00019 0.04142 0.00000 0.04142 1.42743 D11 2.69326 -0.00011 0.04881 0.00000 0.04880 2.74207 D12 -0.56766 -0.00001 0.03858 0.00000 0.03858 -0.52907 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.080316 0.001800 NO RMS Displacement 0.025414 0.001200 NO Predicted change in Energy=-1.928868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:09:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008352 -0.008503 0.001817 2 6 0 1.482719 0.007530 0.025409 3 6 0 -0.669888 1.328186 0.000014 4 1 0 -0.350245 -0.598830 -0.880084 5 1 0 -0.391697 -0.600949 0.864452 6 1 0 2.018320 0.807866 0.541824 7 1 0 2.054208 -0.834952 -0.370094 8 1 0 -0.200039 2.178898 -0.499409 9 1 0 -1.682766 1.447799 0.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491344 0.000000 3 C 1.491432 2.525569 0.000000 4 H 1.114956 2.132451 2.142461 0.000000 5 H 1.114489 2.141886 2.132184 1.745029 0.000000 6 H 2.250658 1.092744 2.791192 3.100115 2.810166 7 H 2.252884 1.092153 3.498120 2.469258 2.749784 8 H 2.252264 2.796774 1.092654 2.807713 3.102322 9 H 2.252830 3.496809 1.091970 2.752759 2.467637 6 7 8 9 6 H 0.000000 7 H 1.879291 0.000000 8 H 2.808025 3.765852 0.000000 9 H 3.759064 4.444527 1.877290 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.3537735 9.4053617 8.0845271 Leave Link 202 at Wed Mar 18 10:10:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0699596985 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:10:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:10:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:10:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9806 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832597882776 Leave Link 401 at Wed Mar 18 10:10:10 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803002475164 DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803002475164 IErMin= 1 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 7.48D-04 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.19D-04 MaxDP=8.41D-03 OVMax= 1.14D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803484586992 Delta-E= -0.000482111828 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803484586992 IErMin= 2 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.73D-05 MaxDP=1.44D-03 DE=-4.82D-04 OVMax= 3.99D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803512197492 Delta-E= -0.000027610499 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803512197492 IErMin= 3 ErrMin= 7.96D-05 ErrMax= 7.96D-05 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02-0.162D+00 0.116D+01 Coeff: -0.106D-02-0.162D+00 0.116D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=4.63D-04 DE=-2.76D-05 OVMax= 1.06D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803513626883 Delta-E= -0.000001429391 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803513626883 IErMin= 4 ErrMin= 6.52D-05 ErrMax= 6.52D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.195D+00 0.607D+00 0.575D+00 Coeff: 0.117D-01-0.195D+00 0.607D+00 0.575D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.37D-04 DE=-1.43D-06 OVMax= 2.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803528641332 Delta-E= -0.000015014448 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803528641332 IErMin= 1 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.37D-04 DE=-1.50D-05 OVMax= 6.34D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803528647872 Delta-E= -0.000000006541 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803528647872 IErMin= 1 ErrMin= 7.42D-06 ErrMax= 9.30D-06 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D+00 0.567D+00 Coeff: 0.433D+00 0.567D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.10D-05 DE=-6.54D-09 OVMax= 2.23D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803528652756 Delta-E= -0.000000004883 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803528652756 IErMin= 3 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-01 0.185D+00 0.850D+00 Coeff: -0.354D-01 0.185D+00 0.850D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=4.47D-06 DE=-4.88D-09 OVMax= 6.77D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803528653159 Delta-E= -0.000000000404 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803528653159 IErMin= 4 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.243D-01 0.175D+00 0.818D+00 Coeff: -0.180D-01 0.243D-01 0.175D+00 0.818D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=9.25D-07 DE=-4.04D-10 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803528653170 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803528653170 IErMin= 5 ErrMin= 9.33D-08 ErrMax= 9.33D-08 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.192D-01-0.788D-01 0.115D+00 0.982D+00 Coeff: 0.166D-02-0.192D-01-0.788D-01 0.115D+00 0.982D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=4.78D-07 DE=-1.08D-11 OVMax= 1.03D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803528653172 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803528653172 IErMin= 6 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 3.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.943D-02-0.451D-01-0.215D-01 0.363D+00 0.711D+00 Coeff: 0.214D-02-0.943D-02-0.451D-01-0.215D-01 0.363D+00 0.711D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.33D-07 DE=-1.62D-12 OVMax= 1.77D-07 SCF Done: E(UB+HF-LYP) = -117.803528653 A.U. after 10 cycles Convg = 0.6870D-08 -V/T = 2.0085 S**2 = 0.9791 KE= 1.168078876744D+02 PE=-4.102733629703D+02 EE= 1.065919869442D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9791, after 0.0514 Leave Link 502 at Wed Mar 18 10:10:27 2009, MaxMem= 157286400 cpu: 14.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:10:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:10:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:10:37 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.62947342D-02-1.39733571D-01-3.13117420D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659116 -0.000962069 -0.000151381 2 6 -0.000238278 0.000195791 0.000331912 3 6 0.000105115 -0.000145170 -0.000392665 4 1 0.000131788 0.000241086 0.000029103 5 1 0.000055312 0.000103734 0.000143796 6 1 0.000342445 -0.000091222 -0.000110811 7 1 0.000209257 0.000270907 -0.000081081 8 1 0.000070145 0.000173052 0.000051781 9 1 -0.000016669 0.000213892 0.000179347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962069 RMS 0.000289489 Leave Link 716 at Wed Mar 18 10:10:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000703347 RMS 0.000214859 Search for a local minimum. Step number 11 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Eigenvalues --- 0.00029 0.00092 0.00647 0.00801 0.03864 Eigenvalues --- 0.04654 0.08041 0.08143 0.09679 0.10601 Eigenvalues --- 0.11250 0.11583 0.18813 0.29593 0.30024 Eigenvalues --- 0.31605 0.34414 0.35958 0.36039 0.36186 Eigenvalues --- 0.363781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.32754237D-05. Quartic linear search produced a step of 0.81756. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.04463236 RMS(Int)= 0.00145629 Iteration 2 RMS(Cart)= 0.00152590 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81823 0.00032 0.00041 0.00097 0.00138 2.81961 R2 2.81840 0.00015 0.00035 0.00107 0.00143 2.81982 R3 2.10696 -0.00019 -0.00013 -0.00104 -0.00117 2.10579 R4 2.10608 0.00004 -0.00059 -0.00031 -0.00090 2.10518 R5 2.06499 0.00005 -0.00014 0.00017 0.00002 2.06501 R6 2.06387 -0.00007 0.00023 -0.00010 0.00012 2.06399 R7 2.06482 0.00014 0.00005 0.00019 0.00024 2.06506 R8 2.06352 0.00010 0.00000 0.00024 0.00024 2.06376 A1 2.01957 -0.00070 -0.00239 -0.00489 -0.00728 2.01229 A2 1.90159 0.00021 0.00057 -0.00001 0.00054 1.90213 A3 1.91492 0.00017 0.00002 0.00107 0.00108 1.91600 A4 1.91512 0.00013 -0.00055 0.00157 0.00101 1.91613 A5 1.90160 0.00023 0.00114 -0.00058 0.00055 1.90215 A6 1.79805 0.00006 0.00169 0.00388 0.00557 1.80361 A7 2.10065 0.00031 -0.00450 0.00096 -0.00355 2.09710 A8 2.10499 0.00015 -0.00004 0.00339 0.00335 2.10834 A9 2.07104 -0.00044 0.00416 -0.00360 0.00055 2.07159 A10 2.10321 -0.00002 -0.00209 -0.00106 -0.00317 2.10004 A11 2.10502 0.00020 0.00096 0.00290 0.00385 2.10887 A12 2.06788 -0.00015 0.00025 -0.00033 -0.00010 2.06778 D1 0.56236 -0.00001 0.03138 0.04119 0.07257 0.63493 D2 -2.70319 0.00016 0.02794 0.04804 0.07598 -2.62721 D3 2.72935 -0.00019 0.02933 0.03965 0.06898 2.79834 D4 -0.53620 -0.00002 0.02590 0.04650 0.07240 -0.46380 D5 -1.59743 0.00008 0.03164 0.04477 0.07641 -1.52102 D6 1.42020 0.00025 0.02820 0.05162 0.07982 1.50003 D7 0.57533 -0.00009 0.04072 0.02782 0.06854 0.64387 D8 -2.69581 0.00011 0.03237 0.04162 0.07399 -2.62182 D9 -1.58461 0.00006 0.04222 0.03024 0.07245 -1.51216 D10 1.42743 0.00026 0.03386 0.04403 0.07790 1.50533 D11 2.74207 -0.00020 0.03990 0.02515 0.06505 2.80712 D12 -0.52907 0.00000 0.03155 0.03895 0.07050 -0.45858 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.126024 0.001800 NO RMS Displacement 0.044644 0.001200 NO Predicted change in Energy=-3.237213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:10:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010569 -0.012283 0.001893 2 6 0 1.480980 0.009348 0.034958 3 6 0 -0.667544 1.327440 -0.010278 4 1 0 -0.345037 -0.604463 -0.880829 5 1 0 -0.398331 -0.598237 0.866370 6 1 0 2.006259 0.776964 0.608512 7 1 0 2.062121 -0.798415 -0.415302 8 1 0 -0.220772 2.156000 -0.565301 9 1 0 -1.654845 1.470691 0.434009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492072 0.000000 3 C 1.492187 2.521025 0.000000 4 H 1.114336 2.133019 2.143389 0.000000 5 H 1.114012 2.142946 2.132889 1.748023 0.000000 6 H 2.249109 1.092756 2.799133 3.107261 2.782035 7 H 2.255681 1.092218 3.483443 2.459419 2.781471 8 H 2.251077 2.804351 1.092780 2.781215 3.109184 9 H 2.256011 3.482552 1.092097 2.784001 2.458907 6 7 8 9 6 H 0.000000 7 H 1.879664 0.000000 8 H 2.870408 3.736665 0.000000 9 H 3.730334 4.436892 1.877455 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.0035070 9.4032626 8.1264258 Leave Link 202 at Wed Mar 18 10:10:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0676454645 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:10:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:10:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:10:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9790 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832839091968 Leave Link 401 at Wed Mar 18 10:10:48 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.801963466738 DIIS: error= 2.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801963466738 IErMin= 1 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 2.33D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.184 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.184 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.37D-04 MaxDP=1.20D-02 OVMax= 1.88D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803460394807 Delta-E= -0.001496928068 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803460394807 IErMin= 2 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 2.33D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: -0.125D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=2.65D-03 DE=-1.50D-03 OVMax= 6.14D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803545473893 Delta-E= -0.000085079086 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803545473893 IErMin= 3 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 6.90D-06 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.116D-01-0.600D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D-01-0.599D-01 0.107D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=8.25D-04 DE=-8.51D-05 OVMax= 1.50D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803549944502 Delta-E= -0.000004470609 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803549944502 IErMin= 4 ErrMin= 8.87D-05 ErrMax= 8.87D-05 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 6.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.190D+00 0.549D+00 0.630D+00 Coeff: 0.112D-01-0.190D+00 0.549D+00 0.630D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.06D-04 DE=-4.47D-06 OVMax= 4.70D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803551356509 Delta-E= -0.000001412007 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803551356509 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 6.89D-08 BMatP= 4.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.285D-01 0.366D-01 0.127D+00 0.862D+00 Coeff: 0.255D-02-0.285D-01 0.366D-01 0.127D+00 0.862D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=3.72D-05 DE=-1.41D-06 OVMax= 6.12D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803565632651 Delta-E= -0.000014276142 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803565632651 IErMin= 1 ErrMin= 6.55D-06 ErrMax= 6.55D-06 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=3.72D-05 DE=-1.43D-05 OVMax= 6.19D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803565638683 Delta-E= -0.000000006032 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803565638683 IErMin= 1 ErrMin= 6.55D-06 ErrMax= 6.82D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D+00 0.601D+00 Coeff: 0.399D+00 0.601D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=1.87D-05 DE=-6.03D-09 OVMax= 2.13D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803565641996 Delta-E= -0.000000003314 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803565641996 IErMin= 3 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.233D+00 0.777D+00 Coeff: -0.103D-01 0.233D+00 0.777D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=4.61D-06 DE=-3.31D-09 OVMax= 5.22D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803565642364 Delta-E= -0.000000000368 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803565642364 IErMin= 4 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.666D-01 0.272D+00 0.676D+00 Coeff: -0.146D-01 0.666D-01 0.272D+00 0.676D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=6.20D-07 DE=-3.68D-10 OVMax= 1.08D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803565642374 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803565642374 IErMin= 5 ErrMin= 6.22D-08 ErrMax= 6.22D-08 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.708D-02 0.369D-01 0.179D+00 0.780D+00 Coeff: -0.363D-02 0.708D-02 0.369D-01 0.179D+00 0.780D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.38D-07 DE=-1.06D-11 OVMax= 3.64D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803565642375 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803565642375 IErMin= 6 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 4.67D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.958D-02-0.364D-01-0.642D-01 0.291D+00 0.818D+00 Coeff: 0.135D-02-0.958D-02-0.364D-01-0.642D-01 0.291D+00 0.818D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=1.31D-07 DE=-7.67D-13 OVMax= 2.31D-07 SCF Done: E(UB+HF-LYP) = -117.803565642 A.U. after 11 cycles Convg = 0.7577D-08 -V/T = 2.0085 S**2 = 0.9752 KE= 1.168067615005D+02 PE=-4.102686573310D+02 EE= 1.065906847236D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9752, after 0.0509 Leave Link 502 at Wed Mar 18 10:11:06 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:11:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:11:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:11:15 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.52736683D-02-1.38402848D-01-2.61150492D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737177 -0.001040380 -0.000150391 2 6 -0.000304967 0.000101830 0.000518695 3 6 0.000050306 -0.000116464 -0.000568395 4 1 0.000110356 0.000261493 0.000042957 5 1 0.000105222 0.000139355 0.000088221 6 1 0.000358571 -0.000028713 -0.000222926 7 1 0.000223905 0.000350810 -0.000090665 8 1 0.000110061 0.000123382 0.000169797 9 1 0.000083723 0.000208686 0.000212709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040380 RMS 0.000332955 Leave Link 716 at Wed Mar 18 10:11:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000910251 RMS 0.000256333 Search for a local minimum. Step number 12 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.14D+00 RLast= 2.53D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.395 Quartic linear search produced a step of 0.79005. Iteration 1 RMS(Cart)= 0.03527852 RMS(Int)= 0.00090992 Iteration 2 RMS(Cart)= 0.00095186 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81961 0.00029 0.00109 0.00000 0.00109 2.82069 R2 2.81982 0.00009 0.00113 0.00000 0.00113 2.82095 R3 2.10579 -0.00021 -0.00093 0.00000 -0.00093 2.10486 R4 2.10518 -0.00004 -0.00071 0.00000 -0.00071 2.10446 R5 2.06501 0.00004 0.00002 0.00000 0.00002 2.06503 R6 2.06399 -0.00010 0.00010 0.00000 0.00010 2.06409 R7 2.06506 0.00005 0.00019 0.00000 0.00019 2.06524 R8 2.06376 0.00004 0.00019 0.00000 0.00019 2.06395 A1 2.01229 -0.00091 -0.00575 0.00000 -0.00577 2.00652 A2 1.90213 0.00029 0.00043 0.00000 0.00042 1.90255 A3 1.91600 0.00021 0.00085 0.00000 0.00084 1.91683 A4 1.91613 0.00018 0.00080 0.00000 0.00079 1.91692 A5 1.90215 0.00029 0.00044 0.00000 0.00043 1.90257 A6 1.80361 0.00004 0.00440 0.00000 0.00439 1.80800 A7 2.09710 0.00032 -0.00280 0.00000 -0.00281 2.09429 A8 2.10834 0.00020 0.00265 0.00000 0.00264 2.11099 A9 2.07159 -0.00048 0.00043 0.00000 0.00043 2.07202 A10 2.10004 -0.00004 -0.00250 0.00000 -0.00251 2.09754 A11 2.10887 0.00019 0.00304 0.00000 0.00303 2.11190 A12 2.06778 -0.00012 -0.00008 0.00000 -0.00008 2.06770 D1 0.63493 -0.00009 0.05733 0.00000 0.05733 0.69226 D2 -2.62721 0.00019 0.06003 0.00000 0.06003 -2.56718 D3 2.79834 -0.00029 0.05450 0.00000 0.05450 2.85284 D4 -0.46380 0.00000 0.05720 0.00000 0.05720 -0.40660 D5 -1.52102 0.00003 0.06037 0.00000 0.06037 -1.46065 D6 1.50003 0.00031 0.06307 0.00000 0.06307 1.56309 D7 0.64387 -0.00014 0.05415 0.00000 0.05415 0.69803 D8 -2.62182 0.00016 0.05845 0.00000 0.05845 -2.56337 D9 -1.51216 0.00001 0.05724 0.00000 0.05724 -1.45492 D10 1.50533 0.00031 0.06154 0.00000 0.06154 1.56687 D11 2.80712 -0.00029 0.05140 0.00000 0.05140 2.85851 D12 -0.45858 0.00001 0.05570 0.00000 0.05570 -0.40288 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.096078 0.001800 NO RMS Displacement 0.035289 0.001200 NO Predicted change in Energy=-2.358268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:11:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012359 -0.015328 0.001966 2 6 0 1.479511 0.010790 0.042411 3 6 0 -0.665687 1.326742 -0.018289 4 1 0 -0.340988 -0.608949 -0.881363 5 1 0 -0.403576 -0.596180 0.867842 6 1 0 1.996415 0.749931 0.659355 7 1 0 2.068498 -0.766621 -0.449300 8 1 0 -0.239184 2.136459 -0.615650 9 1 0 -1.630370 1.490201 0.467060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492647 0.000000 3 C 1.492783 2.517398 0.000000 4 H 1.113846 2.133460 2.144115 0.000000 5 H 1.113635 2.143774 2.133439 1.750371 0.000000 6 H 2.247878 1.092766 2.806902 3.111883 2.759609 7 H 2.257885 1.092270 3.470404 2.452989 2.806254 8 H 2.250130 2.811659 1.092880 2.760114 3.113694 9 H 2.258515 3.469920 1.092197 2.808413 2.453291 6 7 8 9 6 H 0.000000 7 H 1.879958 0.000000 8 H 2.923354 3.712268 0.000000 9 H 3.706555 4.428835 1.877581 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.7155336 9.4009787 8.1615070 Leave Link 202 at Wed Mar 18 10:11:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0658413671 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:11:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:11:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:11:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9750 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833258558982 Leave Link 401 at Wed Mar 18 10:11:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802587709602 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802587709602 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 GapD= 0.173 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.82D-04 MaxDP=9.56D-03 OVMax= 1.49D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803523928408 Delta-E= -0.000936218806 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803523928408 IErMin= 2 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 4.59D-05 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.125D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.21D-03 DE=-9.36D-04 OVMax= 4.68D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803577417613 Delta-E= -0.000053489205 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803577417613 IErMin= 3 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 4.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.107D-01-0.694D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.107D-01-0.693D-01 0.108D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=6.62D-04 DE=-5.35D-05 OVMax= 1.14D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803580245597 Delta-E= -0.000002827984 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803580245597 IErMin= 4 ErrMin= 6.70D-05 ErrMax= 6.70D-05 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 4.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.189D+00 0.548D+00 0.630D+00 Coeff: 0.111D-01-0.189D+00 0.548D+00 0.630D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.45D-04 DE=-2.83D-06 OVMax= 3.56D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803581087032 Delta-E= -0.000000841434 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803581087032 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.297D-01 0.403D-01 0.134D+00 0.853D+00 Coeff: 0.262D-02-0.297D-01 0.403D-01 0.134D+00 0.853D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.37D-05 DE=-8.41D-07 OVMax= 4.78D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803591944535 Delta-E= -0.000010857503 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803591944535 IErMin= 1 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.37D-05 DE=-1.09D-05 OVMax= 5.62D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803591950506 Delta-E= -0.000000005971 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803591950506 IErMin= 2 ErrMin= 5.42D-06 ErrMax= 5.42D-06 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D+00 0.652D+00 Coeff: 0.348D+00 0.652D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=1.59D-05 DE=-5.97D-09 OVMax= 1.82D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803591952414 Delta-E= -0.000000001907 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803591952414 IErMin= 3 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 8.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.292D+00 0.720D+00 Coeff: -0.126D-01 0.292D+00 0.720D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=4.87D-06 DE=-1.91D-09 OVMax= 5.45D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803591952819 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803591952819 IErMin= 4 ErrMin= 3.14D-07 ErrMax= 3.14D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.857D-01 0.249D+00 0.679D+00 Coeff: -0.135D-01 0.857D-01 0.249D+00 0.679D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=5.95D-07 DE=-4.06D-10 OVMax= 1.02D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803591952828 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803591952828 IErMin= 5 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.262D-02 0.126D-01 0.113D+00 0.874D+00 Coeff: -0.195D-02 0.262D-02 0.126D-01 0.113D+00 0.874D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.23D-07 DE=-8.75D-12 OVMax= 4.96D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803591952829 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803591952829 IErMin= 6 ErrMin= 2.98D-08 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.114D-01-0.310D-01-0.563D-01 0.362D+00 0.735D+00 Coeff: 0.117D-02-0.114D-01-0.310D-01-0.563D-01 0.362D+00 0.735D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=1.08D-07 DE=-5.12D-13 OVMax= 2.42D-07 SCF Done: E(UB+HF-LYP) = -117.803591953 A.U. after 11 cycles Convg = 0.6330D-08 -V/T = 2.0085 S**2 = 0.9712 KE= 1.168057231857D+02 PE=-4.102647248222D+02 EE= 1.065895683166D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9712, after 0.0503 Leave Link 502 at Wed Mar 18 10:11:43 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:11:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:11:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:11:54 2009, MaxMem= 157286400 cpu: 5.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.41573318D-02-1.36887919D-01-2.22338977D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898249 -0.001267276 -0.000147533 2 6 -0.000375497 0.000053722 0.000765249 3 6 0.000038086 -0.000091316 -0.000803255 4 1 0.000084562 0.000305747 0.000065895 5 1 0.000174856 0.000175452 0.000027374 6 1 0.000386030 0.000045630 -0.000333966 7 1 0.000239228 0.000449951 -0.000130248 8 1 0.000154049 0.000107642 0.000287467 9 1 0.000196936 0.000220448 0.000269019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267276 RMS 0.000421777 Leave Link 716 at Wed Mar 18 10:11:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001275419 RMS 0.000337669 Search for a local minimum. Step number 13 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.17068 0.00000 0.00101 0.00654 0.03214 Eigenvalues --- 0.03882 0.06570 0.08039 0.08493 0.09755 Eigenvalues --- 0.11032 0.11545 0.12898 0.29498 0.30013 Eigenvalues --- 0.31622 0.33470 0.35630 0.35988 0.36126 Eigenvalues --- 0.363271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70701134D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.08349420 RMS(Int)= 0.00270648 Iteration 2 RMS(Cart)= 0.00378638 RMS(Int)= 0.00054571 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00054570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82069 0.00027 0.00000 0.00031 0.00031 2.82101 R2 2.82095 0.00004 0.00000 -0.00193 -0.00193 2.81902 R3 2.10486 -0.00024 0.00000 -0.00865 -0.00865 2.09622 R4 2.10446 -0.00013 0.00000 -0.02350 -0.02350 2.08097 R5 2.06503 0.00003 0.00000 -0.00348 -0.00348 2.06155 R6 2.06409 -0.00013 0.00000 -0.00329 -0.00329 2.06080 R7 2.06524 -0.00002 0.00000 -0.01600 -0.01600 2.04925 R8 2.06395 -0.00002 0.00000 -0.01151 -0.01151 2.05245 A1 2.00652 -0.00128 0.00000 -0.11483 -0.11458 1.89194 A2 1.90255 0.00044 0.00000 0.04980 0.04949 1.95203 A3 1.91683 0.00028 0.00000 0.01503 0.01504 1.93187 A4 1.91692 0.00025 0.00000 0.01867 0.01911 1.93603 A5 1.90257 0.00043 0.00000 0.04378 0.04309 1.94567 A6 1.80800 0.00001 0.00000 -0.00050 -0.00171 1.80629 A7 2.09429 0.00034 0.00000 -0.00385 -0.00479 2.08950 A8 2.11099 0.00023 0.00000 0.01925 0.01831 2.12929 A9 2.07202 -0.00053 0.00000 -0.00727 -0.00822 2.06381 A10 2.09754 -0.00003 0.00000 -0.00126 -0.00201 2.09552 A11 2.11190 0.00018 0.00000 0.00219 0.00144 2.11334 A12 2.06770 -0.00011 0.00000 0.00646 0.00571 2.07341 D1 0.69226 -0.00016 0.00000 -0.04260 -0.04191 0.65035 D2 -2.56718 0.00026 0.00000 0.03791 0.03863 -2.52855 D3 2.85284 -0.00040 0.00000 -0.06193 -0.06260 2.79024 D4 -0.40660 0.00001 0.00000 0.01858 0.01794 -0.38866 D5 -1.46065 -0.00001 0.00000 -0.02791 -0.02797 -1.48862 D6 1.56309 0.00041 0.00000 0.05261 0.05257 1.61566 D7 0.69803 -0.00019 0.00000 -0.02841 -0.02793 0.67010 D8 -2.56337 0.00024 0.00000 0.04487 0.04537 -2.51800 D9 -1.45492 -0.00003 0.00000 -0.02458 -0.02456 -1.47948 D10 1.56687 0.00040 0.00000 0.04869 0.04873 1.61560 D11 2.85851 -0.00040 0.00000 -0.05731 -0.05784 2.80067 D12 -0.40288 0.00003 0.00000 0.01597 0.01545 -0.38743 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.204362 0.001800 NO RMS Displacement 0.085130 0.001200 NO Predicted change in Energy=-3.742796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:11:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050232 -0.072963 -0.000851 2 6 0 1.437798 0.035096 0.049918 3 6 0 -0.621844 1.304731 -0.024884 4 1 0 -0.391782 -0.658984 -0.878578 5 1 0 -0.427787 -0.651239 0.856873 6 1 0 1.902737 0.828121 0.637332 7 1 0 2.086736 -0.679198 -0.457930 8 1 0 -0.131040 2.086690 -0.593751 9 1 0 -1.552327 1.534790 0.485905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492812 0.000000 3 C 1.491764 2.420680 0.000000 4 H 1.109271 2.165921 2.153579 0.000000 5 H 1.101200 2.145376 2.154292 1.735841 0.000000 6 H 2.243506 1.090923 2.653148 3.126385 2.769125 7 H 2.267835 1.090526 3.385249 2.514041 2.837660 8 H 2.241018 2.661691 1.084416 2.772696 3.112656 9 H 2.253461 3.373427 1.086108 2.832194 2.486148 6 7 8 9 6 H 0.000000 7 H 1.872289 0.000000 8 H 2.689946 3.547832 0.000000 9 H 3.529841 4.362951 1.868237 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 33.5847389 10.1248001 8.5014104 Leave Link 202 at Wed Mar 18 10:11:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6298468572 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:12:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:12:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:12:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9698 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.835778572904 Leave Link 401 at Wed Mar 18 10:12:06 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.798476826709 DIIS: error= 4.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.798476826709 IErMin= 1 ErrMin= 4.48D-03 ErrMax= 4.48D-03 EMaxC= 1.00D-01 BMatC= 6.42D-03 BMatP= 6.42D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 GapD= 0.175 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.00D-03 MaxDP=1.16D-02 OVMax= 2.50D-02 Cycle 2 Pass 0 IDiag 1: E= -117.801918286716 Delta-E= -0.003441460007 Rises=F Damp=F DIIS: error= 5.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801918286716 IErMin= 2 ErrMin= 5.57D-04 ErrMax= 5.57D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 6.42D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: -0.862D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.857D-01 0.109D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=2.30D-03 DE=-3.44D-03 OVMax= 6.04D-03 Cycle 3 Pass 0 IDiag 1: E= -117.802018493403 Delta-E= -0.000100206687 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802018493403 IErMin= 3 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: -0.373D-01 0.368D+00 0.669D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.371D-01 0.367D+00 0.670D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.62D-05 MaxDP=9.54D-04 DE=-1.00D-04 OVMax= 1.50D-03 Cycle 4 Pass 0 IDiag 1: E= -117.802029706342 Delta-E= -0.000011212939 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802029706342 IErMin= 4 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.809D-02-0.151D+00 0.262D+00 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.808D-02-0.151D+00 0.261D+00 0.882D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=3.56D-04 DE=-1.12D-05 OVMax= 1.03D-03 Cycle 5 Pass 0 IDiag 1: E= -117.802033093059 Delta-E= -0.000003386717 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802033093059 IErMin= 5 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 7.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-02-0.659D-01 0.253D-01 0.236D+00 0.800D+00 Coeff: 0.462D-02-0.659D-01 0.253D-01 0.236D+00 0.800D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=7.25D-05 DE=-3.39D-06 OVMax= 2.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.802031493186 Delta-E= 0.000001599874 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802031493186 IErMin= 1 ErrMin= 8.81D-06 ErrMax= 8.81D-06 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=7.25D-05 DE= 1.60D-06 OVMax= 7.35D-05 Cycle 7 Pass 1 IDiag 1: E= -117.802031506145 Delta-E= -0.000000012960 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802031506145 IErMin= 2 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+00 0.729D+00 Coeff: 0.271D+00 0.729D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.81D-05 DE=-1.30D-08 OVMax= 2.67D-05 Cycle 8 Pass 1 IDiag 1: E= -117.802031508465 Delta-E= -0.000000002320 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802031508465 IErMin= 3 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 9.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.311D+00 0.704D+00 Coeff: -0.147D-01 0.311D+00 0.704D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=9.49D-06 DE=-2.32D-09 OVMax= 1.19D-05 Cycle 9 Pass 1 IDiag 1: E= -117.802031509120 Delta-E= -0.000000000655 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802031509120 IErMin= 4 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.728D-01 0.262D+00 0.688D+00 Coeff: -0.220D-01 0.728D-01 0.262D+00 0.688D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.76D-06 DE=-6.55D-10 OVMax= 4.07D-06 Cycle 10 Pass 1 IDiag 1: E= -117.802031509165 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802031509165 IErMin= 5 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 7.93D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.291D-01-0.656D-01 0.472D-01 0.105D+01 Coeff: 0.679D-03-0.291D-01-0.656D-01 0.472D-01 0.105D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=6.68D-07 DE=-4.48D-11 OVMax= 1.41D-06 Cycle 11 Pass 1 IDiag 1: E= -117.802031509169 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.802031509169 IErMin= 6 ErrMin= 7.24D-08 ErrMax= 7.24D-08 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 7.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.245D-01-0.663D-01-0.583D-01 0.523D+00 0.623D+00 Coeff: 0.297D-02-0.245D-01-0.663D-01-0.583D-01 0.523D+00 0.623D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=3.66D-07 DE=-4.29D-12 OVMax= 5.95D-07 Cycle 12 Pass 1 IDiag 1: E= -117.802031509169 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.802031509169 IErMin= 7 ErrMin= 9.17D-09 ErrMax= 9.17D-09 EMaxC= 1.00D-01 BMatC= 5.20D-14 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.878D-03-0.225D-02-0.852D-02-0.197D-01 0.915D-01 Coeff-Com: 0.940D+00 Coeff: 0.277D-03-0.878D-03-0.225D-02-0.852D-02-0.197D-01 0.915D-01 Coeff: 0.940D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=4.65D-08 DE=-5.12D-13 OVMax= 7.16D-08 SCF Done: E(UB+HF-LYP) = -117.802031509 A.U. after 12 cycles Convg = 0.2576D-08 -V/T = 2.0080 S**2 = 0.9627 KE= 1.168652397858D+02 PE=-4.114414455950D+02 EE= 1.071443274429D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9627, after 0.0485 Leave Link 502 at Wed Mar 18 10:12:25 2009, MaxMem= 157286400 cpu: 17.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:12:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:12:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:12:35 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.78972771D-02-1.21542226D-01-1.65750212D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007400299 0.010522619 -0.003172919 2 6 0.003039938 -0.008728464 -0.001196498 3 6 -0.009349797 -0.005744710 0.001880405 4 1 0.002690095 -0.000275182 -0.002577550 5 1 -0.003168300 -0.000698960 0.006178451 6 1 0.000026846 0.000065581 0.001302625 7 1 0.001105932 -0.000774125 -0.001421184 8 1 0.002038345 0.003293178 -0.003474909 9 1 -0.003783357 0.002340063 0.002481578 ------------------------------------------------------------------- Cartesian Forces: Max 0.010522619 RMS 0.004335877 Leave Link 716 at Wed Mar 18 10:12:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018648286 RMS 0.004560447 Search for a local minimum. Step number 14 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 Trust test=-4.17D-01 RLast= 2.00D-01 DXMaxT set to 1.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.90799. Iteration 1 RMS(Cart)= 0.07826105 RMS(Int)= 0.00216552 Iteration 2 RMS(Cart)= 0.00289004 RMS(Int)= 0.00004564 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00004559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00343 -0.00028 0.00000 -0.00028 2.82072 R2 2.81902 0.00413 0.00175 0.00000 0.00175 2.82077 R3 2.09622 0.00136 0.00785 0.00000 0.00785 2.10407 R4 2.08097 0.00627 0.02134 0.00000 0.02134 2.10230 R5 2.06155 0.00076 0.00316 0.00000 0.00316 2.06471 R6 2.06080 0.00183 0.00299 0.00000 0.00299 2.06379 R7 2.04925 0.00512 0.01452 0.00000 0.01452 2.06377 R8 2.05245 0.00490 0.01045 0.00000 0.01045 2.06290 A1 1.89194 0.01865 0.10404 0.00000 0.10402 1.99596 A2 1.95203 -0.00793 -0.04493 0.00000 -0.04491 1.90712 A3 1.93187 -0.00413 -0.01366 0.00000 -0.01365 1.91822 A4 1.93603 -0.00439 -0.01735 0.00000 -0.01739 1.91864 A5 1.94567 -0.00741 -0.03913 0.00000 -0.03907 1.90659 A6 1.80629 0.00380 0.00155 0.00000 0.00166 1.80795 A7 2.08950 -0.00051 0.00435 0.00000 0.00443 2.09393 A8 2.12929 0.00029 -0.01662 0.00000 -0.01654 2.11275 A9 2.06381 0.00021 0.00746 0.00000 0.00754 2.07135 A10 2.09552 -0.00122 0.00183 0.00000 0.00189 2.09741 A11 2.11334 0.00185 -0.00131 0.00000 -0.00125 2.11210 A12 2.07341 -0.00063 -0.00518 0.00000 -0.00512 2.06829 D1 0.65035 0.00004 0.03805 0.00000 0.03799 0.68835 D2 -2.52855 -0.00014 -0.03507 0.00000 -0.03514 -2.56369 D3 2.79024 0.00219 0.05684 0.00000 0.05689 2.84714 D4 -0.38866 0.00200 -0.01629 0.00000 -0.01624 -0.40490 D5 -1.48862 -0.00044 0.02540 0.00000 0.02540 -1.46322 D6 1.61566 -0.00063 -0.04773 0.00000 -0.04773 1.56793 D7 0.67010 -0.00044 0.02536 0.00000 0.02531 0.69542 D8 -2.51800 -0.00056 -0.04120 0.00000 -0.04124 -2.55924 D9 -1.47948 -0.00024 0.02230 0.00000 0.02230 -1.45718 D10 1.61560 -0.00037 -0.04425 0.00000 -0.04425 1.57135 D11 2.80067 0.00222 0.05252 0.00000 0.05257 2.85324 D12 -0.38743 0.00209 -0.01403 0.00000 -0.01399 -0.40142 Item Value Threshold Converged? Maximum Force 0.018648 0.000450 NO RMS Force 0.004560 0.000300 NO Maximum Displacement 0.185735 0.001800 NO RMS Displacement 0.077404 0.001200 NO Predicted change in Energy=-6.592947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:12:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015925 -0.020767 0.001712 2 6 0 1.475783 0.012921 0.043103 3 6 0 -0.661824 1.324785 -0.018903 4 1 0 -0.345729 -0.613647 -0.881145 5 1 0 -0.405837 -0.601357 0.866881 6 1 0 1.988137 0.757201 0.657357 7 1 0 2.070579 -0.758854 -0.450135 8 1 0 -0.229327 2.132208 -0.613629 9 1 0 -1.623596 1.494554 0.468791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492662 0.000000 3 C 1.492689 2.508823 0.000000 4 H 1.113425 2.136523 2.144971 0.000000 5 H 1.112490 2.143932 2.135455 1.749103 0.000000 6 H 2.247525 1.092597 2.793165 3.113382 2.760560 7 H 2.258857 1.092109 3.463169 2.458740 2.809266 8 H 2.249330 2.798227 1.092101 2.761311 3.113751 9 H 2.258089 3.461588 1.091637 2.810655 2.456472 6 7 8 9 6 H 0.000000 7 H 1.879297 0.000000 8 H 2.902274 3.697910 0.000000 9 H 3.691052 4.423709 1.876759 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.4093792 9.4618002 8.1908803 Leave Link 202 at Wed Mar 18 10:12:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1137498192 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:12:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:12:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:12:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9644 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833610774647 Leave Link 401 at Wed Mar 18 10:12:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.800658450538 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800658450538 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 5.29D-03 BMatP= 5.29D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.172 Goal= None Shift= 0.000 Gap= 0.171 Goal= None Shift= 0.000 GapD= 0.171 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.11D-04 MaxDP=1.08D-02 OVMax= 2.28D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803501825280 Delta-E= -0.002843374742 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803501825280 IErMin= 2 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 5.29D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: -0.853D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.849D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=2.11D-03 DE=-2.84D-03 OVMax= 5.31D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803584828930 Delta-E= -0.000083003650 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803584828930 IErMin= 3 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.367D-01 0.358D+00 0.679D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.366D-01 0.357D+00 0.680D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.32D-05 MaxDP=8.50D-04 DE=-8.30D-05 OVMax= 1.38D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803594101931 Delta-E= -0.000009273002 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803594101931 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.653D-02-0.132D+00 0.274D+00 0.851D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.652D-02-0.132D+00 0.274D+00 0.851D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=3.30D-04 DE=-9.27D-06 OVMax= 8.88D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803596906983 Delta-E= -0.000002805052 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803596906983 IErMin= 5 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-02-0.735D-01 0.305D-01 0.265D+00 0.773D+00 Coeff: 0.508D-02-0.735D-01 0.305D-01 0.265D+00 0.773D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=7.83D-05 DE=-2.81D-06 OVMax= 2.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803607208748 Delta-E= -0.000010301765 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803607208748 IErMin= 1 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=7.83D-05 DE=-1.03D-05 OVMax= 7.74D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803607218173 Delta-E= -0.000000009425 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803607218173 IErMin= 2 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D+00 0.738D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=1.28D-05 DE=-9.42D-09 OVMax= 2.23D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803607219645 Delta-E= -0.000000001473 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803607219645 IErMin= 3 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 5.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.311D+00 0.710D+00 Coeff: -0.208D-01 0.311D+00 0.710D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=7.46D-06 DE=-1.47D-09 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: E= -117.803607220093 Delta-E= -0.000000000448 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803607220093 IErMin= 4 ErrMin= 3.12D-07 ErrMax= 3.12D-07 EMaxC= 1.00D-01 BMatC= 9.50D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.553D-01 0.252D+00 0.718D+00 Coeff: -0.257D-01 0.553D-01 0.252D+00 0.718D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.41D-06 DE=-4.48D-10 OVMax= 3.90D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803607220129 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803607220129 IErMin= 5 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 9.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.364D-01-0.655D-01 0.871D-01 0.101D+01 Coeff: -0.172D-03-0.364D-01-0.655D-01 0.871D-01 0.101D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=7.05D-07 DE=-3.60D-11 OVMax= 1.66D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803607220133 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803607220133 IErMin= 6 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 7.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.236D-01-0.576D-01-0.302D-01 0.499D+00 0.610D+00 Coeff: 0.259D-02-0.236D-01-0.576D-01-0.302D-01 0.499D+00 0.610D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.66D-07 DE=-3.81D-12 OVMax= 4.18D-07 Cycle 12 Pass 1 IDiag 1: E= -117.803607220133 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.58D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803607220133 IErMin= 7 ErrMin= 8.58D-09 ErrMax= 8.58D-09 EMaxC= 1.00D-01 BMatC= 3.75D-14 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-03-0.260D-02-0.783D-02-0.138D-01 0.399D-01 0.130D+00 Coeff-Com: 0.854D+00 Coeff: 0.525D-03-0.260D-02-0.783D-02-0.138D-01 0.399D-01 0.130D+00 Coeff: 0.854D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=3.25D-08 DE=-7.96D-13 OVMax= 5.66D-08 SCF Done: E(UB+HF-LYP) = -117.803607220 A.U. after 12 cycles Convg = 0.2404D-08 -V/T = 2.0085 S**2 = 0.9705 KE= 1.168108760322D+02 PE=-4.103651879461D+02 EE= 1.066369548746D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9705, after 0.0501 Leave Link 502 at Wed Mar 18 10:13:06 2009, MaxMem= 157286400 cpu: 17.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:13:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:13:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:13:15 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.35483886D-02-1.35424249D-01-2.17649153D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104044 -0.000138719 -0.000404512 2 6 -0.000152459 -0.000727839 0.000549706 3 6 -0.000725393 -0.000669144 -0.000514214 4 1 0.000328465 0.000246649 -0.000160736 5 1 -0.000134407 0.000105387 0.000560961 6 1 0.000339981 0.000065409 -0.000196503 7 1 0.000307665 0.000332229 -0.000234135 8 1 0.000319957 0.000396529 -0.000048341 9 1 -0.000179765 0.000389501 0.000447774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727839 RMS 0.000379593 Leave Link 716 at Wed Mar 18 10:13:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491767 RMS 0.000276733 Search for a local minimum. Step number 15 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 15 Eigenvalues --- -0.04866 0.00000 0.00095 0.00651 0.02049 Eigenvalues --- 0.03866 0.04730 0.08037 0.09654 0.10416 Eigenvalues --- 0.11070 0.11536 0.17434 0.29133 0.29940 Eigenvalues --- 0.30943 0.32766 0.35812 0.35896 0.36108 Eigenvalues --- 0.363281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86857804D-02. Quartic linear search produced a step of -0.00293. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.01915524 RMS(Int)= 0.00038630 Iteration 2 RMS(Cart)= 0.00034690 RMS(Int)= 0.00009840 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82072 0.00049 0.00000 0.00589 0.00589 2.82661 R2 2.82077 0.00036 0.00000 0.00436 0.00436 2.82513 R3 2.10407 -0.00010 0.00000 -0.00252 -0.00251 2.10155 R4 2.10230 0.00043 0.00001 0.00692 0.00692 2.10923 R5 2.06471 0.00009 0.00000 0.00294 0.00294 2.06765 R6 2.06379 0.00004 0.00000 -0.00253 -0.00253 2.06126 R7 2.06377 0.00045 0.00000 0.00518 0.00519 2.06896 R8 2.06290 0.00042 0.00000 0.00481 0.00481 2.06770 A1 1.99596 0.00044 0.00003 0.00668 0.00672 2.00268 A2 1.90712 -0.00032 -0.00001 -0.01747 -0.01747 1.88965 A3 1.91822 -0.00007 0.00000 0.00713 0.00715 1.92537 A4 1.91864 -0.00011 -0.00001 0.00704 0.00706 1.92571 A5 1.90659 -0.00028 -0.00001 -0.01593 -0.01593 1.89066 A6 1.80795 0.00032 0.00000 0.01322 0.01328 1.82123 A7 2.09393 0.00024 0.00000 0.03738 0.03716 2.13109 A8 2.11275 0.00025 -0.00001 0.01721 0.01699 2.12974 A9 2.07135 -0.00045 0.00000 -0.05109 -0.05131 2.02003 A10 2.09741 -0.00016 0.00000 -0.00047 -0.00069 2.09672 A11 2.11210 0.00035 0.00000 0.01151 0.01128 2.12337 A12 2.06829 -0.00015 0.00000 -0.00723 -0.00746 2.06083 D1 0.68835 -0.00014 0.00001 -0.02017 -0.02015 0.66819 D2 -2.56369 0.00023 -0.00001 0.01393 0.01394 -2.54975 D3 2.84714 -0.00021 0.00002 -0.01967 -0.01966 2.82748 D4 -0.40490 0.00016 0.00000 0.01443 0.01443 -0.39046 D5 -1.46322 -0.00004 0.00001 -0.00961 -0.00963 -1.47285 D6 1.56793 0.00033 -0.00001 0.02449 0.02447 1.59240 D7 0.69542 -0.00022 0.00001 -0.02759 -0.02757 0.66785 D8 -2.55924 0.00017 -0.00001 0.01179 0.01180 -2.54744 D9 -1.45718 -0.00004 0.00001 -0.01492 -0.01493 -1.47211 D10 1.57135 0.00035 -0.00001 0.02446 0.02443 1.59579 D11 2.85324 -0.00021 0.00002 -0.02577 -0.02576 2.82748 D12 -0.40142 0.00018 0.00000 0.01361 0.01361 -0.38781 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.060517 0.001800 NO RMS Displacement 0.019233 0.001200 NO Predicted change in Energy=-3.583584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:13:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022652 -0.023921 0.001648 2 6 0 1.472071 0.006942 0.048545 3 6 0 -0.675843 1.320591 -0.023681 4 1 0 -0.331391 -0.620325 -0.884770 5 1 0 -0.426001 -0.593716 0.872534 6 1 0 2.020161 0.748351 0.637677 7 1 0 2.082043 -0.750275 -0.445758 8 1 0 -0.229219 2.137868 -0.599247 9 1 0 -1.636907 1.501530 0.467084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495776 0.000000 3 C 1.494995 2.518814 0.000000 4 H 1.112095 2.125327 2.151110 0.000000 5 H 1.116155 2.154629 2.128426 1.760050 0.000000 6 H 2.274647 1.094151 2.834306 3.117838 2.800002 7 H 2.271013 1.090770 3.474560 2.456477 2.837726 8 H 2.253237 2.802654 1.094847 2.774814 3.109086 9 H 2.269240 3.474869 1.094182 2.834458 2.453720 6 7 8 9 6 H 0.000000 7 H 1.850281 0.000000 8 H 2.918981 3.702278 0.000000 9 H 3.737717 4.442352 1.877118 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.4832257 9.3820996 8.1278623 Leave Link 202 at Wed Mar 18 10:13:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.9517559345 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:13:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:13:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:13:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9700 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832238484820 Leave Link 401 at Wed Mar 18 10:13:30 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803170370220 DIIS: error= 7.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803170370220 IErMin= 1 ErrMin= 7.92D-04 ErrMax= 7.92D-04 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=4.59D-03 OVMax= 6.18D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803374666203 Delta-E= -0.000204295984 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803374666203 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.547D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.18D-05 MaxDP=6.86D-04 DE=-2.04D-04 OVMax= 1.33D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803379768609 Delta-E= -0.000005102405 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803379768609 IErMin= 3 ErrMin= 8.31D-05 ErrMax= 8.31D-05 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 9.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-01 0.414D+00 0.620D+00 Coeff: -0.344D-01 0.414D+00 0.620D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.90D-04 DE=-5.10D-06 OVMax= 4.30D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803380978132 Delta-E= -0.000001209523 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803380978132 IErMin= 4 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 4.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.961D-01 0.154D+00 0.940D+00 Coeff: 0.151D-02-0.961D-01 0.154D+00 0.940D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=1.62D-04 DE=-1.21D-06 OVMax= 2.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803392027825 Delta-E= -0.000011049693 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803392027825 IErMin= 1 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 3.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=1.62D-04 DE=-1.10D-05 OVMax= 6.44D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803392039344 Delta-E= -0.000000011519 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803392039344 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 4.97D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 3.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D+00 0.646D+00 Coeff: 0.354D+00 0.646D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.03D-05 DE=-1.15D-08 OVMax= 2.56D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803392042868 Delta-E= -0.000000003524 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803392042868 IErMin= 3 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-02 0.256D+00 0.752D+00 Coeff: -0.776D-02 0.256D+00 0.752D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=6.55D-06 DE=-3.52D-09 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803392043530 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803392043530 IErMin= 4 ErrMin= 6.40D-07 ErrMax= 6.40D-07 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01 0.176D-01 0.241D+00 0.776D+00 Coeff: -0.346D-01 0.176D-01 0.241D+00 0.776D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.46D-06 DE=-6.62D-10 OVMax= 2.97D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803392043589 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803392043589 IErMin= 5 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 8.18D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02-0.210D-01-0.319D-01 0.114D+00 0.943D+00 Coeff: -0.432D-02-0.210D-01-0.319D-01 0.114D+00 0.943D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=9.01D-07 DE=-5.96D-11 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803392043594 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803392043594 IErMin= 6 ErrMin= 5.76D-08 ErrMax= 5.76D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 8.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.990D-02-0.365D-01-0.331D-01 0.359D+00 0.719D+00 Coeff: 0.157D-02-0.990D-02-0.365D-01-0.331D-01 0.359D+00 0.719D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.44D-07 DE=-4.26D-12 OVMax= 3.86D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803392043594 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803392043594 IErMin= 7 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-03-0.301D-02-0.140D-01-0.208D-01 0.101D+00 0.317D+00 Coeff-Com: 0.619D+00 Coeff: 0.940D-03-0.301D-02-0.140D-01-0.208D-01 0.101D+00 0.317D+00 Coeff: 0.619D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=5.37D-08 DE=-1.99D-13 OVMax= 7.10D-08 SCF Done: E(UB+HF-LYP) = -117.803392044 A.U. after 11 cycles Convg = 0.2762D-08 -V/T = 2.0087 S**2 = 0.9697 KE= 1.167885812739D+02 PE=-4.100198973464D+02 EE= 1.064761680944D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9697, after 0.0503 Leave Link 502 at Wed Mar 18 10:13:48 2009, MaxMem= 157286400 cpu: 16.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:13:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:13:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:13:57 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.60053664D-02-1.26207291D-01-2.78437801D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926350 0.000642996 0.002601760 2 6 0.002688767 0.000881440 0.001807529 3 6 0.000468995 0.001444500 -0.001790869 4 1 -0.001183050 -0.000043505 0.000050733 5 1 0.001497316 -0.000086873 -0.001851316 6 1 -0.003638325 0.001393170 0.000742615 7 1 -0.001778334 -0.002258507 -0.002085246 8 1 -0.000364788 -0.000961340 0.000653202 9 1 0.001383068 -0.001011882 -0.000128409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638325 RMS 0.001547849 Leave Link 716 at Wed Mar 18 10:13:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004900062 RMS 0.001450383 Search for a local minimum. Step number 16 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 16 15 Trust test=-6.00D-01 RLast= 1.00D-01 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.82578. Iteration 1 RMS(Cart)= 0.01584717 RMS(Int)= 0.00026608 Iteration 2 RMS(Cart)= 0.00023213 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82661 -0.00271 -0.00486 0.00000 -0.00486 2.82175 R2 2.82513 -0.00111 -0.00360 0.00000 -0.00360 2.82153 R3 2.10155 0.00031 0.00208 0.00000 0.00208 2.10363 R4 2.10923 -0.00194 -0.00572 0.00000 -0.00572 2.10351 R5 2.06765 -0.00048 -0.00243 0.00000 -0.00243 2.06522 R6 2.06126 0.00152 0.00209 0.00000 0.00209 2.06335 R7 2.06896 -0.00121 -0.00429 0.00000 -0.00429 2.06468 R8 2.06770 -0.00144 -0.00397 0.00000 -0.00397 2.06373 A1 2.00268 -0.00130 -0.00555 0.00000 -0.00555 1.99713 A2 1.88965 0.00153 0.01443 0.00000 0.01443 1.90408 A3 1.92537 -0.00076 -0.00590 0.00000 -0.00591 1.91946 A4 1.92571 -0.00060 -0.00583 0.00000 -0.00584 1.91987 A5 1.89066 0.00174 0.01315 0.00000 0.01315 1.90382 A6 1.82123 -0.00057 -0.01097 0.00000 -0.01097 1.81025 A7 2.13109 -0.00324 -0.03069 0.00000 -0.03066 2.10044 A8 2.12974 -0.00166 -0.01403 0.00000 -0.01400 2.11574 A9 2.02003 0.00490 0.04237 0.00000 0.04240 2.06244 A10 2.09672 0.00044 0.00057 0.00000 0.00061 2.09732 A11 2.12337 -0.00114 -0.00931 0.00000 -0.00928 2.11409 A12 2.06083 0.00070 0.00616 0.00000 0.00619 2.06702 D1 0.66819 0.00039 0.01664 0.00000 0.01664 0.68483 D2 -2.54975 0.00059 -0.01151 0.00000 -0.01151 -2.56126 D3 2.82748 -0.00013 0.01623 0.00000 0.01623 2.84371 D4 -0.39046 0.00007 -0.01192 0.00000 -0.01192 -0.40238 D5 -1.47285 -0.00037 0.00795 0.00000 0.00795 -1.46489 D6 1.59240 -0.00017 -0.02020 0.00000 -0.02020 1.57219 D7 0.66785 0.00036 0.02277 0.00000 0.02276 0.69061 D8 -2.54744 0.00054 -0.00974 0.00000 -0.00975 -2.55719 D9 -1.47211 -0.00023 0.01233 0.00000 0.01234 -1.45978 D10 1.59579 -0.00005 -0.02018 0.00000 -0.02018 1.57561 D11 2.82748 -0.00020 0.02127 0.00000 0.02127 2.84875 D12 -0.38781 -0.00001 -0.01124 0.00000 -0.01124 -0.39905 Item Value Threshold Converged? Maximum Force 0.004900 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.049884 0.001800 NO RMS Displacement 0.015875 0.001200 NO Predicted change in Energy=-9.918895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017115 -0.021335 0.001700 2 6 0 1.475120 0.011849 0.044059 3 6 0 -0.664273 1.324045 -0.019723 4 1 0 -0.343251 -0.614827 -0.881816 5 1 0 -0.409373 -0.600059 0.867881 6 1 0 1.993764 0.755756 0.653952 7 1 0 2.072596 -0.757385 -0.449393 8 1 0 -0.229281 2.133209 -0.611133 9 1 0 -1.625925 1.495790 0.468506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493205 0.000000 3 C 1.493091 2.510564 0.000000 4 H 1.113193 2.134582 2.146040 0.000000 5 H 1.113129 2.145792 2.134243 1.751008 0.000000 6 H 2.252318 1.092867 2.800348 3.114277 2.767501 7 H 2.261006 1.091876 3.465172 2.458379 2.814273 8 H 2.250031 2.799005 1.092580 2.763686 3.112984 9 H 2.260055 3.463917 1.092080 2.814841 2.456030 6 7 8 9 6 H 0.000000 7 H 1.874348 0.000000 8 H 2.905125 3.698693 0.000000 9 H 3.699215 4.427008 1.876843 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.4211288 9.4478594 8.1798115 Leave Link 202 at Wed Mar 18 10:14:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0852000826 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:14:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:14:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:14:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9702 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833411851259 Leave Link 401 at Wed Mar 18 10:14:10 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803463596406 DIIS: error= 6.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803463596406 IErMin= 1 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=3.79D-03 OVMax= 5.10D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803602522330 Delta-E= -0.000138925924 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803602522330 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.552D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.552D-01 0.106D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=5.44D-04 DE=-1.39D-04 OVMax= 1.09D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803605989461 Delta-E= -0.000003467131 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803605989461 IErMin= 3 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 6.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.415D+00 0.619D+00 Coeff: -0.345D-01 0.415D+00 0.619D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.29D-04 DE=-3.47D-06 OVMax= 3.42D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803606805549 Delta-E= -0.000000816088 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803606805549 IErMin= 4 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.961D-01 0.154D+00 0.941D+00 Coeff: 0.153D-02-0.961D-01 0.154D+00 0.941D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=1.31D-04 DE=-8.16D-07 OVMax= 2.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803617234372 Delta-E= -0.000010428823 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803617234372 IErMin= 1 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=1.31D-04 DE=-1.04D-05 OVMax= 7.20D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803617245432 Delta-E= -0.000000011060 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803617245432 IErMin= 2 ErrMin= 4.22D-06 ErrMax= 4.22D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D+00 0.684D+00 Coeff: 0.316D+00 0.684D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=1.75D-05 DE=-1.11D-08 OVMax= 2.32D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803617247843 Delta-E= -0.000000002411 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803617247843 IErMin= 3 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.275D+00 0.742D+00 Coeff: -0.167D-01 0.275D+00 0.742D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=5.28D-06 DE=-2.41D-09 OVMax= 1.11D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803617248379 Delta-E= -0.000000000536 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803617248379 IErMin= 4 ErrMin= 5.77D-07 ErrMax= 5.77D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-01 0.385D-01 0.261D+00 0.732D+00 Coeff: -0.312D-01 0.385D-01 0.261D+00 0.732D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.52D-06 DE=-5.36D-10 OVMax= 2.73D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803617248430 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803617248430 IErMin= 5 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 7.95D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02-0.258D-01-0.498D-01 0.106D+00 0.973D+00 Coeff: -0.266D-02-0.258D-01-0.498D-01 0.106D+00 0.973D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=1.04D-06 DE=-5.06D-11 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803617248434 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803617248434 IErMin= 6 ErrMin= 5.77D-08 ErrMax= 5.77D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 7.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.138D-01-0.426D-01-0.161D-01 0.408D+00 0.663D+00 Coeff: 0.142D-02-0.138D-01-0.426D-01-0.161D-01 0.408D+00 0.663D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.30D-07 DE=-3.92D-12 OVMax= 3.23D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803617248434 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803617248434 IErMin= 7 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-03-0.358D-02-0.133D-01-0.140D-01 0.888D-01 0.250D+00 Coeff-Com: 0.691D+00 Coeff: 0.789D-03-0.358D-02-0.133D-01-0.140D-01 0.888D-01 0.250D+00 Coeff: 0.691D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=4.80D-08 DE=-6.25D-13 OVMax= 9.10D-08 SCF Done: E(UB+HF-LYP) = -117.803617248 A.U. after 11 cycles Convg = 0.2568D-08 -V/T = 2.0085 S**2 = 0.9704 KE= 1.168069476415D+02 PE=-4.103044532642D+02 EE= 1.066086882917D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9704, after 0.0501 Leave Link 502 at Wed Mar 18 10:14:27 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:14:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:14:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:14:36 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.21909342D-02-1.33768752D-01-2.28674048D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085099 -0.000007227 0.000128967 2 6 0.000344097 -0.000440974 0.000775839 3 6 -0.000519565 -0.000303457 -0.000742449 4 1 0.000068532 0.000197243 -0.000118610 5 1 0.000145683 0.000078811 0.000134047 6 1 -0.000363583 0.000276385 -0.000052523 7 1 -0.000059825 -0.000104665 -0.000551633 8 1 0.000201842 0.000158710 0.000080703 9 1 0.000097720 0.000145174 0.000345658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775839 RMS 0.000316683 Leave Link 716 at Wed Mar 18 10:14:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000474379 RMS 0.000181515 Search for a local minimum. Step number 17 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 16 15 17 Eigenvalues --- 0.00000 0.00032 0.00647 0.00787 0.03853 Eigenvalues --- 0.04446 0.08034 0.09579 0.10057 0.10532 Eigenvalues --- 0.11093 0.11601 0.19617 0.29313 0.30001 Eigenvalues --- 0.31204 0.33404 0.35775 0.35950 0.36110 Eigenvalues --- 0.363851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.50501880D-04. Quartic linear search produced a step of -0.00029. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.00860118 RMS(Int)= 0.00005691 Iteration 2 RMS(Cart)= 0.00005934 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82175 -0.00008 0.00000 0.00018 0.00018 2.82193 R2 2.82153 0.00010 0.00000 0.00030 0.00030 2.82184 R3 2.10363 -0.00003 0.00000 -0.00040 -0.00040 2.10323 R4 2.10351 0.00001 0.00000 -0.00037 -0.00037 2.10314 R5 2.06522 -0.00001 0.00000 -0.00002 -0.00002 2.06520 R6 2.06335 0.00029 0.00000 0.00004 0.00004 2.06339 R7 2.06468 0.00015 0.00000 -0.00011 -0.00011 2.06456 R8 2.06373 0.00009 0.00000 -0.00007 -0.00007 2.06366 A1 1.99713 0.00013 0.00000 -0.00237 -0.00237 1.99476 A2 1.90408 0.00001 0.00000 0.00060 0.00061 1.90468 A3 1.91946 -0.00018 0.00000 0.00021 0.00021 1.91967 A4 1.91987 -0.00019 0.00000 0.00049 0.00049 1.92036 A5 1.90382 0.00007 0.00000 0.00026 0.00026 1.90408 A6 1.81025 0.00016 0.00000 0.00116 0.00116 1.81141 A7 2.10044 -0.00037 0.00000 -0.00035 -0.00036 2.10008 A8 2.11574 -0.00007 0.00000 0.00091 0.00091 2.11665 A9 2.06244 0.00047 0.00000 -0.00028 -0.00027 2.06216 A10 2.09732 -0.00005 0.00000 -0.00018 -0.00019 2.09714 A11 2.11409 0.00009 0.00000 0.00080 0.00079 2.11489 A12 2.06702 0.00000 0.00000 0.00001 0.00000 2.06702 D1 0.68483 -0.00005 0.00000 0.01503 0.01503 0.69986 D2 -2.56126 0.00029 0.00000 0.01819 0.01819 -2.54308 D3 2.84371 -0.00019 0.00000 0.01443 0.01443 2.85814 D4 -0.40238 0.00014 0.00000 0.01759 0.01759 -0.38479 D5 -1.46489 -0.00010 0.00000 0.01625 0.01625 -1.44864 D6 1.57219 0.00024 0.00000 0.01941 0.01941 1.59161 D7 0.69061 -0.00011 0.00000 0.00748 0.00748 0.69809 D8 -2.55719 0.00023 0.00000 0.01452 0.01452 -2.54266 D9 -1.45978 -0.00007 0.00000 0.00804 0.00804 -1.45174 D10 1.57561 0.00028 0.00000 0.01508 0.01508 1.59069 D11 2.84875 -0.00020 0.00000 0.00626 0.00626 2.85501 D12 -0.39905 0.00014 0.00000 0.01330 0.01330 -0.38574 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.022872 0.001800 NO RMS Displacement 0.008607 0.001200 NO Predicted change in Energy=-1.389466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:14:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018129 -0.022957 0.001832 2 6 0 1.474103 0.012348 0.045937 3 6 0 -0.663968 1.323177 -0.022932 4 1 0 -0.342967 -0.617885 -0.880933 5 1 0 -0.410850 -0.599300 0.869138 6 1 0 1.990530 0.749295 0.666055 7 1 0 2.074261 -0.747226 -0.459132 8 1 0 -0.231224 2.128631 -0.620908 9 1 0 -1.619496 1.500962 0.474974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493300 0.000000 3 C 1.493251 2.508856 0.000000 4 H 1.112984 2.134953 2.146376 0.000000 5 H 1.112934 2.145884 2.134427 1.751486 0.000000 6 H 2.252172 1.092856 2.801857 3.115697 2.761626 7 H 2.261669 1.091896 3.460453 2.457160 2.821694 8 H 2.250010 2.798477 1.092519 2.761060 3.113537 9 H 2.260657 3.459826 1.092041 2.820908 2.455055 6 7 8 9 6 H 0.000000 7 H 1.874202 0.000000 8 H 2.914624 3.689443 0.000000 9 H 3.692399 4.423884 1.876759 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.3137576 9.4543386 8.1914801 Leave Link 202 at Wed Mar 18 10:14:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0898714141 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:14:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:14:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:14:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9702 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833631459001 Leave Link 401 at Wed Mar 18 10:14:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803562427395 DIIS: error= 4.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803562427395 IErMin= 1 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 8.85D-05 BMatP= 8.85D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=2.53D-03 OVMax= 4.07D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803618877635 Delta-E= -0.000056450240 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803618877635 IErMin= 2 ErrMin= 8.51D-05 ErrMax= 8.51D-05 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 8.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.112D+01 Coeff: -0.123D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=5.91D-04 DE=-5.65D-05 OVMax= 1.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803622044829 Delta-E= -0.000003167195 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803622044829 IErMin= 3 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02-0.100D+00 0.111D+01 Coeff: -0.650D-02-0.100D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.61D-04 DE=-3.17D-06 OVMax= 3.19D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803622223211 Delta-E= -0.000000178382 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803622223211 IErMin= 4 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.173D+00 0.491D+00 0.672D+00 Coeff: 0.104D-01-0.173D+00 0.491D+00 0.672D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=6.02D-05 DE=-1.78D-07 OVMax= 8.04D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803631753659 Delta-E= -0.000009530447 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803631753659 IErMin= 1 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=6.02D-05 DE=-9.53D-06 OVMax= 5.50D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803631759920 Delta-E= -0.000000006261 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803631759920 IErMin= 2 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00 0.798D+00 Coeff: 0.202D+00 0.798D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=1.18D-05 DE=-6.26D-09 OVMax= 1.35D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803631760463 Delta-E= -0.000000000543 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803631760463 IErMin= 3 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-01 0.388D+00 0.637D+00 Coeff: -0.258D-01 0.388D+00 0.637D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=5.24D-06 DE=-5.43D-10 OVMax= 5.13D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803631760829 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803631760829 IErMin= 4 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.720D-01 0.138D+00 0.799D+00 Coeff: -0.941D-02 0.720D-01 0.138D+00 0.799D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=5.50D-07 DE=-3.66D-10 OVMax= 9.54D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803631760832 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803631760832 IErMin= 5 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-04-0.142D-01-0.187D-01 0.234D+00 0.799D+00 Coeff: -0.644D-04-0.142D-01-0.187D-01 0.234D+00 0.799D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.74D-07 DE=-2.44D-12 OVMax= 3.52D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803631760832 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803631760832 IErMin= 6 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.183D-01-0.310D-01-0.223D-01 0.363D+00 0.707D+00 Coeff: 0.140D-02-0.183D-01-0.310D-01-0.223D-01 0.363D+00 0.707D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=6.61D-08 DE=-5.40D-13 OVMax= 1.48D-07 SCF Done: E(UB+HF-LYP) = -117.803631761 A.U. after 10 cycles Convg = 0.5155D-08 -V/T = 2.0085 S**2 = 0.9689 KE= 1.168071439339D+02 PE=-4.103140757530D+02 EE= 1.066134286442D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9689, after 0.0499 Leave Link 502 at Wed Mar 18 10:15:02 2009, MaxMem= 157286400 cpu: 13.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:15:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:15:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:15:13 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.11656400D-02-1.32677175D-01-1.38969531D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107838 0.000050921 0.000101010 2 6 0.000399456 -0.000541732 0.000810824 3 6 -0.000555415 -0.000324008 -0.000723132 4 1 0.000077556 0.000193477 -0.000142045 5 1 0.000124722 0.000078185 0.000156116 6 1 -0.000390522 0.000305847 -0.000052072 7 1 -0.000066770 -0.000077380 -0.000574934 8 1 0.000220164 0.000158938 0.000042287 9 1 0.000082971 0.000155750 0.000381947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810824 RMS 0.000334623 Leave Link 716 at Wed Mar 18 10:15:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000501320 RMS 0.000192450 Search for a local minimum. Step number 18 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 Trust test= 1.04D+00 RLast= 5.00D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00104 0.00001 0.00186 0.00627 0.03843 Eigenvalues --- 0.04229 0.05212 0.08034 0.09559 0.10011 Eigenvalues --- 0.10910 0.11526 0.15348 0.28631 0.29964 Eigenvalues --- 0.30498 0.32415 0.35635 0.35806 0.36102 Eigenvalues --- 0.363191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.13653818D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.023 Iteration 1 RMS(Cart)= 0.01180204 RMS(Int)= 0.00011343 Iteration 2 RMS(Cart)= 0.00011591 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82193 -0.00006 0.00000 0.00065 0.00065 2.82258 R2 2.82184 0.00010 0.00000 0.00043 0.00043 2.82226 R3 2.10323 -0.00001 0.00000 -0.00011 -0.00011 2.10312 R4 2.10314 0.00004 0.00000 -0.00071 -0.00071 2.10243 R5 2.06520 -0.00001 0.00000 -0.00007 -0.00007 2.06513 R6 2.06339 0.00028 0.00000 -0.00001 -0.00001 2.06338 R7 2.06456 0.00018 0.00000 0.00014 0.00014 2.06470 R8 2.06366 0.00013 0.00000 0.00011 0.00011 2.06377 A1 1.99476 0.00017 0.00000 -0.00339 -0.00339 1.99137 A2 1.90468 -0.00001 0.00000 0.00025 0.00024 1.90493 A3 1.91967 -0.00019 0.00000 0.00083 0.00083 1.92050 A4 1.92036 -0.00019 0.00000 -0.00025 -0.00025 1.92011 A5 1.90408 0.00005 0.00000 0.00113 0.00113 1.90521 A6 1.81141 0.00017 0.00000 0.00195 0.00195 1.81335 A7 2.10008 -0.00041 0.00000 -0.00129 -0.00134 2.09874 A8 2.11665 -0.00006 0.00000 0.00133 0.00129 2.11794 A9 2.06216 0.00050 0.00000 0.00150 0.00145 2.06362 A10 2.09714 -0.00008 0.00000 -0.00150 -0.00150 2.09563 A11 2.11489 0.00010 0.00000 0.00154 0.00154 2.11642 A12 2.06702 0.00002 0.00000 0.00022 0.00021 2.06724 D1 0.69986 -0.00007 0.00000 0.00225 0.00225 0.70211 D2 -2.54308 0.00030 0.00000 0.02041 0.02041 -2.52266 D3 2.85814 -0.00021 0.00000 -0.00031 -0.00031 2.85783 D4 -0.38479 0.00016 0.00000 0.01785 0.01785 -0.36694 D5 -1.44864 -0.00010 0.00000 0.00259 0.00259 -1.44606 D6 1.59161 0.00026 0.00000 0.02074 0.02075 1.61235 D7 0.69809 -0.00010 0.00000 0.02293 0.02293 0.72102 D8 -2.54266 0.00025 0.00000 0.02596 0.02596 -2.51670 D9 -1.45174 -0.00006 0.00000 0.02527 0.02527 -1.42647 D10 1.59069 0.00029 0.00000 0.02830 0.02830 1.61899 D11 2.85501 -0.00019 0.00000 0.02246 0.02246 2.87747 D12 -0.38574 0.00016 0.00000 0.02550 0.02550 -0.36025 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.031560 0.001800 NO RMS Displacement 0.011815 0.001200 NO Predicted change in Energy=-2.837681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:15:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019684 -0.025764 0.001871 2 6 0 1.472677 0.010872 0.051824 3 6 0 -0.662174 1.322193 -0.024508 4 1 0 -0.340787 -0.618171 -0.883874 5 1 0 -0.416002 -0.602319 0.866919 6 1 0 1.984685 0.747078 0.676407 7 1 0 2.076915 -0.736411 -0.466534 8 1 0 -0.236059 2.119869 -0.637608 9 1 0 -1.607310 1.509697 0.489535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493646 0.000000 3 C 1.493478 2.506587 0.000000 4 H 1.112923 2.135387 2.146348 0.000000 5 H 1.112561 2.146507 2.135178 1.752479 0.000000 6 H 2.251617 1.092820 2.797839 3.115478 2.760519 7 H 2.262775 1.091893 3.454829 2.456306 2.830320 8 H 2.249332 2.800529 1.092590 2.751087 3.115492 9 H 2.261860 3.453170 1.092098 2.831634 2.454025 6 7 8 9 6 H 0.000000 7 H 1.874983 0.000000 8 H 2.922824 3.679327 0.000000 9 H 3.676810 4.419568 1.876990 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.1507193 9.4652461 8.2076773 Leave Link 202 at Wed Mar 18 10:15:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0947367866 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:15:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:15:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:15:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9686 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833972553605 Leave Link 401 at Wed Mar 18 10:15:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803535916418 DIIS: error= 6.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803535916418 IErMin= 1 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.65D-03 OVMax= 5.81D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803643671860 Delta-E= -0.000107755441 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803643671860 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=8.37D-04 DE=-1.08D-04 OVMax= 1.62D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803649500328 Delta-E= -0.000005828468 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803649500328 IErMin= 3 ErrMin= 3.63D-05 ErrMax= 3.63D-05 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 5.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01-0.193D-01 0.103D+01 Coeff: -0.138D-01-0.193D-01 0.103D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.15D-04 DE=-5.83D-06 OVMax= 4.35D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803649838325 Delta-E= -0.000000337997 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803649838325 IErMin= 4 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 4.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.174D+00 0.458D+00 0.706D+00 Coeff: 0.103D-01-0.174D+00 0.458D+00 0.706D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=7.85D-05 DE=-3.38D-07 OVMax= 1.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803657846911 Delta-E= -0.000008008586 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803657846911 IErMin= 1 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=7.85D-05 DE=-8.01D-06 OVMax= 6.00D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803657853326 Delta-E= -0.000000006414 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803657853326 IErMin= 2 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 9.10D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D+00 0.652D+00 Coeff: 0.348D+00 0.652D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.00D-07 MaxDP=1.51D-05 DE=-6.41D-09 OVMax= 1.84D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803657855586 Delta-E= -0.000000002261 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803657855586 IErMin= 3 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 9.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.268D+00 0.748D+00 Coeff: -0.157D-01 0.268D+00 0.748D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=4.71D-06 DE=-2.26D-09 OVMax= 5.43D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803657855983 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803657855983 IErMin= 4 ErrMin= 3.12D-07 ErrMax= 3.12D-07 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.761D-01 0.261D+00 0.678D+00 Coeff: -0.157D-01 0.761D-01 0.261D+00 0.678D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=7.59D-07 DE=-3.96D-10 OVMax= 1.44D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803657855994 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803657855994 IErMin= 5 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02-0.361D-02 0.262D-02 0.205D+00 0.798D+00 Coeff: -0.261D-02-0.361D-02 0.262D-02 0.205D+00 0.798D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=3.08D-07 DE=-1.12D-11 OVMax= 7.72D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803657855995 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803657855995 IErMin= 6 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 7.06D-13 BMatP= 3.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.162D-01-0.494D-01-0.523D-01 0.297D+00 0.819D+00 Coeff: 0.193D-02-0.162D-01-0.494D-01-0.523D-01 0.297D+00 0.819D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.03D-07 DE=-1.56D-12 OVMax= 3.35D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803657855996 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.84D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803657855996 IErMin= 7 ErrMin= 5.84D-09 ErrMax= 5.84D-09 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 7.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.307D-02-0.971D-02-0.232D-01 0.780D-02 0.170D+00 Coeff-Com: 0.858D+00 Coeff: 0.539D-03-0.307D-02-0.971D-02-0.232D-01 0.780D-02 0.170D+00 Coeff: 0.858D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=2.19D-08 DE=-1.99D-13 OVMax= 6.51D-08 SCF Done: E(UB+HF-LYP) = -117.803657856 A.U. after 11 cycles Convg = 0.1925D-08 -V/T = 2.0085 S**2 = 0.9665 KE= 1.168066364972D+02 PE=-4.103237712569D+02 EE= 1.066187401171D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9665, after 0.0496 Leave Link 502 at Wed Mar 18 10:15:44 2009, MaxMem= 157286400 cpu: 16.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:15:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:15:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:15:53 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.05436068D-02-1.29652577D-01-4.49288934D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115208 0.000095399 0.000037549 2 6 0.000266220 -0.000449993 0.000743050 3 6 -0.000607523 -0.000382895 -0.000851316 4 1 0.000123710 0.000187870 -0.000050527 5 1 0.000092282 0.000056537 0.000197895 6 1 -0.000309013 0.000201672 -0.000010930 7 1 -0.000038212 -0.000040430 -0.000561645 8 1 0.000200110 0.000160540 0.000100324 9 1 0.000157216 0.000171299 0.000395600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851316 RMS 0.000329702 Leave Link 716 at Wed Mar 18 10:15:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404796 RMS 0.000179776 Search for a local minimum. Step number 19 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 19 Trust test= 9.20D-01 RLast= 7.07D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.05717 -0.00141 0.00000 0.00091 0.00566 Eigenvalues --- 0.03830 0.04034 0.07969 0.09365 0.09839 Eigenvalues --- 0.10851 0.11523 0.18524 0.27932 0.29600 Eigenvalues --- 0.30362 0.32065 0.35538 0.35679 0.36104 Eigenvalues --- 0.363331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.71752791D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.02180912 RMS(Int)= 0.00049535 Iteration 2 RMS(Cart)= 0.00043717 RMS(Int)= 0.00004154 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82258 -0.00008 0.00000 -0.00362 -0.00362 2.81896 R2 2.82226 0.00007 0.00000 0.00029 0.00029 2.82256 R3 2.10312 -0.00010 0.00000 0.00859 0.00859 2.11171 R4 2.10243 0.00009 0.00000 -0.01110 -0.01110 2.09133 R5 2.06513 -0.00001 0.00000 -0.00213 -0.00213 2.06300 R6 2.06338 0.00027 0.00000 0.00363 0.00363 2.06701 R7 2.06470 0.00014 0.00000 -0.00087 -0.00087 2.06383 R8 2.06377 0.00008 0.00000 -0.00103 -0.00103 2.06273 A1 1.99137 0.00020 0.00000 -0.00938 -0.00938 1.98199 A2 1.90493 -0.00004 0.00000 0.01766 0.01765 1.92257 A3 1.92050 -0.00019 0.00000 -0.00629 -0.00627 1.91423 A4 1.92011 -0.00018 0.00000 -0.01067 -0.01062 1.90949 A5 1.90521 0.00004 0.00000 0.01160 0.01160 1.91681 A6 1.81335 0.00016 0.00000 -0.00234 -0.00231 1.81105 A7 2.09874 -0.00031 0.00000 -0.04689 -0.04692 2.05182 A8 2.11794 -0.00008 0.00000 -0.01043 -0.01046 2.10747 A9 2.06362 0.00040 0.00000 0.05858 0.05855 2.12216 A10 2.09563 -0.00004 0.00000 -0.00697 -0.00709 2.08855 A11 2.11642 0.00008 0.00000 -0.00587 -0.00598 2.11044 A12 2.06724 -0.00001 0.00000 0.01060 0.01049 2.07772 D1 0.70211 -0.00001 0.00000 -0.02141 -0.02137 0.68074 D2 -2.52266 0.00030 0.00000 -0.00052 -0.00048 -2.52314 D3 2.85783 -0.00013 0.00000 -0.02850 -0.02852 2.82931 D4 -0.36694 0.00018 0.00000 -0.00761 -0.00763 -0.37457 D5 -1.44606 -0.00007 0.00000 -0.02500 -0.02502 -1.47107 D6 1.61235 0.00025 0.00000 -0.00410 -0.00412 1.60823 D7 0.72102 -0.00013 0.00000 0.01788 0.01791 0.73893 D8 -2.51670 0.00027 0.00000 -0.00918 -0.00915 -2.52585 D9 -1.42647 -0.00008 0.00000 0.00971 0.00967 -1.41680 D10 1.61899 0.00032 0.00000 -0.01736 -0.01738 1.60160 D11 2.87747 -0.00021 0.00000 0.01187 0.01186 2.88933 D12 -0.36025 0.00020 0.00000 -0.01520 -0.01520 -0.37545 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000180 0.000300 YES Maximum Displacement 0.084750 0.001800 NO RMS Displacement 0.021819 0.001200 NO Predicted change in Energy=-3.108484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:15:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015302 -0.029938 0.003993 2 6 0 1.475090 0.008794 0.053911 3 6 0 -0.647302 1.323232 -0.017189 4 1 0 -0.355717 -0.612696 -0.886655 5 1 0 -0.401935 -0.611370 0.862601 6 1 0 1.939838 0.773756 0.678919 7 1 0 2.071954 -0.742357 -0.471404 8 1 0 -0.219463 2.109903 -0.642370 9 1 0 -1.594901 1.507720 0.492226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491731 0.000000 3 C 1.493634 2.497469 0.000000 4 H 1.117471 2.150063 2.142150 0.000000 5 H 1.106687 2.135838 2.139374 1.749866 0.000000 6 H 2.219014 1.091692 2.734919 3.105293 2.726942 7 H 2.256143 1.093815 3.444898 2.466340 2.813690 8 H 2.244635 2.787647 1.092131 2.736930 3.115054 9 H 2.257853 3.444379 1.091551 2.816568 2.459856 6 7 8 9 6 H 0.000000 7 H 1.907694 0.000000 8 H 2.862459 3.662678 0.000000 9 H 3.614960 4.408771 1.881957 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.9161599 9.5548244 8.2659893 Leave Link 202 at Wed Mar 18 10:15:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2122404965 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:15:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:16:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:16:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9665 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.834352931753 Leave Link 401 at Wed Mar 18 10:16:05 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803079270757 DIIS: error= 8.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803079270757 IErMin= 1 ErrMin= 8.48D-04 ErrMax= 8.48D-04 EMaxC= 1.00D-01 BMatC= 4.71D-04 BMatP= 4.71D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=4.58D-03 OVMax= 4.67D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803281822932 Delta-E= -0.000202552175 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803281822932 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 4.71D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.454D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.453D-01 0.105D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=4.26D-04 DE=-2.03D-04 OVMax= 1.07D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803284906207 Delta-E= -0.000003083275 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803284906207 IErMin= 3 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 6.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.400D+00 0.627D+00 Coeff: -0.277D-01 0.400D+00 0.627D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.05D-04 DE=-3.08D-06 OVMax= 2.98D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803285649967 Delta-E= -0.000000743760 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803285649967 IErMin= 4 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.182D-02 0.206D+00 0.795D+00 Coeff: -0.358D-02 0.182D-02 0.206D+00 0.795D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=8.82D-05 DE=-7.44D-07 OVMax= 1.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803293405218 Delta-E= -0.000007755251 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803293405218 IErMin= 1 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 5.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=8.82D-05 DE=-7.76D-06 OVMax= 7.10D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803293417865 Delta-E= -0.000000012647 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803293417865 IErMin= 1 ErrMin= 7.56D-06 ErrMax= 9.92D-06 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 5.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D+00 0.566D+00 Coeff: 0.434D+00 0.566D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.41D-05 DE=-1.26D-08 OVMax= 2.80D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803293426318 Delta-E= -0.000000008453 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803293426318 IErMin= 3 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.164D+00 0.849D+00 Coeff: -0.126D-01 0.164D+00 0.849D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=1.10D-05 DE=-8.45D-09 OVMax= 1.49D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803293427040 Delta-E= -0.000000000722 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803293427040 IErMin= 4 ErrMin= 7.35D-07 ErrMax= 7.35D-07 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.219D-02 0.292D+00 0.752D+00 Coeff: -0.469D-01 0.219D-02 0.292D+00 0.752D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.11D-06 DE=-7.22D-10 OVMax= 6.65D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803293427147 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803293427147 IErMin= 5 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.174D-01-0.108D+00 0.206D-02 0.112D+01 Coeff: 0.219D-02-0.174D-01-0.108D+00 0.206D-02 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=1.73D-06 DE=-1.07D-10 OVMax= 3.42D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803293427156 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803293427156 IErMin= 6 ErrMin= 5.79D-08 ErrMax= 5.79D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.737D-02-0.558D-01-0.218D-01 0.474D+00 0.609D+00 Coeff: 0.249D-02-0.737D-02-0.558D-01-0.218D-01 0.474D+00 0.609D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.17D-07 DE=-8.67D-12 OVMax= 4.21D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803293427156 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803293427156 IErMin= 7 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.705D-03-0.829D-02-0.732D-02 0.366D-01 0.204D+00 Coeff-Com: 0.775D+00 Coeff: 0.661D-03-0.705D-03-0.829D-02-0.732D-02 0.366D-01 0.204D+00 Coeff: 0.775D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=5.76D-08 DE=-2.27D-13 OVMax= 1.30D-07 SCF Done: E(UB+HF-LYP) = -117.803293427 A.U. after 11 cycles Convg = 0.3483D-08 -V/T = 2.0085 S**2 = 0.9659 KE= 1.168155655810D+02 PE=-4.105704551137D+02 EE= 1.067393556091D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9659, after 0.0496 Leave Link 502 at Wed Mar 18 10:16:23 2009, MaxMem= 157286400 cpu: 16.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:16:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:16:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:16:32 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.59782017D-02-1.31297301D-01-1.11345967D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001508322 0.000440852 -0.005216133 2 6 -0.003315239 -0.001109230 -0.000722258 3 6 -0.000923624 -0.002144748 -0.000294738 4 1 0.002006491 0.000904569 0.001791998 5 1 -0.002014195 -0.001116099 0.002992649 6 1 0.004487682 -0.001561151 -0.000815978 7 1 0.001623113 0.002668475 0.001686182 8 1 -0.000226975 0.000771732 0.000227936 9 1 -0.000128931 0.001145600 0.000350342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216133 RMS 0.002002460 Leave Link 716 at Wed Mar 18 10:16:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005422499 RMS 0.001719674 Search for a local minimum. Step number 20 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 20 19 Trust test=-1.17D+00 RLast= 1.00D-01 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96792. Iteration 1 RMS(Cart)= 0.02104824 RMS(Int)= 0.00045777 Iteration 2 RMS(Cart)= 0.00041558 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81896 0.00280 0.00350 0.00000 0.00350 2.82247 R2 2.82256 0.00033 -0.00028 0.00000 -0.00028 2.82227 R3 2.11171 -0.00251 -0.00832 0.00000 -0.00832 2.10340 R4 2.09133 0.00361 0.01074 0.00000 0.01074 2.10208 R5 2.06300 0.00035 0.00206 0.00000 0.00206 2.06506 R6 2.06701 -0.00176 -0.00351 0.00000 -0.00351 2.06350 R7 2.06383 0.00034 0.00084 0.00000 0.00084 2.06467 R8 2.06273 0.00047 0.00100 0.00000 0.00100 2.06373 A1 1.98199 0.00187 0.00908 0.00000 0.00908 1.99106 A2 1.92257 -0.00180 -0.01708 0.00000 -0.01708 1.90549 A3 1.91423 0.00039 0.00607 0.00000 0.00607 1.92030 A4 1.90949 0.00044 0.01028 0.00000 0.01028 1.91977 A5 1.91681 -0.00151 -0.01123 0.00000 -0.01123 1.90558 A6 1.81105 0.00045 0.00223 0.00000 0.00223 1.81328 A7 2.05182 0.00448 0.04542 0.00000 0.04542 2.09723 A8 2.10747 0.00096 0.01013 0.00000 0.01013 2.11760 A9 2.12216 -0.00542 -0.05667 0.00000 -0.05667 2.06550 A10 2.08855 0.00034 0.00686 0.00000 0.00686 2.09541 A11 2.11044 0.00088 0.00579 0.00000 0.00580 2.11624 A12 2.07772 -0.00116 -0.01015 0.00000 -0.01015 2.06758 D1 0.68074 -0.00021 0.02069 0.00000 0.02069 0.70142 D2 -2.52314 -0.00009 0.00046 0.00000 0.00046 -2.52268 D3 2.82931 0.00035 0.02761 0.00000 0.02761 2.85692 D4 -0.37457 0.00048 0.00739 0.00000 0.00739 -0.36719 D5 -1.47107 0.00012 0.02421 0.00000 0.02421 -1.44686 D6 1.60823 0.00025 0.00399 0.00000 0.00399 1.61222 D7 0.73893 -0.00066 -0.01734 0.00000 -0.01734 0.72159 D8 -2.52585 -0.00012 0.00885 0.00000 0.00885 -2.51700 D9 -1.41680 0.00002 -0.00936 0.00000 -0.00936 -1.42616 D10 1.60160 0.00055 0.01683 0.00000 0.01683 1.61843 D11 2.88933 0.00005 -0.01148 0.00000 -0.01148 2.87786 D12 -0.37545 0.00059 0.01471 0.00000 0.01471 -0.36074 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.082064 0.001800 NO RMS Displacement 0.021120 0.001200 NO Predicted change in Energy=-3.719752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:16:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019547 -0.025901 0.001937 2 6 0 1.472751 0.010801 0.051883 3 6 0 -0.661700 1.322226 -0.024275 4 1 0 -0.341273 -0.618003 -0.883969 5 1 0 -0.415550 -0.602611 0.866783 6 1 0 1.983264 0.747954 0.676512 7 1 0 2.076752 -0.736608 -0.466699 8 1 0 -0.235525 2.119551 -0.637764 9 1 0 -1.606912 1.509636 0.489623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493584 0.000000 3 C 1.493483 2.506295 0.000000 4 H 1.113069 2.135860 2.146214 0.000000 5 H 1.112372 2.146164 2.135315 1.752394 0.000000 6 H 2.250589 1.092784 2.795840 3.115190 2.759445 7 H 2.262563 1.091955 3.454512 2.456629 2.829788 8 H 2.249184 2.800116 1.092576 2.750637 3.115483 9 H 2.261734 3.452890 1.092081 2.831157 2.454217 6 7 8 9 6 H 0.000000 7 H 1.876058 0.000000 8 H 2.920894 3.678795 0.000000 9 H 3.674840 4.419225 1.877152 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.1427532 9.4681066 8.2095379 Leave Link 202 at Wed Mar 18 10:16:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0984197004 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:16:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:16:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:16:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9659 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833995804796 Leave Link 401 at Wed Mar 18 10:16:42 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803456866758 DIIS: error= 8.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803456866758 IErMin= 1 ErrMin= 8.29D-04 ErrMax= 8.29D-04 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=4.43D-03 OVMax= 4.59D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803646758690 Delta-E= -0.000189891932 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803646758690 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 5.96D-06 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.471D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.471D-01 0.105D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=4.40D-04 DE=-1.90D-04 OVMax= 9.96D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803649651523 Delta-E= -0.000002892833 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803649651523 IErMin= 3 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 5.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.378D+00 0.648D+00 Coeff: -0.263D-01 0.378D+00 0.648D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.94D-04 DE=-2.89D-06 OVMax= 2.67D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803650222263 Delta-E= -0.000000570741 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803650222263 IErMin= 4 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02-0.751D-02 0.220D+00 0.790D+00 Coeff: -0.291D-02-0.751D-02 0.220D+00 0.790D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=8.25D-05 DE=-5.71D-07 OVMax= 1.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803658237299 Delta-E= -0.000008015036 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803658237299 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 4.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=8.25D-05 DE=-8.02D-06 OVMax= 7.46D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803658248006 Delta-E= -0.000000010707 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803658248006 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 4.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D+00 0.563D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.42D-05 DE=-1.07D-08 OVMax= 2.73D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803658255999 Delta-E= -0.000000007993 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803658255999 IErMin= 3 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.168D+00 0.852D+00 Coeff: -0.193D-01 0.168D+00 0.852D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=7.16D-06 DE=-7.99D-09 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803658256674 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803658256674 IErMin= 4 ErrMin= 6.12D-07 ErrMax= 6.12D-07 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-01 0.852D-02 0.277D+00 0.757D+00 Coeff: -0.423D-01 0.852D-02 0.277D+00 0.757D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.32D-06 DE=-6.75D-10 OVMax= 5.90D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803658256751 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803658256751 IErMin= 5 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.205D-01-0.102D+00-0.148D-02 0.112D+01 Coeff: 0.254D-02-0.205D-01-0.102D+00-0.148D-02 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=1.49D-06 DE=-7.73D-11 OVMax= 3.34D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803658256759 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803658256759 IErMin= 6 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 5.79D-13 BMatP= 8.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.654D-02-0.397D-01-0.249D-01 0.337D+00 0.732D+00 Coeff: 0.211D-02-0.654D-02-0.397D-01-0.249D-01 0.337D+00 0.732D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=1.40D-07 DE=-7.22D-12 OVMax= 3.71D-07 SCF Done: E(UB+HF-LYP) = -117.803658257 A.U. after 10 cycles Convg = 0.9199D-08 -V/T = 2.0085 S**2 = 0.9665 KE= 1.168069118129D+02 PE=-4.103315338858D+02 EE= 1.066225441157D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9665, after 0.0496 Leave Link 502 at Wed Mar 18 10:16:59 2009, MaxMem= 157286400 cpu: 15.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:17:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:17:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:17:09 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.07110040D-02-1.29697501D-01-4.69519879D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065449 0.000105473 -0.000130538 2 6 0.000151205 -0.000468260 0.000697907 3 6 -0.000616762 -0.000439434 -0.000833338 4 1 0.000184399 0.000212394 0.000010062 5 1 0.000024759 0.000020815 0.000285827 6 1 -0.000159258 0.000138262 -0.000042097 7 1 0.000015595 0.000048364 -0.000486809 8 1 0.000186211 0.000179872 0.000104811 9 1 0.000148401 0.000202513 0.000394174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833338 RMS 0.000320520 Leave Link 716 at Wed Mar 18 10:17:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327361 RMS 0.000166195 Search for a local minimum. Step number 21 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 20 19 21 Eigenvalues --- -0.00376 -0.00042 0.00000 0.00199 0.00817 Eigenvalues --- 0.03822 0.07151 0.08630 0.09574 0.09701 Eigenvalues --- 0.10781 0.11546 0.15572 0.22405 0.29858 Eigenvalues --- 0.30938 0.31075 0.35174 0.35671 0.36103 Eigenvalues --- 0.363261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76425064D-03. Quartic linear search produced a step of -0.00030. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.00716628 RMS(Int)= 0.00006763 Iteration 2 RMS(Cart)= 0.00006829 RMS(Int)= 0.00002107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82247 0.00001 0.00000 -0.00334 -0.00334 2.81913 R2 2.82227 0.00007 0.00000 -0.00766 -0.00766 2.81461 R3 2.10340 -0.00017 0.00000 -0.00859 -0.00859 2.09481 R4 2.10208 0.00020 0.00000 0.00595 0.00595 2.10803 R5 2.06506 0.00000 0.00000 -0.00170 -0.00170 2.06336 R6 2.06350 0.00021 0.00000 -0.00172 -0.00172 2.06177 R7 2.06467 0.00014 0.00000 -0.00613 -0.00613 2.05854 R8 2.06373 0.00009 0.00000 -0.00530 -0.00530 2.05843 A1 1.99106 0.00025 0.00000 0.00212 0.00210 1.99316 A2 1.90549 -0.00010 0.00000 0.00368 0.00366 1.90915 A3 1.92030 -0.00017 0.00000 -0.00328 -0.00330 1.91700 A4 1.91977 -0.00016 0.00000 0.00412 0.00410 1.92387 A5 1.90558 -0.00001 0.00000 0.00765 0.00765 1.91323 A6 1.81328 0.00017 0.00000 -0.01596 -0.01596 1.79732 A7 2.09723 -0.00016 0.00000 0.00370 0.00369 2.10092 A8 2.11760 -0.00004 0.00000 -0.00955 -0.00955 2.10805 A9 2.06550 0.00022 0.00000 0.00553 0.00553 2.07103 A10 2.09541 -0.00003 0.00000 0.00917 0.00911 2.10452 A11 2.11624 0.00011 0.00000 -0.00772 -0.00778 2.10846 A12 2.06758 -0.00005 0.00000 0.00028 0.00021 2.06779 D1 0.70142 -0.00002 0.00000 0.00948 0.00947 0.71090 D2 -2.52268 0.00029 0.00000 0.00519 0.00519 -2.51750 D3 2.85692 -0.00012 0.00000 0.01919 0.01920 2.87612 D4 -0.36719 0.00019 0.00000 0.01491 0.01491 -0.35228 D5 -1.44686 -0.00006 0.00000 0.00042 0.00043 -1.44643 D6 1.61222 0.00025 0.00000 -0.00387 -0.00386 1.60836 D7 0.72159 -0.00015 0.00000 -0.01100 -0.01100 0.71059 D8 -2.51700 0.00026 0.00000 0.01025 0.01024 -2.50675 D9 -1.42616 -0.00008 0.00000 -0.02054 -0.02055 -1.44671 D10 1.61843 0.00033 0.00000 0.00070 0.00069 1.61913 D11 2.87786 -0.00020 0.00000 -0.00791 -0.00790 2.86995 D12 -0.36074 0.00021 0.00000 0.01333 0.01334 -0.34740 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.017622 0.001800 NO RMS Displacement 0.007178 0.001200 NO Predicted change in Energy=-1.368522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:17:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018416 -0.021325 -0.000350 2 6 0 1.472025 0.014728 0.052635 3 6 0 -0.660881 1.322029 -0.032512 4 1 0 -0.341113 -0.621581 -0.874644 5 1 0 -0.413906 -0.605080 0.864062 6 1 0 1.984615 0.745897 0.681012 7 1 0 2.067621 -0.735930 -0.469050 8 1 0 -0.237285 2.124643 -0.635021 9 1 0 -1.600400 1.503666 0.487901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491819 0.000000 3 C 1.489428 2.503113 0.000000 4 H 1.108525 2.133590 2.142208 0.000000 5 H 1.115522 2.144600 2.139764 1.740307 0.000000 6 H 2.250560 1.091885 2.799946 3.114333 2.758903 7 H 2.254305 1.091044 3.445357 2.445318 2.819979 8 H 2.248531 2.801134 1.089330 2.758612 3.119268 9 H 2.250924 3.441829 1.089274 2.821171 2.448689 6 7 8 9 6 H 0.000000 7 H 1.877590 0.000000 8 H 2.927409 3.677365 0.000000 9 H 3.669310 4.402945 1.872071 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.2322078 9.4983723 8.2329841 Leave Link 202 at Wed Mar 18 10:17:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2055340979 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:17:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:17:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:17:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9662 Leave Link 401 at Wed Mar 18 10:17:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803536325678 DIIS: error= 4.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803536325678 IErMin= 1 ErrMin= 4.40D-04 ErrMax= 4.40D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.07D-03 OVMax= 3.33D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803582684965 Delta-E= -0.000046359288 Rises=F Damp=F DIIS: error= 7.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803582684965 IErMin= 2 ErrMin= 7.66D-05 ErrMax= 7.66D-05 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-02 0.990D+00 Coeff: 0.959D-02 0.990D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=5.97D-04 DE=-4.64D-05 OVMax= 1.00D-03 Cycle 3 Pass 1 IDiag 1: E= -117.803583651560 Delta-E= -0.000000966595 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803583651560 IErMin= 2 ErrMin= 7.66D-05 ErrMax= 7.80D-05 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-01 0.469D+00 0.563D+00 Coeff: -0.319D-01 0.469D+00 0.563D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=3.36D-04 DE=-9.67D-07 OVMax= 3.61D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803584624093 Delta-E= -0.000000972533 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803584624093 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-02 0.323D-01 0.133D+00 0.843D+00 Coeff: -0.820D-02 0.323D-01 0.133D+00 0.843D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=9.56D-05 DE=-9.73D-07 OVMax= 1.66D-04 Cycle 5 Pass 1 IDiag 1: E= -117.803584661941 Delta-E= -0.000000037848 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803584661941 IErMin= 5 ErrMin= 6.42D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.500D-01-0.290D-01 0.257D+00 0.820D+00 Coeff: 0.139D-02-0.500D-01-0.290D-01 0.257D+00 0.820D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.79D-05 DE=-3.78D-08 OVMax= 4.21D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803584667810 Delta-E= -0.000000005869 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803584667810 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.236D-01-0.263D-01 0.957D-02 0.331D+00 0.708D+00 Coeff: 0.152D-02-0.236D-01-0.263D-01 0.957D-02 0.331D+00 0.708D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=8.56D-06 DE=-5.87D-09 OVMax= 2.05D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803584668512 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803584668512 IErMin= 7 ErrMin= 5.14D-07 ErrMax= 5.14D-07 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-03-0.353D-02-0.699D-02-0.222D-01 0.431D-01 0.265D+00 Coeff-Com: 0.724D+00 Coeff: 0.405D-03-0.353D-02-0.699D-02-0.222D-01 0.431D-01 0.265D+00 Coeff: 0.724D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=2.92D-06 DE=-7.02D-10 OVMax= 3.94D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803584668568 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803584668568 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 5.66D-12 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.116D-02 0.409D-03-0.512D-02-0.158D-01 0.303D-02 Coeff-Com: 0.144D+00 0.872D+00 Coeff: -0.397D-04 0.116D-02 0.409D-03-0.512D-02-0.158D-01 0.303D-02 Coeff: 0.144D+00 0.872D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=4.38D-07 DE=-5.64D-11 OVMax= 1.07D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803584668571 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803584668571 IErMin= 9 ErrMin= 2.98D-08 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 5.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.191D-03 0.270D-03 0.883D-03-0.259D-02-0.105D-01 Coeff-Com: -0.344D-01 0.860D-02 0.104D+01 Coeff: -0.189D-04 0.191D-03 0.270D-03 0.883D-03-0.259D-02-0.105D-01 Coeff: -0.344D-01 0.860D-02 0.104D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=1.30D-07 DE=-2.30D-12 OVMax= 4.27D-07 SCF Done: E(UB+HF-LYP) = -117.803584669 A.U. after 9 cycles Convg = 0.9741D-08 -V/T = 2.0083 S**2 = 0.9648 KE= 1.168283061190D+02 PE=-4.105608881251D+02 EE= 1.067234632396D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9648, after 0.0491 Leave Link 502 at Wed Mar 18 10:17:43 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:17:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:17:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:17:51 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.03346411D-02-1.30888009D-01-1.11576571D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615670 -0.001792313 0.003031970 2 6 0.000001631 -0.001317476 -0.000050900 3 6 -0.001782851 -0.000930892 0.000669814 4 1 -0.000101024 -0.000683628 -0.002959481 5 1 0.000408614 0.001915718 -0.000188178 6 1 0.000065982 0.000481704 0.000157789 7 1 0.001113761 -0.000052998 -0.000498666 8 1 0.001346255 0.001337848 -0.001259467 9 1 -0.001668039 0.001042038 0.001097119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031970 RMS 0.001278576 Leave Link 716 at Wed Mar 18 10:17:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002733850 RMS 0.001054540 Search for a local minimum. Step number 22 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 20 19 22 21 Trust test=-5.38D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94535. Iteration 1 RMS(Cart)= 0.00678287 RMS(Int)= 0.00005983 Iteration 2 RMS(Cart)= 0.00006009 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81913 0.00115 0.00315 0.00000 0.00315 2.82228 R2 2.81461 0.00220 0.00724 0.00000 0.00724 2.82186 R3 2.09481 0.00273 0.00812 0.00000 0.00812 2.10293 R4 2.10803 -0.00129 -0.00563 0.00000 -0.00563 2.10240 R5 2.06336 0.00045 0.00161 0.00000 0.00161 2.06497 R6 2.06177 0.00088 0.00163 0.00000 0.00163 2.06340 R7 2.05854 0.00221 0.00580 0.00000 0.00580 2.06433 R8 2.05843 0.00214 0.00501 0.00000 0.00501 2.06344 A1 1.99316 0.00090 -0.00199 0.00000 -0.00198 1.99118 A2 1.90915 -0.00064 -0.00346 0.00000 -0.00346 1.90569 A3 1.91700 0.00006 0.00312 0.00000 0.00312 1.92012 A4 1.92387 -0.00032 -0.00388 0.00000 -0.00388 1.91999 A5 1.91323 -0.00102 -0.00723 0.00000 -0.00723 1.90600 A6 1.79732 0.00102 0.01509 0.00000 0.01509 1.81241 A7 2.10092 -0.00073 -0.00349 0.00000 -0.00349 2.09743 A8 2.10805 0.00115 0.00903 0.00000 0.00903 2.11708 A9 2.07103 -0.00039 -0.00523 0.00000 -0.00523 2.06580 A10 2.10452 -0.00117 -0.00861 0.00000 -0.00861 2.09591 A11 2.10846 0.00124 0.00735 0.00000 0.00736 2.11581 A12 2.06779 -0.00005 -0.00020 0.00000 -0.00020 2.06759 D1 0.71090 -0.00025 -0.00896 0.00000 -0.00895 0.70194 D2 -2.51750 0.00012 -0.00490 0.00000 -0.00490 -2.52240 D3 2.87612 -0.00051 -0.01815 0.00000 -0.01815 2.85797 D4 -0.35228 -0.00015 -0.01409 0.00000 -0.01409 -0.36637 D5 -1.44643 0.00039 -0.00041 0.00000 -0.00041 -1.44684 D6 1.60836 0.00076 0.00365 0.00000 0.00365 1.61201 D7 0.71059 -0.00022 0.01040 0.00000 0.01040 0.72099 D8 -2.50675 0.00007 -0.00968 0.00000 -0.00968 -2.51644 D9 -1.44671 0.00021 0.01943 0.00000 0.01943 -1.42728 D10 1.61913 0.00050 -0.00066 0.00000 -0.00066 1.61847 D11 2.86995 -0.00028 0.00747 0.00000 0.00747 2.87742 D12 -0.34740 0.00001 -0.01261 0.00000 -0.01261 -0.36001 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.016660 0.001800 NO RMS Displacement 0.006786 0.001200 NO Predicted change in Energy=-4.179426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:17:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019484 -0.025650 0.001813 2 6 0 1.472712 0.011016 0.051924 3 6 0 -0.661656 1.322215 -0.024725 4 1 0 -0.341265 -0.618204 -0.883460 5 1 0 -0.415461 -0.602745 0.866635 6 1 0 1.983340 0.747841 0.676758 7 1 0 2.076254 -0.736573 -0.466828 8 1 0 -0.235620 2.119835 -0.637612 9 1 0 -1.606561 1.509309 0.489528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493488 0.000000 3 C 1.493262 2.506122 0.000000 4 H 1.112821 2.135737 2.145997 0.000000 5 H 1.112544 2.146079 2.135558 1.751736 0.000000 6 H 2.250588 1.092735 2.796067 3.115148 2.759417 7 H 2.262113 1.091905 3.454015 2.456011 2.829254 8 H 2.249152 2.800175 1.092398 2.751083 3.115693 9 H 2.261145 3.452290 1.091927 2.830615 2.453916 6 7 8 9 6 H 0.000000 7 H 1.876142 0.000000 8 H 2.921253 3.678723 0.000000 9 H 3.674544 4.418341 1.876876 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.1476433 9.4697482 8.2108076 Leave Link 202 at Wed Mar 18 10:17:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1042368088 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:17:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:17:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:18:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9651 Leave Link 401 at Wed Mar 18 10:18:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803615191177 DIIS: error= 4.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803615191177 IErMin= 1 ErrMin= 4.15D-04 ErrMax= 4.15D-04 EMaxC= 1.00D-01 BMatC= 9.33D-05 BMatP= 9.33D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.96D-03 OVMax= 3.15D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803656736854 Delta-E= -0.000041545676 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803656736854 IErMin= 2 ErrMin= 7.13D-05 ErrMax= 7.13D-05 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 9.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02 0.991D+00 Coeff: 0.863D-02 0.991D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=5.59D-04 DE=-4.15D-05 OVMax= 9.43D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803657600227 Delta-E= -0.000000863374 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803657600227 IErMin= 2 ErrMin= 7.13D-05 ErrMax= 7.22D-05 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.469D+00 0.563D+00 Coeff: -0.320D-01 0.469D+00 0.563D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=3.18D-04 DE=-8.63D-07 OVMax= 3.41D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803658462515 Delta-E= -0.000000862288 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803658462515 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-02 0.324D-01 0.134D+00 0.842D+00 Coeff: -0.816D-02 0.324D-01 0.134D+00 0.842D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=9.05D-05 DE=-8.62D-07 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: E= -117.803658496481 Delta-E= -0.000000033966 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803658496481 IErMin= 5 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 8.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.503D-01-0.291D-01 0.257D+00 0.821D+00 Coeff: 0.144D-02-0.503D-01-0.291D-01 0.257D+00 0.821D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.65D-05 DE=-3.40D-08 OVMax= 4.02D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803658501755 Delta-E= -0.000000005274 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803658501755 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.237D-01-0.264D-01 0.918D-02 0.330D+00 0.709D+00 Coeff: 0.153D-02-0.237D-01-0.264D-01 0.918D-02 0.330D+00 0.709D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=8.21D-06 DE=-5.27D-09 OVMax= 1.94D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803658502382 Delta-E= -0.000000000627 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803658502382 IErMin= 7 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.358D-02-0.706D-02-0.222D-01 0.437D-01 0.267D+00 Coeff-Com: 0.722D+00 Coeff: 0.407D-03-0.358D-02-0.706D-02-0.222D-01 0.437D-01 0.267D+00 Coeff: 0.722D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.74D-06 DE=-6.27D-10 OVMax= 3.71D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803658502433 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803658502433 IErMin= 8 ErrMin= 9.69D-08 ErrMax= 9.69D-08 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04 0.116D-02 0.414D-03-0.510D-02-0.157D-01 0.315D-02 Coeff-Com: 0.143D+00 0.873D+00 Coeff: -0.400D-04 0.116D-02 0.414D-03-0.510D-02-0.157D-01 0.315D-02 Coeff: 0.143D+00 0.873D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=4.06D-07 DE=-5.06D-11 OVMax= 9.94D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803658502435 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803658502435 IErMin= 9 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-04 0.188D-03 0.264D-03 0.854D-03-0.255D-02-0.103D-01 Coeff-Com: -0.333D-01 0.969D-02 0.104D+01 Coeff: -0.185D-04 0.188D-03 0.264D-03 0.854D-03-0.255D-02-0.103D-01 Coeff: -0.333D-01 0.969D-02 0.104D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=1.22D-07 DE=-2.22D-12 OVMax= 4.11D-07 SCF Done: E(UB+HF-LYP) = -117.803658502 A.U. after 9 cycles Convg = 0.9089D-08 -V/T = 2.0085 S**2 = 0.9664 KE= 1.168080719671D+02 PE=-4.103439930656D+02 EE= 1.066280257872D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9664, after 0.0496 Leave Link 502 at Wed Mar 18 10:18:20 2009, MaxMem= 157286400 cpu: 16.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:18:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:18:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:18:30 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.06895224D-02-1.29760732D-01-4.50014708D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093103 -0.000000065 0.000042371 2 6 0.000142911 -0.000514885 0.000656977 3 6 -0.000679705 -0.000466001 -0.000749806 4 1 0.000169723 0.000165950 -0.000151137 5 1 0.000046497 0.000124939 0.000258519 6 1 -0.000147044 0.000157062 -0.000031303 7 1 0.000075331 0.000043317 -0.000487330 8 1 0.000249082 0.000241244 0.000030020 9 1 0.000050102 0.000248438 0.000431689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749806 RMS 0.000321847 Leave Link 716 at Wed Mar 18 10:18:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000337042 RMS 0.000179205 Search for a local minimum. Step number 23 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 20 19 22 21 23 Eigenvalues --- -0.00372 -0.00002 0.00000 0.00593 0.04040 Eigenvalues --- 0.04486 0.08003 0.09374 0.10029 0.10416 Eigenvalues --- 0.11424 0.11609 0.20117 0.29542 0.30559 Eigenvalues --- 0.33059 0.34637 0.35423 0.36081 0.36323 Eigenvalues --- 0.473771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.81510832D-03. Quartic linear search produced a step of -0.00010. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.00570242 RMS(Int)= 0.00007526 Iteration 2 RMS(Cart)= 0.00005547 RMS(Int)= 0.00004435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82228 0.00007 0.00000 -0.00045 -0.00045 2.82183 R2 2.82186 0.00019 0.00000 0.00101 0.00101 2.82287 R3 2.10293 -0.00002 0.00000 0.00093 0.00093 2.10386 R4 2.10240 0.00012 0.00000 -0.00049 -0.00049 2.10191 R5 2.06497 0.00002 0.00000 0.00002 0.00002 2.06499 R6 2.06340 0.00024 0.00000 0.00111 0.00111 2.06452 R7 2.06433 0.00026 0.00000 0.00089 0.00089 2.06523 R8 2.06344 0.00020 0.00000 0.00046 0.00046 2.06391 A1 1.99118 0.00029 0.00000 0.00474 0.00474 1.99592 A2 1.90569 -0.00013 0.00000 -0.00182 -0.00182 1.90387 A3 1.92012 -0.00016 0.00000 -0.00100 -0.00100 1.91912 A4 1.91999 -0.00017 0.00000 -0.00227 -0.00227 1.91773 A5 1.90600 -0.00006 0.00000 -0.00102 -0.00102 1.90498 A6 1.81241 0.00022 0.00000 0.00099 0.00099 1.81340 A7 2.09743 -0.00019 0.00000 0.00152 0.00145 2.09888 A8 2.11708 0.00003 0.00000 -0.00152 -0.00159 2.11548 A9 2.06580 0.00018 0.00000 0.00160 0.00152 2.06732 A10 2.09591 -0.00009 0.00000 0.00299 0.00287 2.09878 A11 2.11581 0.00017 0.00000 0.00055 0.00043 2.11624 A12 2.06759 -0.00005 0.00000 -0.00115 -0.00127 2.06632 D1 0.70194 -0.00003 0.00000 -0.00756 -0.00756 0.69439 D2 -2.52240 0.00028 0.00000 0.01550 0.01550 -2.50690 D3 2.85797 -0.00014 0.00000 -0.00853 -0.00854 2.84943 D4 -0.36637 0.00017 0.00000 0.01452 0.01452 -0.35185 D5 -1.44684 -0.00003 0.00000 -0.00889 -0.00889 -1.45572 D6 1.61201 0.00028 0.00000 0.01417 0.01417 1.62618 D7 0.72099 -0.00015 0.00000 -0.02217 -0.02217 0.69882 D8 -2.51644 0.00025 0.00000 0.00738 0.00738 -2.50906 D9 -1.42728 -0.00007 0.00000 -0.02147 -0.02147 -1.44875 D10 1.61847 0.00034 0.00000 0.00808 0.00808 1.62655 D11 2.87742 -0.00020 0.00000 -0.02088 -0.02088 2.85654 D12 -0.36001 0.00020 0.00000 0.00867 0.00867 -0.35133 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.015779 0.001800 NO RMS Displacement 0.005696 0.001200 NO Predicted change in Energy=-3.548662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:18:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019308 -0.026358 0.002989 2 6 0 1.472611 0.007769 0.055910 3 6 0 -0.665552 1.319993 -0.030679 4 1 0 -0.338626 -0.621755 -0.881887 5 1 0 -0.416879 -0.600318 0.868833 6 1 0 1.984853 0.750229 0.672719 7 1 0 2.074900 -0.735872 -0.471150 8 1 0 -0.230983 2.124490 -0.629262 9 1 0 -1.608755 1.508867 0.486560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493248 0.000000 3 C 1.493796 2.510214 0.000000 4 H 1.113313 2.134559 2.145185 0.000000 5 H 1.112285 2.144945 2.135078 1.752599 0.000000 6 H 2.251286 1.092745 2.800722 3.114112 2.762382 7 H 2.261399 1.092495 3.454080 2.450884 2.832471 8 H 2.251820 2.802178 1.092871 2.759939 3.115032 9 H 2.262100 3.454501 1.092173 2.832918 2.452623 6 7 8 9 6 H 0.000000 7 H 1.877509 0.000000 8 H 2.914390 3.677467 0.000000 9 H 3.677527 4.418752 1.876781 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.2098637 9.4509267 8.1976046 Leave Link 202 at Wed Mar 18 10:18:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0816341060 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:18:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:18:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:18:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9659 Leave Link 401 at Wed Mar 18 10:18:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803630033094 DIIS: error= 4.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803630033094 IErMin= 1 ErrMin= 4.21D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 8.58D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=3.10D-03 OVMax= 4.55D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803676578582 Delta-E= -0.000046545488 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803676578582 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 8.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=5.93D-04 DE=-4.65D-05 OVMax= 9.82D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803678695376 Delta-E= -0.000002116793 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803678695376 IErMin= 3 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.630D-01 0.954D+00 Coeff: -0.175D-01 0.630D-01 0.954D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.44D-04 DE=-2.12D-06 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803678828809 Delta-E= -0.000000133434 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803678828809 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-02-0.146D+00 0.403D+00 0.736D+00 Coeff: 0.764D-02-0.146D+00 0.403D+00 0.736D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=8.15D-05 DE=-1.33D-07 OVMax= 1.08D-04 Cycle 5 Pass 1 IDiag 1: E= -117.803678868520 Delta-E= -0.000000039710 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803678868520 IErMin= 5 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-02-0.662D-01 0.842D-01 0.312D+00 0.666D+00 Coeff: 0.412D-02-0.662D-01 0.842D-01 0.312D+00 0.666D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=1.70D-05 DE=-3.97D-08 OVMax= 2.90D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803678871873 Delta-E= -0.000000003354 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803678871873 IErMin= 6 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-03-0.679D-02-0.337D-02 0.303D-01 0.165D+00 0.814D+00 Coeff: 0.569D-03-0.679D-02-0.337D-02 0.303D-01 0.165D+00 0.814D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=2.86D-06 DE=-3.35D-09 OVMax= 3.92D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803678871956 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803678871956 IErMin= 7 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.331D-02-0.930D-02-0.155D-01 0.144D-01 0.353D+00 Coeff-Com: 0.654D+00 Coeff: -0.128D-03 0.331D-02-0.930D-02-0.155D-01 0.144D-01 0.353D+00 Coeff: 0.654D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=1.52D-06 DE=-8.23D-11 OVMax= 2.41D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803678871974 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803678871974 IErMin= 8 ErrMin= 7.93D-08 ErrMax= 7.93D-08 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-04 0.150D-02-0.270D-02-0.720D-02-0.662D-02 0.484D-01 Coeff-Com: 0.213D+00 0.754D+00 Coeff: -0.806D-04 0.150D-02-0.270D-02-0.720D-02-0.662D-02 0.484D-01 Coeff: 0.213D+00 0.754D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.09D-07 DE=-1.82D-11 OVMax= 4.86D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803678871975 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803678871975 IErMin= 9 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 3.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-05-0.240D-03 0.780D-03 0.941D-03-0.149D-02-0.335D-01 Coeff-Com: -0.466D-01 0.416D-01 0.104D+01 Coeff: 0.575D-05-0.240D-03 0.780D-03 0.941D-03-0.149D-02-0.335D-01 Coeff: -0.466D-01 0.416D-01 0.104D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=9.74D-08 DE=-1.19D-12 OVMax= 3.25D-07 SCF Done: E(UB+HF-LYP) = -117.803678872 A.U. after 9 cycles Convg = 0.6838D-08 -V/T = 2.0086 S**2 = 0.9649 KE= 1.168048843948D+02 PE=-4.102963045622D+02 EE= 1.066061071894D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9649, after 0.0495 Leave Link 502 at Wed Mar 18 10:19:00 2009, MaxMem= 157286400 cpu: 16.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:19:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:19:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:19:09 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.72493426D-02-1.25325248D-01-2.95652402D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335674 0.000004073 -0.000534820 2 6 0.000314587 -0.000397980 0.000200585 3 6 -0.000195750 -0.000134554 -0.000372159 4 1 0.000185001 0.000175757 0.000198813 5 1 -0.000109089 0.000016442 0.000273936 6 1 -0.000125187 0.000068196 0.000026431 7 1 -0.000045378 0.000348026 -0.000126483 8 1 0.000162583 -0.000163883 0.000026914 9 1 0.000148906 0.000083923 0.000306782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534820 RMS 0.000229382 Leave Link 716 at Wed Mar 18 10:19:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000398107 RMS 0.000174973 Search for a local minimum. Step number 24 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 13 16 15 17 18 20 19 22 21 23 24 Trust test= 5.74D-01 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00007 0.00000 0.00550 0.00669 0.04108 Eigenvalues --- 0.04576 0.08004 0.09505 0.10229 0.10501 Eigenvalues --- 0.11557 0.13702 0.20513 0.29232 0.30360 Eigenvalues --- 0.33961 0.34297 0.36080 0.36290 0.36421 Eigenvalues --- 0.415061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.65087084D-04. Quartic linear search produced a step of 0.49257. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.047 Iteration 1 RMS(Cart)= 0.00805611 RMS(Int)= 0.00009654 Iteration 2 RMS(Cart)= 0.00008828 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82183 0.00015 -0.00022 0.00035 0.00013 2.82196 R2 2.82287 -0.00024 0.00050 0.00022 0.00072 2.82358 R3 2.10386 -0.00030 0.00046 -0.00048 -0.00002 2.10384 R4 2.10191 0.00024 -0.00024 -0.00039 -0.00063 2.10128 R5 2.06499 0.00000 0.00001 -0.00006 -0.00005 2.06494 R6 2.06452 -0.00020 0.00055 -0.00004 0.00051 2.06503 R7 2.06523 -0.00007 0.00044 -0.00013 0.00031 2.06554 R8 2.06391 0.00003 0.00023 -0.00010 0.00013 2.06404 A1 1.99592 -0.00040 0.00233 -0.00278 -0.00045 1.99547 A2 1.90387 0.00012 -0.00090 0.00033 -0.00057 1.90331 A3 1.91912 0.00009 -0.00049 0.00055 0.00006 1.91918 A4 1.91773 0.00012 -0.00112 0.00028 -0.00083 1.91689 A5 1.90498 0.00007 -0.00050 0.00073 0.00023 1.90520 A6 1.81340 0.00003 0.00049 0.00128 0.00177 1.81517 A7 2.09888 -0.00025 0.00071 -0.00023 0.00038 2.09926 A8 2.11548 0.00021 -0.00079 0.00095 0.00005 2.11553 A9 2.06732 0.00005 0.00075 -0.00013 0.00051 2.06783 A10 2.09878 -0.00028 0.00141 -0.00053 0.00075 2.09952 A11 2.11624 0.00013 0.00021 0.00101 0.00109 2.11734 A12 2.06632 0.00016 -0.00063 -0.00006 -0.00081 2.06551 D1 0.69439 -0.00004 -0.00372 0.00606 0.00233 0.69672 D2 -2.50690 0.00015 0.00763 0.01781 0.02545 -2.48145 D3 2.84943 -0.00008 -0.00421 0.00470 0.00049 2.84992 D4 -0.35185 0.00012 0.00715 0.01645 0.02360 -0.32825 D5 -1.45572 0.00008 -0.00438 0.00670 0.00232 -1.45340 D6 1.62618 0.00027 0.00698 0.01845 0.02543 1.65161 D7 0.69882 -0.00001 -0.01092 0.01106 0.00014 0.69896 D8 -2.50906 0.00022 0.00363 0.01866 0.02229 -2.48677 D9 -1.44875 0.00003 -0.01058 0.01243 0.00185 -1.44690 D10 1.62655 0.00026 0.00398 0.02002 0.02401 1.65056 D11 2.85654 -0.00012 -0.01028 0.01035 0.00007 2.85661 D12 -0.35133 0.00012 0.00427 0.01795 0.02222 -0.32911 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.019684 0.001800 NO RMS Displacement 0.008083 0.001200 NO Predicted change in Energy=-2.449515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:19:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020688 -0.029053 0.003624 2 6 0 1.471103 0.005594 0.061511 3 6 0 -0.666690 1.317669 -0.036142 4 1 0 -0.336248 -0.625584 -0.881823 5 1 0 -0.420999 -0.600421 0.869488 6 1 0 1.981390 0.748407 0.679468 7 1 0 2.075959 -0.725455 -0.480569 8 1 0 -0.230523 2.120930 -0.635524 9 1 0 -1.601044 1.514959 0.494000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493315 0.000000 3 C 1.494175 2.510226 0.000000 4 H 1.113304 2.134193 2.144902 0.000000 5 H 1.111949 2.144791 2.135322 1.753542 0.000000 6 H 2.251561 1.092719 2.801516 3.113989 2.761687 7 H 2.261714 1.092765 3.448768 2.447390 2.841318 8 H 2.252769 2.802862 1.093037 2.759563 3.115621 9 H 2.263176 3.450118 1.092241 2.841571 2.451189 6 7 8 9 6 H 0.000000 7 H 1.878004 0.000000 8 H 2.916434 3.666849 0.000000 9 H 3.668220 4.414702 1.876527 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.1071710 9.4526893 8.2046404 Leave Link 202 at Wed Mar 18 10:19:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0780446428 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:19:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:19:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:19:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9643 Leave Link 401 at Wed Mar 18 10:19:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803636884182 DIIS: error= 5.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803636884182 IErMin= 1 ErrMin= 5.28D-04 ErrMax= 5.28D-04 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=3.24D-03 OVMax= 4.72D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803700882173 Delta-E= -0.000063997991 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803700882173 IErMin= 2 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=4.88D-04 DE=-6.40D-05 OVMax= 1.09D-03 Cycle 3 Pass 1 IDiag 1: E= -117.803704143349 Delta-E= -0.000003261176 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803704143349 IErMin= 3 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.102D+00 0.922D+00 Coeff: -0.234D-01 0.102D+00 0.922D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.16D-04 DE=-3.26D-06 OVMax= 3.32D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803704361116 Delta-E= -0.000000217768 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803704361116 IErMin= 4 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-02-0.150D+00 0.341D+00 0.802D+00 Coeff: 0.801D-02-0.150D+00 0.341D+00 0.802D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=6.54D-05 DE=-2.18D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: E= -117.803704414063 Delta-E= -0.000000052947 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803704414063 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-02-0.666D-01 0.708D-01 0.326D+00 0.665D+00 Coeff: 0.448D-02-0.666D-01 0.708D-01 0.326D+00 0.665D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=2.38D-05 DE=-5.29D-08 OVMax= 2.32D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803704417646 Delta-E= -0.000000003582 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803704417646 IErMin= 6 ErrMin= 6.29D-07 ErrMax= 6.29D-07 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03 0.877D-03-0.124D-01-0.177D-02 0.111D+00 0.902D+00 Coeff: 0.150D-03 0.877D-03-0.124D-01-0.177D-02 0.111D+00 0.902D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.64D-06 DE=-3.58D-09 OVMax= 3.93D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803704417719 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803704417719 IErMin= 7 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.317D-02-0.798D-02-0.141D-01 0.168D-01 0.356D+00 Coeff-Com: 0.647D+00 Coeff: -0.125D-03 0.317D-02-0.798D-02-0.141D-01 0.168D-01 0.356D+00 Coeff: 0.647D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=9.99D-07 DE=-7.32D-11 OVMax= 1.87D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803704417729 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803704417729 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04 0.130D-02-0.219D-02-0.602D-02-0.493D-02 0.551D-01 Coeff-Com: 0.283D+00 0.674D+00 Coeff: -0.718D-04 0.130D-02-0.219D-02-0.602D-02-0.493D-02 0.551D-01 Coeff: 0.283D+00 0.674D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=4.41D-07 DE=-1.01D-11 OVMax= 5.43D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803704417730 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803704417730 IErMin= 9 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05-0.165D-03 0.545D-03 0.659D-03-0.253D-02-0.317D-01 Coeff-Com: -0.269D-01 0.974D-01 0.963D+00 Coeff: 0.132D-05-0.165D-03 0.545D-03 0.659D-03-0.253D-02-0.317D-01 Coeff: -0.269D-01 0.974D-01 0.963D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=7.08D-08 DE=-1.39D-12 OVMax= 1.57D-07 SCF Done: E(UB+HF-LYP) = -117.803704418 A.U. after 9 cycles Convg = 0.4567D-08 -V/T = 2.0086 S**2 = 0.9620 KE= 1.168036989975D+02 PE=-4.102882230600D+02 EE= 1.066027750019D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9620, after 0.0491 Leave Link 502 at Wed Mar 18 10:19:39 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:19:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:19:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:19:48 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.44258767D-02-1.20672173D-01-3.04006961D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490973 0.000051064 -0.000786383 2 6 0.000412308 -0.000351176 -0.000057804 3 6 -0.000006633 -0.000008413 -0.000198557 4 1 0.000194559 0.000145416 0.000342685 5 1 -0.000200709 -0.000020143 0.000291750 6 1 -0.000128333 0.000017738 0.000106343 7 1 -0.000093806 0.000481222 0.000025639 8 1 0.000139263 -0.000337658 -0.000016511 9 1 0.000174325 0.000021950 0.000292837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786383 RMS 0.000273518 Leave Link 716 at Wed Mar 18 10:19:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000672116 RMS 0.000247108 Search for a local minimum. Step number 25 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 16 15 17 18 20 19 22 21 23 24 25 Trust test= 1.04D+00 RLast= 5.87D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.603 Quartic linear search produced a step of 1.20543. Iteration 1 RMS(Cart)= 0.00976984 RMS(Int)= 0.00014442 Iteration 2 RMS(Cart)= 0.00012789 RMS(Int)= 0.00008283 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82196 0.00020 0.00015 0.00000 0.00015 2.82211 R2 2.82358 -0.00043 0.00086 0.00000 0.00086 2.82445 R3 2.10384 -0.00041 -0.00002 0.00000 -0.00002 2.10382 R4 2.10128 0.00031 -0.00077 0.00000 -0.00077 2.10051 R5 2.06494 0.00001 -0.00006 0.00000 -0.00006 2.06488 R6 2.06503 -0.00039 0.00061 0.00000 0.00061 2.06564 R7 2.06554 -0.00018 0.00038 0.00000 0.00038 2.06592 R8 2.06404 0.00000 0.00015 0.00000 0.00015 2.06419 A1 1.99547 -0.00067 -0.00054 0.00000 -0.00054 1.99493 A2 1.90331 0.00022 -0.00068 0.00000 -0.00069 1.90262 A3 1.91918 0.00020 0.00007 0.00000 0.00007 1.91925 A4 1.91689 0.00025 -0.00100 0.00000 -0.00101 1.91589 A5 1.90520 0.00011 0.00027 0.00000 0.00027 1.90548 A6 1.81517 -0.00005 0.00214 0.00000 0.00214 1.81731 A7 2.09926 -0.00030 0.00045 0.00000 0.00025 2.09951 A8 2.11553 0.00030 0.00006 0.00000 -0.00014 2.11540 A9 2.06783 0.00001 0.00061 0.00000 0.00042 2.06825 A10 2.09952 -0.00038 0.00090 0.00000 0.00072 2.10024 A11 2.11734 0.00012 0.00132 0.00000 0.00113 2.11847 A12 2.06551 0.00027 -0.00098 0.00000 -0.00116 2.06434 D1 0.69672 -0.00002 0.00281 0.00000 0.00281 0.69953 D2 -2.48145 0.00009 0.03067 0.00000 0.03067 -2.45078 D3 2.84992 -0.00001 0.00059 0.00000 0.00059 2.85051 D4 -0.32825 0.00011 0.02845 0.00000 0.02845 -0.29981 D5 -1.45340 0.00016 0.00280 0.00000 0.00279 -1.45061 D6 1.65161 0.00028 0.03065 0.00000 0.03065 1.68226 D7 0.69896 0.00006 0.00017 0.00000 0.00017 0.69912 D8 -2.48677 0.00023 0.02687 0.00000 0.02687 -2.45990 D9 -1.44690 0.00007 0.00223 0.00000 0.00223 -1.44467 D10 1.65056 0.00024 0.02894 0.00000 0.02894 1.67950 D11 2.85661 -0.00007 0.00008 0.00000 0.00008 2.85669 D12 -0.32911 0.00010 0.02678 0.00000 0.02679 -0.30233 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.024470 0.001800 NO RMS Displacement 0.009809 0.001200 NO Predicted change in Energy=-2.742195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:19:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022379 -0.032352 0.004391 2 6 0 1.469238 0.002924 0.068158 3 6 0 -0.668053 1.314801 -0.042632 4 1 0 -0.333467 -0.630220 -0.881725 5 1 0 -0.425937 -0.600626 0.870264 6 1 0 1.977016 0.746220 0.687544 7 1 0 2.077074 -0.712507 -0.491788 8 1 0 -0.229841 2.116465 -0.643025 9 1 0 -1.591390 1.522340 0.502845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493396 0.000000 3 C 1.494632 2.510240 0.000000 4 H 1.113293 2.133750 2.144558 0.000000 5 H 1.111544 2.144606 2.135617 1.754676 0.000000 6 H 2.251767 1.092688 2.802290 3.113763 2.760718 7 H 2.261970 1.093090 3.442011 2.443262 2.851801 8 H 2.253798 2.803517 1.093237 2.758984 3.116261 9 H 2.264359 3.444564 1.092323 2.851827 2.449544 6 7 8 9 6 H 0.000000 7 H 1.878488 0.000000 8 H 2.918596 3.653466 0.000000 9 H 3.656501 4.409248 1.876118 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.9806001 9.4554201 8.2136246 Leave Link 202 at Wed Mar 18 10:19:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0745059979 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:19:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:19:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:19:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9613 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.834921386201 Leave Link 401 at Wed Mar 18 10:19:59 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803623855178 DIIS: error= 6.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803623855178 IErMin= 1 ErrMin= 6.33D-04 ErrMax= 6.33D-04 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=3.85D-03 OVMax= 5.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803717236668 Delta-E= -0.000093381490 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803717236668 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=5.83D-04 DE=-9.34D-05 OVMax= 1.33D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803722020811 Delta-E= -0.000004784143 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803722020811 IErMin= 3 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 4.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.113D+00 0.912D+00 Coeff: -0.246D-01 0.113D+00 0.912D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.57D-04 DE=-4.78D-06 OVMax= 4.05D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803722343831 Delta-E= -0.000000323020 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803722343831 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 5.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-02-0.152D+00 0.341D+00 0.802D+00 Coeff: 0.803D-02-0.152D+00 0.341D+00 0.802D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=7.97D-05 DE=-3.23D-07 OVMax= 1.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803732186349 Delta-E= -0.000009842518 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803732186349 IErMin= 1 ErrMin= 7.55D-06 ErrMax= 7.55D-06 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=7.97D-05 DE=-9.84D-06 OVMax= 5.68D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803732192248 Delta-E= -0.000000005899 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803732192248 IErMin= 2 ErrMin= 6.46D-06 ErrMax= 6.46D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D+00 0.597D+00 Coeff: 0.403D+00 0.597D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.37D-05 DE=-5.90D-09 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803732196290 Delta-E= -0.000000004042 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803732196290 IErMin= 3 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-02 0.190D+00 0.819D+00 Coeff: -0.854D-02 0.190D+00 0.819D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=6.90D-06 DE=-4.04D-09 OVMax= 7.46D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803732196587 Delta-E= -0.000000000297 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803732196587 IErMin= 4 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.472D-01 0.289D+00 0.680D+00 Coeff: -0.167D-01 0.472D-01 0.289D+00 0.680D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=1.31D-06 DE=-2.97D-10 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803732196602 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803732196602 IErMin= 5 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02-0.401D-03 0.281D-01 0.248D+00 0.729D+00 Coeff: -0.505D-02-0.401D-03 0.281D-01 0.248D+00 0.729D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=5.43D-07 DE=-1.51D-11 OVMax= 6.64D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803732196604 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803732196604 IErMin= 6 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 8.49D-13 BMatP= 6.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.106D-01-0.546D-01-0.648D-01 0.241D+00 0.887D+00 Coeff: 0.186D-02-0.106D-01-0.546D-01-0.648D-01 0.241D+00 0.887D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.49D-07 DE=-2.10D-12 OVMax= 4.91D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803732196604 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.84D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803732196604 IErMin= 7 ErrMin= 8.84D-09 ErrMax= 8.84D-09 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 8.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-03-0.241D-02-0.136D-01-0.263D-01 0.168D-01 0.223D+00 Coeff-Com: 0.802D+00 Coeff: 0.629D-03-0.241D-02-0.136D-01-0.263D-01 0.168D-01 0.223D+00 Coeff: 0.802D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.78D-09 MaxDP=2.43D-08 DE=-2.56D-13 OVMax= 4.94D-08 SCF Done: E(UB+HF-LYP) = -117.803732197 A.U. after 11 cycles Convg = 0.1778D-08 -V/T = 2.0086 S**2 = 0.9584 KE= 1.168023769083D+02 PE=-4.102800026528D+02 EE= 1.065993875500D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9584, after 0.0486 Leave Link 502 at Wed Mar 18 10:20:16 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:20:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:20:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:20:25 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.09710199D-02-1.14906644D-01-3.12681554D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693123 0.000074693 -0.001091358 2 6 0.000522131 -0.000275592 -0.000362578 3 6 0.000235724 0.000142079 0.000000103 4 1 0.000203359 0.000111366 0.000518447 5 1 -0.000309281 -0.000063305 0.000311630 6 1 -0.000122557 -0.000036890 0.000206666 7 1 -0.000144616 0.000631969 0.000204866 8 1 0.000110717 -0.000536865 -0.000073827 9 1 0.000197646 -0.000047454 0.000286051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091358 RMS 0.000370315 Leave Link 716 at Wed Mar 18 10:20:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001028132 RMS 0.000350112 Search for a local minimum. Step number 26 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 16 15 17 18 20 19 22 21 23 24 25 26 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.00984420 RMS(Int)= 0.00014945 Iteration 2 RMS(Cart)= 0.00012759 RMS(Int)= 0.00009033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82211 0.00026 0.00015 0.00000 0.00015 2.82226 R2 2.82445 -0.00064 0.00086 0.00000 0.00086 2.82531 R3 2.10382 -0.00053 -0.00002 0.00000 -0.00002 2.10380 R4 2.10051 0.00039 -0.00077 0.00000 -0.00077 2.09975 R5 2.06488 0.00004 -0.00006 0.00000 -0.00006 2.06482 R6 2.06564 -0.00060 0.00061 0.00000 0.00061 2.06626 R7 2.06592 -0.00031 0.00038 0.00000 0.00038 2.06630 R8 2.06419 -0.00003 0.00015 0.00000 0.00015 2.06435 A1 1.99493 -0.00103 -0.00054 0.00000 -0.00054 1.99439 A2 1.90262 0.00035 -0.00069 0.00000 -0.00069 1.90193 A3 1.91925 0.00034 0.00007 0.00000 0.00007 1.91932 A4 1.91589 0.00041 -0.00101 0.00000 -0.00101 1.91488 A5 1.90548 0.00017 0.00027 0.00000 0.00027 1.90575 A6 1.81731 -0.00015 0.00214 0.00000 0.00214 1.81944 A7 2.09951 -0.00037 0.00025 0.00000 0.00004 2.09955 A8 2.11540 0.00041 -0.00014 0.00000 -0.00036 2.11504 A9 2.06825 -0.00005 0.00042 0.00000 0.00020 2.06844 A10 2.10024 -0.00050 0.00072 0.00000 0.00052 2.10076 A11 2.11847 0.00010 0.00113 0.00000 0.00094 2.11941 A12 2.06434 0.00040 -0.00116 0.00000 -0.00136 2.06298 D1 0.69953 0.00000 0.00281 0.00000 0.00281 0.70235 D2 -2.45078 0.00003 0.03067 0.00000 0.03067 -2.42011 D3 2.85051 0.00007 0.00059 0.00000 0.00059 2.85110 D4 -0.29981 0.00010 0.02845 0.00000 0.02845 -0.27136 D5 -1.45061 0.00026 0.00279 0.00000 0.00280 -1.44781 D6 1.68226 0.00029 0.03066 0.00000 0.03065 1.71291 D7 0.69912 0.00016 0.00017 0.00000 0.00017 0.69929 D8 -2.45990 0.00025 0.02687 0.00000 0.02687 -2.43302 D9 -1.44467 0.00013 0.00223 0.00000 0.00223 -1.44244 D10 1.67950 0.00022 0.02894 0.00000 0.02894 1.70843 D11 2.85669 -0.00001 0.00008 0.00000 0.00008 2.85677 D12 -0.30233 0.00009 0.02679 0.00000 0.02679 -0.27554 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.025278 0.001800 NO RMS Displacement 0.009883 0.001200 NO Predicted change in Energy=-2.496495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:20:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024101 -0.035707 0.005158 2 6 0 1.467324 0.000201 0.074692 3 6 0 -0.669405 1.311861 -0.049017 4 1 0 -0.330778 -0.634875 -0.881603 5 1 0 -0.430845 -0.600920 0.871024 6 1 0 1.972425 0.744044 0.695554 7 1 0 2.078006 -0.699130 -0.502855 8 1 0 -0.229021 2.111811 -0.650473 9 1 0 -1.581344 1.529758 0.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493477 0.000000 3 C 1.495089 2.510253 0.000000 4 H 1.113282 2.133305 2.144213 0.000000 5 H 1.111139 2.144420 2.135912 1.755809 0.000000 6 H 2.251838 1.092657 2.802868 3.113452 2.759606 7 H 2.262092 1.093415 3.434869 2.439226 2.862084 8 H 2.254701 2.803988 1.093438 2.758271 3.116825 9 H 2.265418 3.438716 1.092405 2.861892 2.447990 6 7 8 9 6 H 0.000000 7 H 1.878852 0.000000 8 H 2.920435 3.639445 0.000000 9 H 3.644238 4.403159 1.875596 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.8511586 9.4588198 8.2231478 Leave Link 202 at Wed Mar 18 10:20:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0718272555 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:20:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:20:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:20:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9577 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.835312181331 Leave Link 401 at Wed Mar 18 10:20:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803648404881 DIIS: error= 6.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803648404881 IErMin= 1 ErrMin= 6.13D-04 ErrMax= 6.13D-04 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.80D-03 OVMax= 5.74D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803742241713 Delta-E= -0.000093836833 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803742241713 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=5.79D-04 DE=-9.38D-05 OVMax= 1.35D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803747074709 Delta-E= -0.000004832996 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803747074709 IErMin= 3 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 4.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.116D+00 0.909D+00 Coeff: -0.249D-01 0.116D+00 0.909D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.55D-04 DE=-4.83D-06 OVMax= 4.12D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803747402730 Delta-E= -0.000000328021 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803747402730 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-02-0.152D+00 0.341D+00 0.804D+00 Coeff: 0.807D-02-0.152D+00 0.341D+00 0.804D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=8.01D-05 DE=-3.28D-07 OVMax= 1.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803757481030 Delta-E= -0.000010078300 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803757481030 IErMin= 1 ErrMin= 7.39D-06 ErrMax= 7.39D-06 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=8.01D-05 DE=-1.01D-05 OVMax= 5.60D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803757486670 Delta-E= -0.000000005640 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803757486670 IErMin= 2 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D+00 0.592D+00 Coeff: 0.408D+00 0.592D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.36D-05 DE=-5.64D-09 OVMax= 2.51D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803757490813 Delta-E= -0.000000004143 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803757490813 IErMin= 3 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 9.91D-10 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-02 0.187D+00 0.820D+00 Coeff: -0.696D-02 0.187D+00 0.820D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=6.90D-06 DE=-4.14D-09 OVMax= 7.72D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803757491103 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803757491103 IErMin= 4 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 9.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.476D-01 0.302D+00 0.668D+00 Coeff: -0.172D-01 0.476D-01 0.302D+00 0.668D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=1.41D-06 DE=-2.90D-10 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803757491120 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803757491120 IErMin= 5 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02-0.361D-03 0.311D-01 0.244D+00 0.731D+00 Coeff: -0.540D-02-0.361D-03 0.311D-01 0.244D+00 0.731D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=5.38D-07 DE=-1.64D-11 OVMax= 6.66D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803757491122 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803757491122 IErMin= 6 ErrMin= 4.42D-08 ErrMax= 4.42D-08 EMaxC= 1.00D-01 BMatC= 8.52D-13 BMatP= 6.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.106D-01-0.562D-01-0.670D-01 0.229D+00 0.903D+00 Coeff: 0.191D-02-0.106D-01-0.562D-01-0.670D-01 0.229D+00 0.903D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.60D-07 DE=-2.53D-12 OVMax= 5.33D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803757491123 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.70D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803757491123 IErMin= 7 ErrMin= 9.70D-09 ErrMax= 9.70D-09 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 8.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-03-0.244D-02-0.144D-01-0.269D-01 0.151D-01 0.232D+00 Coeff-Com: 0.796D+00 Coeff: 0.659D-03-0.244D-02-0.144D-01-0.269D-01 0.151D-01 0.232D+00 Coeff: 0.796D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=2.71D-08 DE=-1.99D-13 OVMax= 4.93D-08 SCF Done: E(UB+HF-LYP) = -117.803757491 A.U. after 11 cycles Convg = 0.1851D-08 -V/T = 2.0086 S**2 = 0.9546 KE= 1.168011713565D+02 PE=-4.102734375167D+02 EE= 1.065966814135D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9546, after 0.0480 Leave Link 502 at Wed Mar 18 10:20:56 2009, MaxMem= 157286400 cpu: 16.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:20:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:21:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:21:06 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.74627321D-02-1.08969976D-01-3.19737877D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912280 0.000061058 -0.001398161 2 6 0.000622725 -0.000176177 -0.000662510 3 6 0.000495980 0.000291668 0.000189695 4 1 0.000209170 0.000079742 0.000696551 5 1 -0.000416072 -0.000105611 0.000330002 6 1 -0.000106306 -0.000085323 0.000312314 7 1 -0.000187363 0.000771346 0.000380178 8 1 0.000081122 -0.000725147 -0.000137414 9 1 0.000213025 -0.000111555 0.000289345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398161 RMS 0.000487916 Leave Link 716 at Wed Mar 18 10:21:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001413740 RMS 0.000461023 Search for a local minimum. Step number 27 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 16 15 17 18 20 19 22 21 23 24 25 26 27 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.00992134 RMS(Int)= 0.00014998 Iteration 2 RMS(Cart)= 0.00012733 RMS(Int)= 0.00009017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82226 0.00034 0.00015 0.00000 0.00015 2.82241 R2 2.82531 -0.00085 0.00086 0.00000 0.00086 2.82617 R3 2.10380 -0.00066 -0.00002 0.00000 -0.00002 2.10378 R4 2.09975 0.00046 -0.00077 0.00000 -0.00077 2.09898 R5 2.06482 0.00007 -0.00006 0.00000 -0.00006 2.06476 R6 2.06626 -0.00080 0.00061 0.00000 0.00061 2.06687 R7 2.06630 -0.00042 0.00038 0.00000 0.00038 2.06668 R8 2.06435 -0.00005 0.00015 0.00000 0.00015 2.06450 A1 1.99439 -0.00141 -0.00054 0.00000 -0.00054 1.99385 A2 1.90193 0.00049 -0.00069 0.00000 -0.00069 1.90124 A3 1.91932 0.00048 0.00007 0.00000 0.00007 1.91939 A4 1.91488 0.00057 -0.00101 0.00000 -0.00101 1.91387 A5 1.90575 0.00024 0.00027 0.00000 0.00027 1.90602 A6 1.81944 -0.00025 0.00214 0.00000 0.00214 1.82158 A7 2.09955 -0.00042 0.00004 0.00000 -0.00018 2.09937 A8 2.11504 0.00053 -0.00036 0.00000 -0.00057 2.11447 A9 2.06844 -0.00011 0.00020 0.00000 -0.00002 2.06842 A10 2.10076 -0.00061 0.00052 0.00000 0.00032 2.10108 A11 2.11941 0.00009 0.00094 0.00000 0.00074 2.12014 A12 2.06298 0.00052 -0.00136 0.00000 -0.00156 2.06142 D1 0.70235 0.00003 0.00281 0.00000 0.00282 0.70517 D2 -2.42011 -0.00003 0.03067 0.00000 0.03067 -2.38944 D3 2.85110 0.00014 0.00059 0.00000 0.00059 2.85169 D4 -0.27136 0.00009 0.02845 0.00000 0.02845 -0.24291 D5 -1.44781 0.00036 0.00280 0.00000 0.00280 -1.44502 D6 1.71291 0.00031 0.03066 0.00000 0.03065 1.74357 D7 0.69929 0.00025 0.00017 0.00000 0.00017 0.69946 D8 -2.43302 0.00027 0.02687 0.00000 0.02687 -2.40615 D9 -1.44244 0.00019 0.00223 0.00000 0.00223 -1.44021 D10 1.70843 0.00021 0.02894 0.00000 0.02894 1.73737 D11 2.85677 0.00005 0.00008 0.00000 0.00008 2.85685 D12 -0.27554 0.00007 0.02679 0.00000 0.02679 -0.24876 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.026080 0.001800 NO RMS Displacement 0.009961 0.001200 NO Predicted change in Energy=-2.324320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:21:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025851 -0.039115 0.005925 2 6 0 1.465365 -0.002572 0.081109 3 6 0 -0.670748 1.308853 -0.055298 4 1 0 -0.328182 -0.639547 -0.881459 5 1 0 -0.435720 -0.601301 0.871769 6 1 0 1.967618 0.741879 0.703496 7 1 0 2.078748 -0.685329 -0.513762 8 1 0 -0.228067 2.106971 -0.657865 9 1 0 -1.570903 1.537206 0.520117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493558 0.000000 3 C 1.495546 2.510264 0.000000 4 H 1.113271 2.132859 2.143865 0.000000 5 H 1.110734 2.144235 2.136207 1.756939 0.000000 6 H 2.251772 1.092626 2.803249 3.113056 2.758348 7 H 2.262080 1.093740 3.427343 2.435284 2.872161 8 H 2.255481 2.804277 1.093639 2.757422 3.117312 9 H 2.266356 3.432575 1.092487 2.871764 2.446531 6 7 8 9 6 H 0.000000 7 H 1.879094 0.000000 8 H 2.921953 3.624790 0.000000 9 H 3.631433 4.396422 1.874962 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.7190353 9.4628957 8.2331980 Leave Link 202 at Wed Mar 18 10:21:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0700078292 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:21:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:21:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:21:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9538 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.835684902955 Leave Link 401 at Wed Mar 18 10:21:18 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803671065231 DIIS: error= 6.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803671065231 IErMin= 1 ErrMin= 6.33D-04 ErrMax= 6.33D-04 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.75D-03 OVMax= 5.77D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803765357961 Delta-E= -0.000094292730 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803765357961 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 4.89D-06 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=5.75D-04 DE=-9.43D-05 OVMax= 1.37D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803770237496 Delta-E= -0.000004879535 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803770237496 IErMin= 3 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 4.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.119D+00 0.907D+00 Coeff: -0.253D-01 0.119D+00 0.907D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.52D-04 DE=-4.88D-06 OVMax= 4.19D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803770570258 Delta-E= -0.000000332762 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803770570258 IErMin= 4 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 5.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-02-0.153D+00 0.341D+00 0.804D+00 Coeff: 0.812D-02-0.153D+00 0.341D+00 0.804D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=8.11D-05 DE=-3.33D-07 OVMax= 1.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803780980239 Delta-E= -0.000010409981 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803780980239 IErMin= 1 ErrMin= 7.20D-06 ErrMax= 7.20D-06 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=8.11D-05 DE=-1.04D-05 OVMax= 5.56D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803780985641 Delta-E= -0.000000005402 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803780985641 IErMin= 2 ErrMin= 6.64D-06 ErrMax= 6.64D-06 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D+00 0.588D+00 Coeff: 0.412D+00 0.588D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.35D-05 DE=-5.40D-09 OVMax= 2.52D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803780989889 Delta-E= -0.000000004249 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803780989889 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.184D+00 0.822D+00 Coeff: -0.547D-02 0.184D+00 0.822D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=6.91D-06 DE=-4.25D-09 OVMax= 8.06D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803780990174 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803780990174 IErMin= 4 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 9.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.476D-01 0.313D+00 0.657D+00 Coeff: -0.178D-01 0.476D-01 0.313D+00 0.657D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=1.52D-06 DE=-2.85D-10 OVMax= 2.14D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803780990193 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803780990193 IErMin= 5 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02-0.621D-03 0.328D-01 0.238D+00 0.736D+00 Coeff: -0.575D-02-0.621D-03 0.328D-01 0.238D+00 0.736D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=5.30D-07 DE=-1.82D-11 OVMax= 6.68D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803780990195 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803780990195 IErMin= 6 ErrMin= 4.64D-08 ErrMax= 4.64D-08 EMaxC= 1.00D-01 BMatC= 8.79D-13 BMatP= 6.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.106D-01-0.582D-01-0.695D-01 0.221D+00 0.916D+00 Coeff: 0.199D-02-0.106D-01-0.582D-01-0.695D-01 0.221D+00 0.916D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.76D-07 DE=-2.10D-12 OVMax= 5.87D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803780990195 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.36D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803780990195 IErMin= 7 ErrMin= 8.36D-09 ErrMax= 8.36D-09 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 8.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.253D-02-0.155D-01-0.278D-01 0.152D-01 0.244D+00 Coeff-Com: 0.786D+00 Coeff: 0.705D-03-0.253D-02-0.155D-01-0.278D-01 0.152D-01 0.244D+00 Coeff: 0.786D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.96D-09 MaxDP=3.05D-08 DE=-6.25D-13 OVMax= 5.67D-08 SCF Done: E(UB+HF-LYP) = -117.803780990 A.U. after 11 cycles Convg = 0.1956D-08 -V/T = 2.0086 S**2 = 0.9505 KE= 1.168000819364D+02 PE=-4.102685224663D+02 EE= 1.065946517105D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9505, after 0.0474 Leave Link 502 at Wed Mar 18 10:21:36 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:21:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:21:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:21:45 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.39044253D-02-1.02863159D-01-3.25050273D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149081 0.000008988 -0.001706689 2 6 0.000713734 -0.000050122 -0.000960437 3 6 0.000776194 0.000441234 0.000373035 4 1 0.000211962 0.000050186 0.000876771 5 1 -0.000521363 -0.000147252 0.000347102 6 1 -0.000079548 -0.000128202 0.000424285 7 1 -0.000222464 0.000898887 0.000552441 8 1 0.000049868 -0.000902793 -0.000208137 9 1 0.000220698 -0.000170926 0.000301630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706689 RMS 0.000615519 Leave Link 716 at Wed Mar 18 10:21:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001830388 RMS 0.000577131 Search for a local minimum. Step number 28 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 16 15 17 18 20 19 22 21 23 24 25 26 27 28 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01000071 RMS(Int)= 0.00015058 Iteration 2 RMS(Cart)= 0.00012726 RMS(Int)= 0.00009007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82241 0.00043 0.00015 0.00000 0.00015 2.82257 R2 2.82617 -0.00104 0.00086 0.00000 0.00086 2.82704 R3 2.10378 -0.00078 -0.00002 0.00000 -0.00002 2.10376 R4 2.09898 0.00054 -0.00077 0.00000 -0.00077 2.09822 R5 2.06476 0.00012 -0.00006 0.00000 -0.00006 2.06471 R6 2.06687 -0.00099 0.00061 0.00000 0.00061 2.06748 R7 2.06668 -0.00052 0.00038 0.00000 0.00038 2.06706 R8 2.06450 -0.00006 0.00015 0.00000 0.00015 2.06466 A1 1.99385 -0.00183 -0.00054 0.00000 -0.00054 1.99330 A2 1.90124 0.00064 -0.00069 0.00000 -0.00069 1.90055 A3 1.91939 0.00062 0.00007 0.00000 0.00007 1.91946 A4 1.91387 0.00074 -0.00101 0.00000 -0.00101 1.91286 A5 1.90602 0.00033 0.00027 0.00000 0.00027 1.90630 A6 1.82158 -0.00036 0.00214 0.00000 0.00214 1.82372 A7 2.09937 -0.00046 -0.00018 0.00000 -0.00040 2.09897 A8 2.11447 0.00064 -0.00057 0.00000 -0.00079 2.11368 A9 2.06842 -0.00017 -0.00002 0.00000 -0.00024 2.06818 A10 2.10108 -0.00071 0.00032 0.00000 0.00012 2.10120 A11 2.12014 0.00008 0.00074 0.00000 0.00054 2.12068 A12 2.06142 0.00064 -0.00156 0.00000 -0.00176 2.05966 D1 0.70517 0.00005 0.00282 0.00000 0.00282 0.70799 D2 -2.38944 -0.00009 0.03067 0.00000 0.03067 -2.35877 D3 2.85169 0.00022 0.00059 0.00000 0.00060 2.85229 D4 -0.24291 0.00007 0.02845 0.00000 0.02845 -0.21446 D5 -1.44502 0.00047 0.00280 0.00000 0.00280 -1.44221 D6 1.74357 0.00033 0.03065 0.00000 0.03065 1.77422 D7 0.69946 0.00035 0.00017 0.00000 0.00017 0.69963 D8 -2.40615 0.00030 0.02687 0.00000 0.02687 -2.37928 D9 -1.44021 0.00025 0.00223 0.00000 0.00224 -1.43797 D10 1.73737 0.00020 0.02894 0.00000 0.02893 1.76631 D11 2.85685 0.00010 0.00008 0.00000 0.00009 2.85694 D12 -0.24876 0.00005 0.02679 0.00000 0.02678 -0.22197 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.026876 0.001800 NO RMS Displacement 0.010041 0.001200 NO Predicted change in Energy=-2.203219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:21:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027629 -0.042576 0.006692 2 6 0 1.463364 -0.005396 0.087410 3 6 0 -0.672082 1.305778 -0.061474 4 1 0 -0.325677 -0.644236 -0.881295 5 1 0 -0.440560 -0.601767 0.872501 6 1 0 1.962599 0.739725 0.711367 7 1 0 2.079293 -0.671107 -0.524505 8 1 0 -0.226979 2.101946 -0.665200 9 1 0 -1.560068 1.544678 0.528537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493638 0.000000 3 C 1.496004 2.510273 0.000000 4 H 1.113260 2.132410 2.143515 0.000000 5 H 1.110329 2.144051 2.136502 1.758068 0.000000 6 H 2.251570 1.092595 2.803434 3.112576 2.756944 7 H 2.261933 1.094066 3.419435 2.431440 2.882030 8 H 2.256138 2.804384 1.093839 2.756438 3.117725 9 H 2.267172 3.426144 1.092569 2.881439 2.445166 6 7 8 9 6 H 0.000000 7 H 1.879213 0.000000 8 H 2.923155 3.609502 0.000000 9 H 3.618088 4.389026 1.874215 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.5844236 9.4676551 8.2437632 Leave Link 202 at Wed Mar 18 10:21:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0690482009 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:21:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:21:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:21:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9497 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.836054098098 Leave Link 401 at Wed Mar 18 10:21:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803692407639 DIIS: error= 6.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803692407639 IErMin= 1 ErrMin= 6.30D-04 ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=3.70D-03 OVMax= 5.78D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803787154369 Delta-E= -0.000094746730 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803787154369 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=5.70D-04 DE=-9.47D-05 OVMax= 1.38D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803792077758 Delta-E= -0.000004923389 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803792077758 IErMin= 3 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.121D+00 0.904D+00 Coeff: -0.255D-01 0.121D+00 0.904D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.48D-04 DE=-4.92D-06 OVMax= 4.26D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803792414974 Delta-E= -0.000000337216 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803792414974 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 6.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.818D-02-0.154D+00 0.342D+00 0.805D+00 Coeff: 0.818D-02-0.154D+00 0.342D+00 0.805D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=8.25D-05 DE=-3.37D-07 OVMax= 1.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803803195419 Delta-E= -0.000010780445 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803803195419 IErMin= 1 ErrMin= 6.97D-06 ErrMax= 6.97D-06 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=8.25D-05 DE=-1.08D-05 OVMax= 5.57D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803803200617 Delta-E= -0.000000005198 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803803200617 IErMin= 2 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D+00 0.584D+00 Coeff: 0.416D+00 0.584D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.33D-05 DE=-5.20D-09 OVMax= 2.52D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803803204972 Delta-E= -0.000000004355 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803803204972 IErMin= 3 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.182D+00 0.823D+00 Coeff: -0.411D-02 0.182D+00 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=6.93D-06 DE=-4.35D-09 OVMax= 8.49D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803803205255 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803803205255 IErMin= 4 ErrMin= 3.63D-07 ErrMax= 3.63D-07 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.473D-01 0.322D+00 0.649D+00 Coeff: -0.185D-01 0.473D-01 0.322D+00 0.649D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.65D-06 DE=-2.83D-10 OVMax= 2.37D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803803205275 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803803205275 IErMin= 5 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 7.35D-12 BMatP= 7.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02-0.114D-02 0.333D-01 0.231D+00 0.743D+00 Coeff: -0.610D-02-0.114D-02 0.333D-01 0.231D+00 0.743D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=5.23D-07 DE=-2.06D-11 OVMax= 7.42D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803803205278 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803803205278 IErMin= 6 ErrMin= 4.93D-08 ErrMax= 4.93D-08 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 7.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.106D-01-0.603D-01-0.720D-01 0.218D+00 0.923D+00 Coeff: 0.209D-02-0.106D-01-0.603D-01-0.720D-01 0.218D+00 0.923D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.93D-07 DE=-2.84D-12 OVMax= 6.51D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803803205279 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.52D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803803205279 IErMin= 7 ErrMin= 9.52D-09 ErrMax= 9.52D-09 EMaxC= 1.00D-01 BMatC= 4.14D-14 BMatP= 9.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-03-0.268D-02-0.169D-01-0.292D-01 0.176D-01 0.259D+00 Coeff-Com: 0.771D+00 Coeff: 0.769D-03-0.268D-02-0.169D-01-0.292D-01 0.176D-01 0.259D+00 Coeff: 0.771D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.09D-09 MaxDP=3.43D-08 DE=-3.98D-13 OVMax= 6.76D-08 SCF Done: E(UB+HF-LYP) = -117.803803205 A.U. after 11 cycles Convg = 0.2095D-08 -V/T = 2.0086 S**2 = 0.9463 KE= 1.167991083151D+02 PE=-4.102652545277D+02 EE= 1.065932948065D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9463, after 0.0467 Leave Link 502 at Wed Mar 18 10:22:14 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:22:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:22:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:22:23 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.02998690D-02-9.65878575D-02-3.28505316D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001404122 -0.000082614 -0.002016849 2 6 0.000794925 0.000105217 -0.001259286 3 6 0.001078393 0.000591658 0.000552951 4 1 0.000211696 0.000022330 0.001058884 5 1 -0.000625440 -0.000188435 0.000363174 6 1 -0.000042227 -0.000166196 0.000543574 7 1 -0.000250435 0.001014268 0.000722612 8 1 0.000016330 -0.001070082 -0.000286831 9 1 0.000220882 -0.000226146 0.000321772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016849 RMS 0.000750020 Leave Link 716 at Wed Mar 18 10:22:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002279431 RMS 0.000697918 Search for a local minimum. Step number 29 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 13 16 15 17 18 20 19 22 21 23 24 25 26 27 28 29 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01008198 RMS(Int)= 0.00015126 Iteration 2 RMS(Cart)= 0.00012745 RMS(Int)= 0.00009004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82257 0.00053 0.00015 0.00000 0.00015 2.82272 R2 2.82704 -0.00123 0.00086 0.00000 0.00086 2.82790 R3 2.10376 -0.00091 -0.00002 0.00000 -0.00002 2.10374 R4 2.09822 0.00061 -0.00077 0.00000 -0.00077 2.09745 R5 2.06471 0.00018 -0.00006 0.00000 -0.00006 2.06465 R6 2.06748 -0.00116 0.00061 0.00000 0.00061 2.06810 R7 2.06706 -0.00061 0.00038 0.00000 0.00038 2.06744 R8 2.06466 -0.00005 0.00015 0.00000 0.00015 2.06481 A1 1.99330 -0.00228 -0.00054 0.00000 -0.00055 1.99276 A2 1.90055 0.00081 -0.00069 0.00000 -0.00069 1.89986 A3 1.91946 0.00077 0.00007 0.00000 0.00007 1.91953 A4 1.91286 0.00091 -0.00101 0.00000 -0.00101 1.91185 A5 1.90630 0.00042 0.00027 0.00000 0.00027 1.90657 A6 1.82372 -0.00047 0.00214 0.00000 0.00214 1.82586 A7 2.09897 -0.00050 -0.00040 0.00000 -0.00062 2.09835 A8 2.11368 0.00076 -0.00079 0.00000 -0.00101 2.11267 A9 2.06818 -0.00024 -0.00024 0.00000 -0.00046 2.06773 A10 2.10120 -0.00080 0.00012 0.00000 -0.00007 2.10113 A11 2.12068 0.00006 0.00054 0.00000 0.00034 2.12103 A12 2.05966 0.00075 -0.00176 0.00000 -0.00196 2.05771 D1 0.70799 0.00008 0.00282 0.00000 0.00283 0.71081 D2 -2.35877 -0.00014 0.03067 0.00000 0.03066 -2.32811 D3 2.85229 0.00029 0.00060 0.00000 0.00061 2.85290 D4 -0.21446 0.00006 0.02845 0.00000 0.02844 -0.18602 D5 -1.44221 0.00059 0.00280 0.00000 0.00281 -1.43940 D6 1.77422 0.00036 0.03065 0.00000 0.03064 1.80486 D7 0.69963 0.00045 0.00017 0.00000 0.00018 0.69981 D8 -2.37928 0.00033 0.02687 0.00000 0.02687 -2.35241 D9 -1.43797 0.00031 0.00224 0.00000 0.00224 -1.43573 D10 1.76631 0.00020 0.02894 0.00000 0.02893 1.79523 D11 2.85694 0.00015 0.00009 0.00000 0.00009 2.85703 D12 -0.22197 0.00004 0.02679 0.00000 0.02678 -0.19519 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.027667 0.001800 NO RMS Displacement 0.010123 0.001200 NO Predicted change in Energy=-2.115642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:22:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029433 -0.046088 0.007459 2 6 0 1.461322 -0.008270 0.093592 3 6 0 -0.673406 1.302640 -0.067545 4 1 0 -0.323264 -0.648939 -0.881112 5 1 0 -0.445363 -0.602318 0.873220 6 1 0 1.957370 0.737580 0.719165 7 1 0 2.079633 -0.656466 -0.535077 8 1 0 -0.225760 2.096739 -0.672477 9 1 0 -1.548838 1.552168 0.536807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493719 0.000000 3 C 1.496461 2.510281 0.000000 4 H 1.113249 2.131959 2.143163 0.000000 5 H 1.109924 2.143866 2.136798 1.759194 0.000000 6 H 2.251232 1.092564 2.803425 3.112011 2.755392 7 H 2.261650 1.094391 3.411144 2.427696 2.891684 8 H 2.256671 2.804312 1.094040 2.755319 3.118062 9 H 2.267868 3.419424 1.092650 2.890916 2.443898 6 7 8 9 6 H 0.000000 7 H 1.879211 0.000000 8 H 2.924044 3.593584 0.000000 9 H 3.604206 4.380958 1.873355 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.4475200 9.4731057 8.2548314 Leave Link 202 at Wed Mar 18 10:22:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0689498883 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:22:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:22:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:22:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9454 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.836415298597 Leave Link 401 at Wed Mar 18 10:22:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803712819818 DIIS: error= 6.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803712819818 IErMin= 1 ErrMin= 6.28D-04 ErrMax= 6.28D-04 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=3.71D-03 OVMax= 5.80D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803808017424 Delta-E= -0.000095197606 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803808017424 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=5.70D-04 DE=-9.52D-05 OVMax= 1.40D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803812981711 Delta-E= -0.000004964287 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803812981711 IErMin= 3 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 4.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-01 0.123D+00 0.902D+00 Coeff: -0.258D-01 0.123D+00 0.902D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.44D-04 DE=-4.96D-06 OVMax= 4.33D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803813323078 Delta-E= -0.000000341367 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803813323078 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-02-0.156D+00 0.343D+00 0.805D+00 Coeff: 0.825D-02-0.156D+00 0.343D+00 0.805D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=8.38D-05 DE=-3.41D-07 OVMax= 1.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803824461791 Delta-E= -0.000011138712 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803824461791 IErMin= 1 ErrMin= 6.72D-06 ErrMax= 6.72D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=8.38D-05 DE=-1.11D-05 OVMax= 5.63D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803824466828 Delta-E= -0.000000005037 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803824466828 IErMin= 1 ErrMin= 6.72D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D+00 0.580D+00 Coeff: 0.420D+00 0.580D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.31D-05 DE=-5.04D-09 OVMax= 2.53D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803824471290 Delta-E= -0.000000004462 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803824471290 IErMin= 3 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.180D+00 0.823D+00 Coeff: -0.287D-02 0.180D+00 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=6.98D-06 DE=-4.46D-09 OVMax= 8.99D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803824471573 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803824471573 IErMin= 4 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.467D-01 0.330D+00 0.643D+00 Coeff: -0.193D-01 0.467D-01 0.330D+00 0.643D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=1.78D-06 DE=-2.83D-10 OVMax= 2.63D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803824471596 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803824471596 IErMin= 5 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02-0.180D-02 0.330D-01 0.224D+00 0.751D+00 Coeff: -0.647D-02-0.180D-02 0.330D-01 0.224D+00 0.751D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=5.18D-07 DE=-2.31D-11 OVMax= 8.33D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803824471599 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803824471599 IErMin= 6 ErrMin= 5.27D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 7.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.107D-01-0.622D-01-0.742D-01 0.219D+00 0.926D+00 Coeff: 0.221D-02-0.107D-01-0.622D-01-0.742D-01 0.219D+00 0.926D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.12D-07 DE=-3.01D-12 OVMax= 7.23D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803824471600 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803824471600 IErMin= 7 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 5.14D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-03-0.288D-02-0.187D-01-0.309D-01 0.221D-01 0.278D+00 Coeff-Com: 0.751D+00 Coeff: 0.851D-03-0.288D-02-0.187D-01-0.309D-01 0.221D-01 0.278D+00 Coeff: 0.751D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=3.85D-08 DE=-6.54D-13 OVMax= 8.00D-08 SCF Done: E(UB+HF-LYP) = -117.803824472 A.U. after 11 cycles Convg = 0.2266D-08 -V/T = 2.0086 S**2 = 0.9418 KE= 1.167982500945D+02 PE=-4.102636329813D+02 EE= 1.065926085269D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9418, after 0.0459 Leave Link 502 at Wed Mar 18 10:22:53 2009, MaxMem= 157286400 cpu: 16.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:22:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:22:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:23:02 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.66532169D-02-9.01464761D-02-3.29996418D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001677945 -0.000214759 -0.002328549 2 6 0.000866040 0.000292535 -0.001561955 3 6 0.001404709 0.000743774 0.000732174 4 1 0.000208322 -0.000004202 0.001242669 5 1 -0.000728594 -0.000229378 0.000378464 6 1 0.000005736 -0.000200010 0.000671170 7 1 -0.000271751 0.001117074 0.000891619 8 1 -0.000020128 -0.001227277 -0.000374303 9 1 0.000213611 -0.000277756 0.000348710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328549 RMS 0.000890987 Leave Link 716 at Wed Mar 18 10:23:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002762087 RMS 0.000823549 Search for a local minimum. Step number 30 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 13 16 15 17 18 20 19 22 21 23 24 25 26 27 28 29 30 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01016575 RMS(Int)= 0.00015202 Iteration 2 RMS(Cart)= 0.00012769 RMS(Int)= 0.00009008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82272 0.00063 0.00015 0.00000 0.00015 2.82287 R2 2.82790 -0.00141 0.00086 0.00000 0.00086 2.82876 R3 2.10374 -0.00104 -0.00002 0.00000 -0.00002 2.10372 R4 2.09745 0.00068 -0.00077 0.00000 -0.00077 2.09669 R5 2.06465 0.00025 -0.00006 0.00000 -0.00006 2.06459 R6 2.06810 -0.00133 0.00061 0.00000 0.00061 2.06871 R7 2.06744 -0.00069 0.00038 0.00000 0.00038 2.06781 R8 2.06481 -0.00004 0.00015 0.00000 0.00015 2.06496 A1 1.99276 -0.00276 -0.00055 0.00000 -0.00055 1.99221 A2 1.89986 0.00099 -0.00069 0.00000 -0.00070 1.89916 A3 1.91953 0.00093 0.00007 0.00000 0.00007 1.91960 A4 1.91185 0.00109 -0.00101 0.00000 -0.00102 1.91083 A5 1.90657 0.00053 0.00027 0.00000 0.00027 1.90685 A6 1.82586 -0.00059 0.00214 0.00000 0.00214 1.82800 A7 2.09835 -0.00052 -0.00062 0.00000 -0.00084 2.09751 A8 2.11267 0.00087 -0.00101 0.00000 -0.00123 2.11144 A9 2.06773 -0.00032 -0.00046 0.00000 -0.00068 2.06705 A10 2.10113 -0.00089 -0.00007 0.00000 -0.00027 2.10086 A11 2.12103 0.00004 0.00034 0.00000 0.00015 2.12117 A12 2.05771 0.00086 -0.00196 0.00000 -0.00215 2.05555 D1 0.71081 0.00012 0.00283 0.00000 0.00283 0.71365 D2 -2.32811 -0.00019 0.03066 0.00000 0.03066 -2.29745 D3 2.85290 0.00036 0.00061 0.00000 0.00061 2.85351 D4 -0.18602 0.00005 0.02844 0.00000 0.02843 -0.15759 D5 -1.43940 0.00071 0.00281 0.00000 0.00282 -1.43658 D6 1.80486 0.00039 0.03065 0.00000 0.03064 1.83550 D7 0.69981 0.00055 0.00018 0.00000 0.00019 0.70000 D8 -2.35241 0.00037 0.02687 0.00000 0.02687 -2.32554 D9 -1.43573 0.00038 0.00224 0.00000 0.00225 -1.43349 D10 1.79523 0.00020 0.02893 0.00000 0.02892 1.82416 D11 2.85703 0.00020 0.00009 0.00000 0.00010 2.85712 D12 -0.19519 0.00002 0.02678 0.00000 0.02678 -0.16842 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.028452 0.001800 NO RMS Displacement 0.010208 0.001200 NO Predicted change in Energy=-2.043920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:23:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031261 -0.049649 0.008225 2 6 0 1.459242 -0.011191 0.099654 3 6 0 -0.674723 1.299439 -0.073510 4 1 0 -0.320941 -0.653655 -0.880911 5 1 0 -0.450127 -0.602951 0.873928 6 1 0 1.951933 0.735444 0.726887 7 1 0 2.079760 -0.641410 -0.545470 8 1 0 -0.224412 2.091351 -0.679693 9 1 0 -1.537211 1.559668 0.544923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493800 0.000000 3 C 1.496918 2.510288 0.000000 4 H 1.113238 2.131507 2.142809 0.000000 5 H 1.109519 2.143681 2.137094 1.760318 0.000000 6 H 2.250756 1.092533 2.803221 3.111361 2.753690 7 H 2.261232 1.094716 3.402472 2.424054 2.901120 8 H 2.257082 2.804060 1.094240 2.754062 3.118325 9 H 2.268443 3.412418 1.092732 2.900192 2.442728 6 7 8 9 6 H 0.000000 7 H 1.879085 0.000000 8 H 2.924624 3.577039 0.000000 9 H 3.589788 4.372205 1.872381 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.3085243 9.4792554 8.2663905 Leave Link 202 at Wed Mar 18 10:23:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0697154372 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:23:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:23:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:23:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9410 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.836765227905 Leave Link 401 at Wed Mar 18 10:23:15 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803732484610 DIIS: error= 6.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803732484610 IErMin= 1 ErrMin= 6.26D-04 ErrMax= 6.26D-04 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=3.79D-03 OVMax= 5.81D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803828129452 Delta-E= -0.000095644841 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803828129452 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 4.98D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.111D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=5.76D-04 DE=-9.56D-05 OVMax= 1.41D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803833131534 Delta-E= -0.000005002083 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803833131534 IErMin= 3 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 4.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01 0.125D+00 0.901D+00 Coeff: -0.260D-01 0.125D+00 0.901D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.40D-04 DE=-5.00D-06 OVMax= 4.39D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803833476737 Delta-E= -0.000000345203 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803833476737 IErMin= 4 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 6.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-02-0.157D+00 0.344D+00 0.804D+00 Coeff: 0.833D-02-0.157D+00 0.344D+00 0.804D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=8.49D-05 DE=-3.45D-07 OVMax= 1.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803844937113 Delta-E= -0.000011460376 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803844937113 IErMin= 1 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=8.49D-05 DE=-1.15D-05 OVMax= 5.74D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803844942030 Delta-E= -0.000000004917 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803844942030 IErMin= 1 ErrMin= 6.44D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D+00 0.577D+00 Coeff: 0.423D+00 0.577D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.29D-05 DE=-4.92D-09 OVMax= 2.55D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803844946605 Delta-E= -0.000000004575 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803844946605 IErMin= 3 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 9.84D-10 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.179D+00 0.823D+00 Coeff: -0.159D-02 0.179D+00 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=7.04D-06 DE=-4.57D-09 OVMax= 9.57D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803844946891 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803844946891 IErMin= 4 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 9.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.458D-01 0.335D+00 0.639D+00 Coeff: -0.202D-01 0.458D-01 0.335D+00 0.639D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=1.91D-06 DE=-2.87D-10 OVMax= 2.90D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803844946917 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803844946917 IErMin= 5 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 8.28D-12 BMatP= 8.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02-0.245D-02 0.327D-01 0.218D+00 0.758D+00 Coeff: -0.686D-02-0.245D-02 0.327D-01 0.218D+00 0.758D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=5.16D-07 DE=-2.58D-11 OVMax= 9.37D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803844946921 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803844946921 IErMin= 6 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 8.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.108D-01-0.639D-01-0.761D-01 0.223D+00 0.926D+00 Coeff: 0.233D-02-0.108D-01-0.639D-01-0.761D-01 0.223D+00 0.926D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=3.29D-07 DE=-3.47D-12 OVMax= 7.97D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803844946921 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803844946921 IErMin= 7 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 6.50D-14 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-03-0.312D-02-0.207D-01-0.331D-01 0.279D-01 0.299D+00 Coeff-Com: 0.729D+00 Coeff: 0.948D-03-0.312D-02-0.207D-01-0.331D-01 0.279D-01 0.299D+00 Coeff: 0.729D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=4.32D-08 DE=-3.13D-13 OVMax= 9.33D-08 SCF Done: E(UB+HF-LYP) = -117.803844947 A.U. after 11 cycles Convg = 0.2468D-08 -V/T = 2.0086 S**2 = 0.9372 KE= 1.167975067775D+02 PE=-4.102636593278D+02 EE= 1.065925921662D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9372, after 0.0451 Leave Link 502 at Wed Mar 18 10:23:33 2009, MaxMem= 157286400 cpu: 17.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:23:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:23:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:23:44 2009, MaxMem= 157286400 cpu: 5.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.29690033D-02-8.35422178D-02-3.29425925D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971033 -0.000388365 -0.002641696 2 6 0.000926673 0.000514711 -0.001871152 3 6 0.001757469 0.000898354 0.000913272 4 1 0.000201786 -0.000029793 0.001427901 5 1 -0.000831121 -0.000270316 0.000393214 6 1 0.000064450 -0.000230374 0.000808052 7 1 -0.000286715 0.001206658 0.001060226 8 1 -0.000060151 -0.001374625 -0.000471331 9 1 0.000198643 -0.000326252 0.000381516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641696 RMS 0.001039004 Leave Link 716 at Wed Mar 18 10:23:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003279393 RMS 0.000954403 Search for a local minimum. Step number 31 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 16 18 20 19 22 21 23 24 25 26 27 28 29 30 31 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01025195 RMS(Int)= 0.00015287 Iteration 2 RMS(Cart)= 0.00012799 RMS(Int)= 0.00009018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82287 0.00074 0.00015 0.00000 0.00015 2.82303 R2 2.82876 -0.00158 0.00086 0.00000 0.00086 2.82963 R3 2.10372 -0.00118 -0.00002 0.00000 -0.00002 2.10370 R4 2.09669 0.00076 -0.00077 0.00000 -0.00077 2.09592 R5 2.06459 0.00034 -0.00006 0.00000 -0.00006 2.06453 R6 2.06871 -0.00148 0.00061 0.00000 0.00061 2.06933 R7 2.06781 -0.00076 0.00038 0.00000 0.00038 2.06819 R8 2.06496 -0.00002 0.00015 0.00000 0.00015 2.06512 A1 1.99221 -0.00328 -0.00055 0.00000 -0.00055 1.99166 A2 1.89916 0.00119 -0.00070 0.00000 -0.00070 1.89846 A3 1.91960 0.00110 0.00007 0.00000 0.00007 1.91967 A4 1.91083 0.00127 -0.00102 0.00000 -0.00102 1.90981 A5 1.90685 0.00065 0.00027 0.00000 0.00027 1.90712 A6 1.82800 -0.00070 0.00214 0.00000 0.00214 1.83014 A7 2.09751 -0.00054 -0.00084 0.00000 -0.00105 2.09646 A8 2.11144 0.00099 -0.00123 0.00000 -0.00145 2.10999 A9 2.06705 -0.00040 -0.00068 0.00000 -0.00090 2.06615 A10 2.10086 -0.00096 -0.00027 0.00000 -0.00046 2.10040 A11 2.12117 0.00001 0.00015 0.00000 -0.00005 2.12113 A12 2.05555 0.00097 -0.00215 0.00000 -0.00235 2.05320 D1 0.71365 0.00016 0.00284 0.00000 0.00284 0.71649 D2 -2.29745 -0.00025 0.03066 0.00000 0.03065 -2.26681 D3 2.85351 0.00043 0.00061 0.00000 0.00062 2.85414 D4 -0.15759 0.00003 0.02844 0.00000 0.02843 -0.12916 D5 -1.43658 0.00083 0.00282 0.00000 0.00283 -1.43376 D6 1.83550 0.00043 0.03064 0.00000 0.03063 1.86613 D7 0.70000 0.00066 0.00019 0.00000 0.00019 0.70019 D8 -2.32554 0.00040 0.02687 0.00000 0.02686 -2.29868 D9 -1.43349 0.00046 0.00225 0.00000 0.00225 -1.43123 D10 1.82416 0.00020 0.02893 0.00000 0.02892 1.85308 D11 2.85712 0.00025 0.00010 0.00000 0.00010 2.85723 D12 -0.16842 -0.00001 0.02678 0.00000 0.02677 -0.14165 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.029230 0.001800 NO RMS Displacement 0.010295 0.001200 NO Predicted change in Energy=-1.970127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:23:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033113 -0.053258 0.008989 2 6 0 1.457129 -0.014160 0.105595 3 6 0 -0.676032 1.296179 -0.079370 4 1 0 -0.318708 -0.658381 -0.880694 5 1 0 -0.454848 -0.603666 0.874625 6 1 0 1.946289 0.733317 0.734532 7 1 0 2.079667 -0.625943 -0.555679 8 1 0 -0.222937 2.085784 -0.686847 9 1 0 -1.525187 1.567173 0.552881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493881 0.000000 3 C 1.497375 2.510293 0.000000 4 H 1.113227 2.131052 2.142453 0.000000 5 H 1.109114 2.143497 2.137391 1.761440 0.000000 6 H 2.250143 1.092502 2.802823 3.110626 2.751838 7 H 2.260676 1.095041 3.393420 2.420515 2.910332 8 H 2.257371 2.803631 1.094441 2.752670 3.118513 9 H 2.268898 3.405126 1.092814 2.909264 2.441656 6 7 8 9 6 H 0.000000 7 H 1.878834 0.000000 8 H 2.924898 3.559867 0.000000 9 H 3.574837 4.362755 1.871294 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.1676390 9.4861122 8.2784285 Leave Link 202 at Wed Mar 18 10:23:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0713484126 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:23:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:23:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:23:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9363 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.837098640906 Leave Link 401 at Wed Mar 18 10:23:53 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803751371678 DIIS: error= 6.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803751371678 IErMin= 1 ErrMin= 6.24D-04 ErrMax= 6.24D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=3.86D-03 OVMax= 5.82D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803847460263 Delta-E= -0.000096088585 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803847460263 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.111D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=5.87D-04 DE=-9.61D-05 OVMax= 1.42D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803852497004 Delta-E= -0.000005036741 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803852497004 IErMin= 3 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-01 0.127D+00 0.899D+00 Coeff: -0.262D-01 0.127D+00 0.899D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.36D-04 DE=-5.04D-06 OVMax= 4.45D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803852845717 Delta-E= -0.000000348713 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803852845717 IErMin= 4 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 6.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-02-0.158D+00 0.346D+00 0.804D+00 Coeff: 0.842D-02-0.158D+00 0.346D+00 0.804D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=8.59D-05 DE=-3.49D-07 OVMax= 1.80D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803864600304 Delta-E= -0.000011754587 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803864600304 IErMin= 1 ErrMin= 6.14D-06 ErrMax= 6.14D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=8.59D-05 DE=-1.18D-05 OVMax= 5.91D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803864605133 Delta-E= -0.000000004829 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803864605133 IErMin= 1 ErrMin= 6.14D-06 ErrMax= 6.72D-06 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D+00 0.573D+00 Coeff: 0.427D+00 0.573D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.27D-05 DE=-4.83D-09 OVMax= 2.57D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803864609834 Delta-E= -0.000000004701 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803864609834 IErMin= 3 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.178D+00 0.822D+00 Coeff: -0.141D-03 0.178D+00 0.822D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=7.11D-06 DE=-4.70D-09 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803864610125 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803864610125 IErMin= 4 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 9.83D-11 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.447D-01 0.339D+00 0.637D+00 Coeff: -0.211D-01 0.447D-01 0.339D+00 0.637D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=2.04D-06 DE=-2.91D-10 OVMax= 3.19D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803864610154 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803864610154 IErMin= 5 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 8.81D-12 BMatP= 9.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-02-0.296D-02 0.332D-01 0.214D+00 0.763D+00 Coeff: -0.729D-02-0.296D-02 0.332D-01 0.214D+00 0.763D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=5.16D-07 DE=-2.89D-11 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803864610157 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803864610157 IErMin= 6 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 8.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.108D-01-0.653D-01-0.779D-01 0.227D+00 0.924D+00 Coeff: 0.243D-02-0.108D-01-0.653D-01-0.779D-01 0.227D+00 0.924D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=3.44D-07 DE=-3.27D-12 OVMax= 8.72D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803864610158 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803864610158 IErMin= 7 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 8.26D-14 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.335D-02-0.227D-01-0.355D-01 0.339D-01 0.319D+00 Coeff-Com: 0.708D+00 Coeff: 0.105D-02-0.335D-02-0.227D-01-0.355D-01 0.339D-01 0.319D+00 Coeff: 0.708D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=4.85D-08 DE=-9.09D-13 OVMax= 1.08D-07 SCF Done: E(UB+HF-LYP) = -117.803864610 A.U. after 11 cycles Convg = 0.2699D-08 -V/T = 2.0086 S**2 = 0.9324 KE= 1.167968777786D+02 PE=-4.102653373437D+02 EE= 1.065932465423D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9324, after 0.0443 Leave Link 502 at Wed Mar 18 10:24:12 2009, MaxMem= 157286400 cpu: 16.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:24:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:24:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:24:22 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.92521272D-02-7.67791541D-02-3.26707563D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002283811 -0.000604239 -0.002956202 2 6 0.000976167 0.000774834 -0.002189262 3 6 0.002139204 0.001056080 0.001098579 4 1 0.000192038 -0.000054837 0.001614338 5 1 -0.000933316 -0.000311488 0.000407664 6 1 0.000134049 -0.000258037 0.000955179 7 1 -0.000295359 0.001282100 0.001228909 8 1 -0.000104394 -0.001512354 -0.000578668 9 1 0.000175422 -0.000372059 0.000419463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956202 RMS 0.001195068 Leave Link 716 at Wed Mar 18 10:24:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003832190 RMS 0.001090921 Search for a local minimum. Step number 32 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 22 21 23 24 25 26 27 28 29 30 31 32 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01034052 RMS(Int)= 0.00015380 Iteration 2 RMS(Cart)= 0.00012834 RMS(Int)= 0.00009035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82303 0.00086 0.00015 0.00000 0.00015 2.82318 R2 2.82963 -0.00175 0.00086 0.00000 0.00086 2.83049 R3 2.10370 -0.00131 -0.00002 0.00000 -0.00002 2.10367 R4 2.09592 0.00083 -0.00077 0.00000 -0.00077 2.09516 R5 2.06453 0.00043 -0.00006 0.00000 -0.00006 2.06447 R6 2.06933 -0.00163 0.00061 0.00000 0.00061 2.06994 R7 2.06819 -0.00081 0.00038 0.00000 0.00038 2.06857 R8 2.06512 0.00001 0.00015 0.00000 0.00015 2.06527 A1 1.99166 -0.00383 -0.00055 0.00000 -0.00055 1.99111 A2 1.89846 0.00139 -0.00070 0.00000 -0.00070 1.89776 A3 1.91967 0.00127 0.00007 0.00000 0.00007 1.91974 A4 1.90981 0.00147 -0.00102 0.00000 -0.00102 1.90879 A5 1.90712 0.00079 0.00027 0.00000 0.00028 1.90740 A6 1.83014 -0.00083 0.00214 0.00000 0.00214 1.83228 A7 2.09646 -0.00054 -0.00105 0.00000 -0.00127 2.09519 A8 2.10999 0.00110 -0.00145 0.00000 -0.00167 2.10833 A9 2.06615 -0.00048 -0.00090 0.00000 -0.00112 2.06503 A10 2.10040 -0.00103 -0.00046 0.00000 -0.00066 2.09974 A11 2.12113 -0.00001 -0.00005 0.00000 -0.00024 2.12089 A12 2.05320 0.00107 -0.00235 0.00000 -0.00255 2.05065 D1 0.71649 0.00020 0.00284 0.00000 0.00286 0.71935 D2 -2.26681 -0.00030 0.03065 0.00000 0.03064 -2.23617 D3 2.85414 0.00050 0.00063 0.00000 0.00064 2.85478 D4 -0.12916 0.00000 0.02843 0.00000 0.02842 -0.10074 D5 -1.43376 0.00097 0.00283 0.00000 0.00284 -1.43092 D6 1.86613 0.00047 0.03063 0.00000 0.03062 1.89675 D7 0.70019 0.00077 0.00019 0.00000 0.00020 0.70040 D8 -2.29868 0.00044 0.02686 0.00000 0.02685 -2.27183 D9 -1.43123 0.00054 0.00225 0.00000 0.00226 -1.42897 D10 1.85308 0.00021 0.02892 0.00000 0.02891 1.88198 D11 2.85723 0.00030 0.00010 0.00000 0.00011 2.85734 D12 -0.14165 -0.00004 0.02677 0.00000 0.02676 -0.11489 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.030001 0.001800 NO RMS Displacement 0.010385 0.001200 NO Predicted change in Energy=-1.876317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:24:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034986 -0.056912 0.009752 2 6 0 1.454983 -0.017174 0.111413 3 6 0 -0.677333 1.292862 -0.085122 4 1 0 -0.316565 -0.663117 -0.880462 5 1 0 -0.459526 -0.604461 0.875311 6 1 0 1.940442 0.731198 0.742097 7 1 0 2.079346 -0.610067 -0.565696 8 1 0 -0.221337 2.080041 -0.693939 9 1 0 -1.512764 1.574675 0.560678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493962 0.000000 3 C 1.497832 2.510297 0.000000 4 H 1.113217 2.130596 2.142095 0.000000 5 H 1.108709 2.143313 2.137687 1.762560 0.000000 6 H 2.249392 1.092471 2.802232 3.109806 2.749832 7 H 2.259982 1.095367 3.383987 2.417081 2.919316 8 H 2.257538 2.803025 1.094641 2.751140 3.118626 9 H 2.269234 3.397550 1.092896 2.918131 2.440684 6 7 8 9 6 H 0.000000 7 H 1.878459 0.000000 8 H 2.924870 3.542071 0.000000 9 H 3.559354 4.352594 1.870091 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.0250693 9.4936843 8.2909333 Leave Link 202 at Wed Mar 18 10:24:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0738533894 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:24:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:24:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:24:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9315 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.837412090149 Leave Link 401 at Wed Mar 18 10:24:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803769242026 DIIS: error= 6.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803769242026 IErMin= 1 ErrMin= 6.23D-04 ErrMax= 6.23D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=3.93D-03 OVMax= 5.83D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803865770774 Delta-E= -0.000096528748 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803865770774 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.111D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=5.97D-04 DE=-9.65D-05 OVMax= 1.43D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803870838987 Delta-E= -0.000005068213 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803870838987 IErMin= 3 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 6.37D-07 BMatP= 5.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.129D+00 0.897D+00 Coeff: -0.263D-01 0.129D+00 0.897D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.39D-04 DE=-5.07D-06 OVMax= 4.50D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803871190873 Delta-E= -0.000000351886 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803871190873 IErMin= 4 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 6.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-02-0.160D+00 0.348D+00 0.803D+00 Coeff: 0.853D-02-0.160D+00 0.348D+00 0.803D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=8.68D-05 DE=-3.52D-07 OVMax= 1.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803883251376 Delta-E= -0.000012060503 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803883251376 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=8.68D-05 DE=-1.21D-05 OVMax= 6.13D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803883256144 Delta-E= -0.000000004768 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803883256144 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D+00 0.569D+00 Coeff: 0.431D+00 0.569D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.24D-05 DE=-4.77D-09 OVMax= 2.60D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803883260987 Delta-E= -0.000000004843 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803883260987 IErMin= 3 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02 0.178D+00 0.820D+00 Coeff: 0.156D-02 0.178D+00 0.820D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=7.18D-06 DE=-4.84D-09 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803883261285 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803883261285 IErMin= 4 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.435D-01 0.342D+00 0.637D+00 Coeff: -0.219D-01 0.435D-01 0.342D+00 0.637D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=2.17D-06 DE=-2.98D-10 OVMax= 3.48D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803883261317 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803883261317 IErMin= 5 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-02-0.327D-02 0.347D-01 0.212D+00 0.764D+00 Coeff: -0.774D-02-0.327D-02 0.347D-01 0.212D+00 0.764D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=5.32D-07 DE=-3.19D-11 OVMax= 1.17D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803883261321 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803883261321 IErMin= 6 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 9.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.108D-01-0.663D-01-0.799D-01 0.232D+00 0.923D+00 Coeff: 0.253D-02-0.108D-01-0.663D-01-0.799D-01 0.232D+00 0.923D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.56D-07 DE=-3.41D-12 OVMax= 9.46D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803883261321 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803883261321 IErMin= 7 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.354D-02-0.245D-01-0.381D-01 0.390D-01 0.337D+00 Coeff-Com: 0.689D+00 Coeff: 0.116D-02-0.354D-02-0.245D-01-0.381D-01 0.390D-01 0.337D+00 Coeff: 0.689D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=5.44D-08 DE=-7.39D-13 OVMax= 1.23D-07 SCF Done: E(UB+HF-LYP) = -117.803883261 A.U. after 11 cycles Convg = 0.2956D-08 -V/T = 2.0086 S**2 = 0.9274 KE= 1.167963624361D+02 PE=-4.102686731231D+02 EE= 1.065945740363D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9274, after 0.0434 Leave Link 502 at Wed Mar 18 10:24:52 2009, MaxMem= 157286400 cpu: 16.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:24:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:24:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:25:02 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.55078284D-02-6.98622831D-02-3.21767996D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002616635 -0.000863068 -0.003271984 2 6 0.001013581 0.001076182 -0.002518248 3 6 0.002552624 0.001217493 0.001290143 4 1 0.000179026 -0.000079737 0.001801727 5 1 -0.001035476 -0.000353151 0.000422045 6 1 0.000214705 -0.000283763 0.001113486 7 1 -0.000297406 0.001342201 0.001397789 8 1 -0.000153518 -0.001640674 -0.000697042 9 1 0.000143098 -0.000415484 0.000462085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271984 RMS 0.001360352 Leave Link 716 at Wed Mar 18 10:25:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004421114 RMS 0.001233538 Search for a local minimum. Step number 33 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01043138 RMS(Int)= 0.00015481 Iteration 2 RMS(Cart)= 0.00012874 RMS(Int)= 0.00009058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82318 0.00098 0.00015 0.00000 0.00015 2.82333 R2 2.83049 -0.00191 0.00086 0.00000 0.00086 2.83136 R3 2.10367 -0.00144 -0.00002 0.00000 -0.00002 2.10365 R4 2.09516 0.00090 -0.00077 0.00000 -0.00077 2.09439 R5 2.06447 0.00054 -0.00006 0.00000 -0.00006 2.06441 R6 2.06994 -0.00176 0.00061 0.00000 0.00061 2.07056 R7 2.06857 -0.00086 0.00038 0.00000 0.00038 2.06895 R8 2.06527 0.00006 0.00015 0.00000 0.00015 2.06543 A1 1.99111 -0.00442 -0.00055 0.00000 -0.00055 1.99056 A2 1.89776 0.00161 -0.00070 0.00000 -0.00070 1.89705 A3 1.91974 0.00145 0.00007 0.00000 0.00007 1.91981 A4 1.90879 0.00167 -0.00102 0.00000 -0.00102 1.90777 A5 1.90740 0.00093 0.00028 0.00000 0.00028 1.90767 A6 1.83228 -0.00095 0.00214 0.00000 0.00214 1.83442 A7 2.09519 -0.00053 -0.00127 0.00000 -0.00149 2.09369 A8 2.10833 0.00121 -0.00167 0.00000 -0.00188 2.10644 A9 2.06503 -0.00057 -0.00112 0.00000 -0.00135 2.06368 A10 2.09974 -0.00108 -0.00066 0.00000 -0.00085 2.09888 A11 2.12089 -0.00004 -0.00024 0.00000 -0.00044 2.12045 A12 2.05065 0.00117 -0.00255 0.00000 -0.00274 2.04791 D1 0.71935 0.00025 0.00286 0.00000 0.00287 0.72222 D2 -2.23617 -0.00036 0.03064 0.00000 0.03062 -2.20555 D3 2.85478 0.00058 0.00064 0.00000 0.00065 2.85543 D4 -0.10074 -0.00003 0.02842 0.00000 0.02841 -0.07234 D5 -1.43092 0.00111 0.00284 0.00000 0.00285 -1.42806 D6 1.89675 0.00051 0.03062 0.00000 0.03061 1.92736 D7 0.70040 0.00089 0.00020 0.00000 0.00022 0.70061 D8 -2.27183 0.00048 0.02685 0.00000 0.02684 -2.24499 D9 -1.42897 0.00062 0.00226 0.00000 0.00227 -1.42670 D10 1.88198 0.00021 0.02891 0.00000 0.02890 1.91088 D11 2.85734 0.00034 0.00011 0.00000 0.00012 2.85747 D12 -0.11489 -0.00007 0.02676 0.00000 0.02675 -0.08813 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.030766 0.001800 NO RMS Displacement 0.010477 0.001200 NO Predicted change in Energy=-1.744620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:25:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036880 -0.060611 0.010513 2 6 0 1.452808 -0.020232 0.117106 3 6 0 -0.678627 1.289491 -0.090768 4 1 0 -0.314510 -0.667859 -0.880216 5 1 0 -0.464157 -0.605334 0.875989 6 1 0 1.934393 0.729086 0.749580 7 1 0 2.078790 -0.593786 -0.575515 8 1 0 -0.219615 2.074122 -0.700965 9 1 0 -1.499943 1.582167 0.568308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494043 0.000000 3 C 1.498290 2.510299 0.000000 4 H 1.113206 2.130138 2.141735 0.000000 5 H 1.108304 2.143129 2.137984 1.763678 0.000000 6 H 2.248501 1.092440 2.801448 3.108900 2.747671 7 H 2.259150 1.095692 3.374175 2.413754 2.928067 8 H 2.257582 2.802242 1.094842 2.749472 3.118665 9 H 2.269451 3.389691 1.092978 2.926789 2.439812 6 7 8 9 6 H 0.000000 7 H 1.877956 0.000000 8 H 2.924543 3.523653 0.000000 9 H 3.543342 4.341708 1.868774 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 34.8810226 9.5019799 8.3038926 Leave Link 202 at Wed Mar 18 10:25:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0772359414 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:25:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:25:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:25:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9265 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.837711049751 Leave Link 401 at Wed Mar 18 10:25:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803785660425 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803785660425 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=4.00D-03 OVMax= 5.83D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803882624507 Delta-E= -0.000096964082 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803882624507 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=6.06D-04 DE=-9.70D-05 OVMax= 1.44D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803887720837 Delta-E= -0.000005096330 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803887720837 IErMin= 3 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 5.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.130D+00 0.896D+00 Coeff: -0.264D-01 0.130D+00 0.896D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.42D-04 DE=-5.10D-06 OVMax= 4.55D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803888075548 Delta-E= -0.000000354711 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803888075548 IErMin= 4 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-02-0.161D+00 0.351D+00 0.802D+00 Coeff: 0.864D-02-0.161D+00 0.351D+00 0.802D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=8.76D-05 DE=-3.55D-07 OVMax= 1.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803900511199 Delta-E= -0.000012435652 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803900511199 IErMin= 1 ErrMin= 5.80D-06 ErrMax= 5.80D-06 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=8.76D-05 DE=-1.24D-05 OVMax= 6.39D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803900515930 Delta-E= -0.000000004730 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803900515930 IErMin= 1 ErrMin= 5.80D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D+00 0.565D+00 Coeff: 0.435D+00 0.565D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.22D-05 DE=-4.73D-09 OVMax= 2.64D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803900520935 Delta-E= -0.000000005005 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803900520935 IErMin= 3 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02 0.178D+00 0.819D+00 Coeff: 0.345D-02 0.178D+00 0.819D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=7.25D-06 DE=-5.00D-09 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803900521240 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803900521240 IErMin= 4 ErrMin= 5.02D-07 ErrMax= 5.02D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.422D-01 0.343D+00 0.637D+00 Coeff: -0.226D-01 0.422D-01 0.343D+00 0.637D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=2.29D-06 DE=-3.05D-10 OVMax= 3.78D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803900521275 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803900521275 IErMin= 5 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-02-0.341D-02 0.372D-01 0.212D+00 0.763D+00 Coeff: -0.824D-02-0.341D-02 0.372D-01 0.212D+00 0.763D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=5.48D-07 DE=-3.46D-11 OVMax= 1.29D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803900521279 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803900521279 IErMin= 6 ErrMin= 6.81D-08 ErrMax= 6.81D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.107D-01-0.672D-01-0.821D-01 0.236D+00 0.922D+00 Coeff: 0.262D-02-0.107D-01-0.672D-01-0.821D-01 0.236D+00 0.922D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.67D-07 DE=-4.32D-12 OVMax= 1.02D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803900521280 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803900521280 IErMin= 7 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.369D-02-0.260D-01-0.406D-01 0.428D-01 0.351D+00 Coeff-Com: 0.675D+00 Coeff: 0.127D-02-0.369D-02-0.260D-01-0.406D-01 0.428D-01 0.351D+00 Coeff: 0.675D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=6.11D-08 DE=-6.25D-13 OVMax= 1.39D-07 SCF Done: E(UB+HF-LYP) = -117.803900521 A.U. after 11 cycles Convg = 0.3232D-08 -V/T = 2.0086 S**2 = 0.9223 KE= 1.167959599966D+02 PE=-4.102736750411D+02 EE= 1.065965785819D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9223, after 0.0425 Leave Link 502 at Wed Mar 18 10:25:27 2009, MaxMem= 157286400 cpu: 15.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:25:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:25:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:25:35 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.17416486D-02-6.27975728D-02-3.14545566D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002969794 -0.001165412 -0.003588968 2 6 0.001037739 0.001422138 -0.002859663 3 6 0.003000551 0.001382975 0.001489732 4 1 0.000162710 -0.000104897 0.001989792 5 1 -0.001137888 -0.000395566 0.000436577 6 1 0.000306618 -0.000308321 0.001283863 7 1 -0.000292319 0.001385557 0.001566664 8 1 -0.000208201 -0.001759773 -0.000827154 9 1 0.000100584 -0.000456701 0.000509158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588968 RMS 0.001536094 Leave Link 716 at Wed Mar 18 10:25:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005046573 RMS 0.001382660 Search for a local minimum. Step number 34 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01052448 RMS(Int)= 0.00015590 Iteration 2 RMS(Cart)= 0.00012919 RMS(Int)= 0.00009088 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82333 0.00112 0.00015 0.00000 0.00015 2.82348 R2 2.83136 -0.00207 0.00086 0.00000 0.00086 2.83222 R3 2.10365 -0.00158 -0.00002 0.00000 -0.00002 2.10363 R4 2.09439 0.00097 -0.00077 0.00000 -0.00077 2.09363 R5 2.06441 0.00067 -0.00006 0.00000 -0.00006 2.06435 R6 2.07056 -0.00188 0.00061 0.00000 0.00061 2.07117 R7 2.06895 -0.00089 0.00038 0.00000 0.00038 2.06933 R8 2.06543 0.00011 0.00015 0.00000 0.00015 2.06558 A1 1.99056 -0.00505 -0.00055 0.00000 -0.00055 1.99000 A2 1.89705 0.00184 -0.00070 0.00000 -0.00071 1.89635 A3 1.91981 0.00165 0.00007 0.00000 0.00007 1.91988 A4 1.90777 0.00188 -0.00102 0.00000 -0.00102 1.90675 A5 1.90767 0.00109 0.00028 0.00000 0.00028 1.90795 A6 1.83442 -0.00109 0.00214 0.00000 0.00214 1.83656 A7 2.09369 -0.00051 -0.00149 0.00000 -0.00171 2.09198 A8 2.10644 0.00132 -0.00188 0.00000 -0.00211 2.10434 A9 2.06368 -0.00066 -0.00135 0.00000 -0.00157 2.06211 A10 2.09888 -0.00113 -0.00085 0.00000 -0.00105 2.09784 A11 2.12045 -0.00008 -0.00044 0.00000 -0.00063 2.11982 A12 2.04791 0.00127 -0.00274 0.00000 -0.00294 2.04497 D1 0.72222 0.00031 0.00287 0.00000 0.00288 0.72510 D2 -2.20555 -0.00042 0.03063 0.00000 0.03061 -2.17494 D3 2.85543 0.00065 0.00065 0.00000 0.00067 2.85609 D4 -0.07234 -0.00007 0.02841 0.00000 0.02839 -0.04395 D5 -1.42806 0.00127 0.00285 0.00000 0.00287 -1.42519 D6 1.92736 0.00054 0.03061 0.00000 0.03059 1.95795 D7 0.70061 0.00102 0.00022 0.00000 0.00023 0.70084 D8 -2.24499 0.00052 0.02685 0.00000 0.02683 -2.21815 D9 -1.42670 0.00072 0.00227 0.00000 0.00228 -1.42442 D10 1.91088 0.00022 0.02890 0.00000 0.02889 1.93977 D11 2.85747 0.00039 0.00012 0.00000 0.00014 2.85760 D12 -0.08813 -0.00011 0.02675 0.00000 0.02674 -0.06139 Item Value Threshold Converged? Maximum Force 0.005047 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.031524 0.001800 NO RMS Displacement 0.010571 0.001200 NO Predicted change in Energy=-1.557001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:25:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038792 -0.064351 0.011271 2 6 0 1.450608 -0.023334 0.122674 3 6 0 -0.679913 1.286068 -0.096306 4 1 0 -0.312543 -0.672606 -0.879959 5 1 0 -0.468739 -0.606283 0.876658 6 1 0 1.928144 0.726982 0.756980 7 1 0 2.077989 -0.577104 -0.585129 8 1 0 -0.217772 2.068031 -0.707925 9 1 0 -1.486722 1.589643 0.575768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494123 0.000000 3 C 1.498747 2.510300 0.000000 4 H 1.113195 2.129677 2.141373 0.000000 5 H 1.107899 2.142945 2.138281 1.764794 0.000000 6 H 2.247471 1.092409 2.800471 3.107907 2.745353 7 H 2.258178 1.096017 3.363983 2.410536 2.936579 8 H 2.257505 2.801284 1.095043 2.747666 3.118629 9 H 2.269549 3.381552 1.093060 2.935235 2.439040 6 7 8 9 6 H 0.000000 7 H 1.877325 0.000000 8 H 2.923921 3.504616 0.000000 9 H 3.526801 4.330085 1.867339 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 34.7357086 9.5110075 8.3172942 Leave Link 202 at Wed Mar 18 10:25:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0815026289 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:25:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:25:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:25:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9213 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.837988635841 Leave Link 401 at Wed Mar 18 10:25:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803800017275 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803800017275 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=4.07D-03 OVMax= 5.82D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803897409409 Delta-E= -0.000097392134 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803897409409 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=6.15D-04 DE=-9.74D-05 OVMax= 1.45D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803902530202 Delta-E= -0.000005120793 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803902530202 IErMin= 3 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 5.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.132D+00 0.895D+00 Coeff: -0.265D-01 0.132D+00 0.895D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.44D-04 DE=-5.12D-06 OVMax= 4.60D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803902887374 Delta-E= -0.000000357173 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803902887374 IErMin= 4 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-02-0.163D+00 0.354D+00 0.800D+00 Coeff: 0.876D-02-0.163D+00 0.354D+00 0.800D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=8.83D-05 DE=-3.57D-07 OVMax= 1.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803915818117 Delta-E= -0.000012930742 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803915818117 IErMin= 1 ErrMin= 5.89D-06 ErrMax= 5.89D-06 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=8.83D-05 DE=-1.29D-05 OVMax= 6.69D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803915822836 Delta-E= -0.000000004719 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803915822836 IErMin= 1 ErrMin= 5.89D-06 ErrMax= 6.58D-06 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D+00 0.561D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.19D-05 DE=-4.72D-09 OVMax= 2.72D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803915828020 Delta-E= -0.000000005184 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803915828020 IErMin= 3 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-02 0.178D+00 0.817D+00 Coeff: 0.537D-02 0.178D+00 0.817D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=7.32D-06 DE=-5.18D-09 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803915828335 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803915828335 IErMin= 4 ErrMin= 5.31D-07 ErrMax= 5.31D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.409D-01 0.344D+00 0.639D+00 Coeff: -0.234D-01 0.409D-01 0.344D+00 0.639D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=2.41D-06 DE=-3.15D-10 OVMax= 4.10D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803915828373 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803915828373 IErMin= 5 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.877D-02-0.347D-02 0.401D-01 0.213D+00 0.759D+00 Coeff: -0.877D-02-0.347D-02 0.401D-01 0.213D+00 0.759D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=5.63D-07 DE=-3.78D-11 OVMax= 1.41D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803915828377 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803915828377 IErMin= 6 ErrMin= 7.21D-08 ErrMax= 7.21D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.107D-01-0.680D-01-0.846D-01 0.239D+00 0.921D+00 Coeff: 0.271D-02-0.107D-01-0.680D-01-0.846D-01 0.239D+00 0.921D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.77D-07 DE=-4.26D-12 OVMax= 1.10D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803915828378 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803915828378 IErMin= 7 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.377D-02-0.273D-01-0.429D-01 0.455D-01 0.360D+00 Coeff-Com: 0.667D+00 Coeff: 0.136D-02-0.377D-02-0.273D-01-0.429D-01 0.455D-01 0.360D+00 Coeff: 0.667D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=6.81D-08 DE=-9.09D-13 OVMax= 1.56D-07 SCF Done: E(UB+HF-LYP) = -117.803915828 A.U. after 11 cycles Convg = 0.3518D-08 -V/T = 2.0086 S**2 = 0.9170 KE= 1.167956696057D+02 PE=-4.102803537184D+02 EE= 1.065992656554D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9170, after 0.0416 Leave Link 502 at Wed Mar 18 10:26:01 2009, MaxMem= 157286400 cpu: 15.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:26:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:26:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:26:10 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.79593853D-02-5.55919758D-02-3.04987414D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003343508 -0.001511693 -0.003907095 2 6 0.001047400 0.001816045 -0.003214820 3 6 0.003485764 0.001552825 0.001698969 4 1 0.000143052 -0.000130724 0.002178242 5 1 -0.001240832 -0.000439008 0.000451466 6 1 0.000410026 -0.000332476 0.001467149 7 1 -0.000279477 0.001410684 0.001735206 8 1 -0.000269120 -0.001869827 -0.000969682 9 1 0.000046694 -0.000495827 0.000560565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907095 RMS 0.001723563 Leave Link 716 at Wed Mar 18 10:26:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005708688 RMS 0.001538654 Search for a local minimum. Step number 35 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01061975 RMS(Int)= 0.00015707 Iteration 2 RMS(Cart)= 0.00012970 RMS(Int)= 0.00009123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82348 0.00125 0.00015 0.00000 0.00015 2.82364 R2 2.83222 -0.00222 0.00086 0.00000 0.00086 2.83309 R3 2.10363 -0.00171 -0.00002 0.00000 -0.00002 2.10361 R4 2.09363 0.00105 -0.00077 0.00000 -0.00077 2.09286 R5 2.06435 0.00080 -0.00006 0.00000 -0.00006 2.06430 R6 2.07117 -0.00199 0.00061 0.00000 0.00061 2.07179 R7 2.06933 -0.00091 0.00038 0.00000 0.00038 2.06971 R8 2.06558 0.00017 0.00015 0.00000 0.00015 2.06574 A1 1.99000 -0.00571 -0.00055 0.00000 -0.00055 1.98945 A2 1.89635 0.00208 -0.00071 0.00000 -0.00071 1.89564 A3 1.91988 0.00185 0.00007 0.00000 0.00007 1.91995 A4 1.90675 0.00210 -0.00102 0.00000 -0.00103 1.90572 A5 1.90795 0.00126 0.00028 0.00000 0.00028 1.90823 A6 1.83656 -0.00122 0.00214 0.00000 0.00214 1.83871 A7 2.09198 -0.00047 -0.00171 0.00000 -0.00193 2.09005 A8 2.10434 0.00143 -0.00211 0.00000 -0.00233 2.10201 A9 2.06211 -0.00076 -0.00157 0.00000 -0.00180 2.06031 A10 2.09784 -0.00116 -0.00105 0.00000 -0.00124 2.09660 A11 2.11982 -0.00012 -0.00063 0.00000 -0.00082 2.11900 A12 2.04497 0.00136 -0.00294 0.00000 -0.00314 2.04183 D1 0.72510 0.00037 0.00288 0.00000 0.00290 0.72800 D2 -2.17494 -0.00048 0.03061 0.00000 0.03059 -2.14434 D3 2.85609 0.00074 0.00067 0.00000 0.00068 2.85678 D4 -0.04395 -0.00012 0.02839 0.00000 0.02838 -0.01557 D5 -1.42519 0.00143 0.00287 0.00000 0.00289 -1.42231 D6 1.95795 0.00058 0.03060 0.00000 0.03058 1.98853 D7 0.70084 0.00115 0.00023 0.00000 0.00024 0.70108 D8 -2.21815 0.00055 0.02684 0.00000 0.02682 -2.19133 D9 -1.42442 0.00082 0.00228 0.00000 0.00229 -1.42213 D10 1.93977 0.00022 0.02889 0.00000 0.02887 1.96864 D11 2.85760 0.00044 0.00014 0.00000 0.00015 2.85776 D12 -0.06139 -0.00015 0.02674 0.00000 0.02673 -0.03466 Item Value Threshold Converged? Maximum Force 0.005709 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.032274 0.001800 NO RMS Displacement 0.010668 0.001200 NO Predicted change in Energy=-1.294427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:26:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040721 -0.068132 0.012026 2 6 0 1.448384 -0.026476 0.128114 3 6 0 -0.681193 1.282596 -0.101735 4 1 0 -0.310662 -0.677356 -0.879690 5 1 0 -0.473269 -0.607308 0.877320 6 1 0 1.921697 0.724883 0.764293 7 1 0 2.076936 -0.560025 -0.594531 8 1 0 -0.215812 2.061768 -0.714817 9 1 0 -1.473099 1.597095 0.583053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494204 0.000000 3 C 1.499204 2.510299 0.000000 4 H 1.113184 2.129215 2.141008 0.000000 5 H 1.107494 2.142762 2.138579 1.765908 0.000000 6 H 2.246300 1.092378 2.799301 3.106828 2.742876 7 H 2.257065 1.096343 3.353413 2.407428 2.944848 8 H 2.257306 2.800151 1.095243 2.745719 3.118517 9 H 2.269528 3.373132 1.093142 2.943467 2.438369 6 7 8 9 6 H 0.000000 7 H 1.876564 0.000000 8 H 2.923007 3.484962 0.000000 9 H 3.509735 4.317710 1.865787 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 34.5893385 9.5207754 8.3311256 Leave Link 202 at Wed Mar 18 10:26:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0866609852 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:26:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 558 NPtTot= 70664 NUsed= 74607 NTot= 74639 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:26:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:26:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9160 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.838241390157 Leave Link 401 at Wed Mar 18 10:26:20 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74606 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950761. IEnd= 112207 IEndB= 112207 NGot= 157286400 MDV= 149071170 LenX= 149071170 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803811549373 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803811549373 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=4.14D-03 OVMax= 5.82D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803909359254 Delta-E= -0.000097809882 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803909359254 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 5.06D-06 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=6.23D-04 DE=-9.78D-05 OVMax= 1.45D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803914500510 Delta-E= -0.000005141255 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803914500510 IErMin= 3 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 6.57D-07 BMatP= 5.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.133D+00 0.894D+00 Coeff: -0.266D-01 0.133D+00 0.894D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.45D-04 DE=-5.14D-06 OVMax= 4.64D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803914859766 Delta-E= -0.000000359256 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803914859766 IErMin= 4 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 6.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-02-0.165D+00 0.357D+00 0.799D+00 Coeff: 0.889D-02-0.165D+00 0.357D+00 0.799D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=8.88D-05 DE=-3.59D-07 OVMax= 1.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803928416420 Delta-E= -0.000013556655 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803928416420 IErMin= 1 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=8.88D-05 DE=-1.36D-05 OVMax= 7.00D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803928421152 Delta-E= -0.000000004731 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803928421152 IErMin= 2 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D+00 0.558D+00 Coeff: 0.442D+00 0.558D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.18D-05 DE=-4.73D-09 OVMax= 2.86D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803928426532 Delta-E= -0.000000005380 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803928426532 IErMin= 3 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-02 0.178D+00 0.815D+00 Coeff: 0.718D-02 0.178D+00 0.815D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=7.39D-06 DE=-5.38D-09 OVMax= 1.31D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803928426859 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803928426859 IErMin= 4 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.397D-01 0.344D+00 0.641D+00 Coeff: -0.241D-01 0.397D-01 0.344D+00 0.641D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=2.52D-06 DE=-3.27D-10 OVMax= 4.45D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803928426900 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803928426900 IErMin= 5 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-02-0.350D-02 0.432D-01 0.216D+00 0.754D+00 Coeff: -0.936D-02-0.350D-02 0.432D-01 0.216D+00 0.754D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=5.79D-07 DE=-4.09D-11 OVMax= 1.55D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803928426904 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803928426904 IErMin= 6 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.107D-01-0.690D-01-0.873D-01 0.243D+00 0.921D+00 Coeff: 0.281D-02-0.107D-01-0.690D-01-0.873D-01 0.243D+00 0.921D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=3.86D-07 DE=-4.60D-12 OVMax= 1.20D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803928426905 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803928426905 IErMin= 7 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.382D-02-0.282D-01-0.449D-01 0.473D-01 0.365D+00 Coeff-Com: 0.663D+00 Coeff: 0.145D-02-0.382D-02-0.282D-01-0.449D-01 0.473D-01 0.365D+00 Coeff: 0.663D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=7.50D-08 DE=-7.67D-13 OVMax= 1.73D-07 SCF Done: E(UB+HF-LYP) = -117.803928427 A.U. after 11 cycles Convg = 0.3801D-08 -V/T = 2.0086 S**2 = 0.9115 KE= 1.167954903490D+02 PE=-4.102887220888D+02 EE= 1.066026423277D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9115, after 0.0406 Leave Link 502 at Wed Mar 18 10:26:37 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:26:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:26:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:26:46 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.41670763D-02-4.82534036D-02-2.93048769D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003737923 -0.001902186 -0.004226319 2 6 0.001041444 0.002261089 -0.003585068 3 6 0.004010835 0.001727382 0.001919513 4 1 0.000120016 -0.000157613 0.002366776 5 1 -0.001344574 -0.000483765 0.000466905 6 1 0.000525196 -0.000356983 0.001664117 7 1 -0.000258350 0.001416129 0.001903251 8 1 -0.000336953 -0.001971002 -0.001125275 9 1 -0.000019690 -0.000533050 0.000616099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226319 RMS 0.001924056 Leave Link 716 at Wed Mar 18 10:26:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006407238 RMS 0.001701847 Search for a local minimum. Step number 36 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01071711 RMS(Int)= 0.00015831 Iteration 2 RMS(Cart)= 0.00013025 RMS(Int)= 0.00009164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82364 0.00139 0.00015 0.00000 0.00015 2.82379 R2 2.83309 -0.00237 0.00086 0.00000 0.00086 2.83395 R3 2.10361 -0.00184 -0.00002 0.00000 -0.00002 2.10359 R4 2.09286 0.00112 -0.00077 0.00000 -0.00077 2.09209 R5 2.06430 0.00095 -0.00006 0.00000 -0.00006 2.06424 R6 2.07179 -0.00209 0.00061 0.00000 0.00061 2.07240 R7 2.06971 -0.00092 0.00038 0.00000 0.00038 2.07009 R8 2.06574 0.00025 0.00015 0.00000 0.00015 2.06589 A1 1.98945 -0.00641 -0.00055 0.00000 -0.00056 1.98889 A2 1.89564 0.00234 -0.00071 0.00000 -0.00071 1.89493 A3 1.91995 0.00206 0.00007 0.00000 0.00007 1.92002 A4 1.90572 0.00232 -0.00103 0.00000 -0.00103 1.90469 A5 1.90823 0.00145 0.00028 0.00000 0.00028 1.90850 A6 1.83871 -0.00136 0.00214 0.00000 0.00214 1.84085 A7 2.09005 -0.00042 -0.00193 0.00000 -0.00216 2.08789 A8 2.10201 0.00154 -0.00233 0.00000 -0.00255 2.09947 A9 2.06031 -0.00086 -0.00180 0.00000 -0.00203 2.05828 A10 2.09660 -0.00119 -0.00124 0.00000 -0.00143 2.09517 A11 2.11900 -0.00016 -0.00082 0.00000 -0.00101 2.11799 A12 2.04183 0.00145 -0.00314 0.00000 -0.00334 2.03849 D1 0.72800 0.00044 0.00290 0.00000 0.00292 0.73092 D2 -2.14434 -0.00056 0.03060 0.00000 0.03058 -2.11377 D3 2.85678 0.00082 0.00068 0.00000 0.00070 2.85748 D4 -0.01557 -0.00017 0.02838 0.00000 0.02836 0.01279 D5 -1.42231 0.00161 0.00289 0.00000 0.00291 -1.41940 D6 1.98853 0.00061 0.03058 0.00000 0.03056 2.01909 D7 0.70108 0.00129 0.00024 0.00000 0.00026 0.70134 D8 -2.19133 0.00058 0.02682 0.00000 0.02681 -2.16452 D9 -1.42213 0.00093 0.00230 0.00000 0.00231 -1.41982 D10 1.96864 0.00023 0.02888 0.00000 0.02886 1.99751 D11 2.85776 0.00050 0.00015 0.00000 0.00017 2.85792 D12 -0.03466 -0.00021 0.02673 0.00000 0.02672 -0.00794 Item Value Threshold Converged? Maximum Force 0.006407 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.033017 0.001800 NO RMS Displacement 0.010766 0.001200 NO Predicted change in Energy=-9.358919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:26:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042665 -0.071951 0.012778 2 6 0 1.446141 -0.029659 0.133425 3 6 0 -0.682466 1.279078 -0.107056 4 1 0 -0.308869 -0.682105 -0.879411 5 1 0 -0.477746 -0.608406 0.877975 6 1 0 1.915053 0.722790 0.771519 7 1 0 2.075624 -0.542554 -0.603712 8 1 0 -0.213735 2.055335 -0.721641 9 1 0 -1.459075 1.604516 0.590158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494285 0.000000 3 C 1.499661 2.510297 0.000000 4 H 1.113173 2.128751 2.140642 0.000000 5 H 1.107089 2.142578 2.138877 1.767019 0.000000 6 H 2.244986 1.092347 2.797938 3.105661 2.740237 7 H 2.255809 1.096668 3.342465 2.404431 2.952868 8 H 2.256984 2.798843 1.095444 2.743633 3.118331 9 H 2.269388 3.364433 1.093224 2.951481 2.437800 6 7 8 9 6 H 0.000000 7 H 1.875670 0.000000 8 H 2.921804 3.464693 0.000000 9 H 3.492144 4.304571 1.864115 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 34.4421257 9.5312919 8.3453744 Leave Link 202 at Wed Mar 18 10:26:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0927195003 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:26:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:26:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:26:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9105 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.838467980528 Leave Link 401 at Wed Mar 18 10:26:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803819342342 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803819342342 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=4.20D-03 OVMax= 5.81D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803917556739 Delta-E= -0.000098214397 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803917556739 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=6.30D-04 DE=-9.82D-05 OVMax= 1.46D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803922714144 Delta-E= -0.000005157405 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803922714144 IErMin= 3 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.134D+00 0.892D+00 Coeff: -0.266D-01 0.134D+00 0.892D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.46D-04 DE=-5.16D-06 OVMax= 4.68D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803923075099 Delta-E= -0.000000360955 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803923075099 IErMin= 4 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 6.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02-0.166D+00 0.361D+00 0.797D+00 Coeff: 0.902D-02-0.166D+00 0.361D+00 0.797D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=8.93D-05 DE=-3.61D-07 OVMax= 1.96D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803937340339 Delta-E= -0.000014265239 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803937340339 IErMin= 1 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=8.93D-05 DE=-1.43D-05 OVMax= 7.31D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803937345093 Delta-E= -0.000000004754 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803937345093 IErMin= 2 ErrMin= 6.37D-06 ErrMax= 6.37D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D+00 0.554D+00 Coeff: 0.446D+00 0.554D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.17D-05 DE=-4.75D-09 OVMax= 3.03D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803937350683 Delta-E= -0.000000005590 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803937350683 IErMin= 3 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-02 0.179D+00 0.812D+00 Coeff: 0.884D-02 0.179D+00 0.812D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=7.46D-06 DE=-5.59D-09 OVMax= 1.39D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803937351024 Delta-E= -0.000000000341 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803937351024 IErMin= 4 ErrMin= 5.89D-07 ErrMax= 5.89D-07 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.387D-01 0.343D+00 0.643D+00 Coeff: -0.248D-01 0.387D-01 0.343D+00 0.643D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.64D-06 DE=-3.41D-10 OVMax= 4.83D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803937351068 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803937351068 IErMin= 5 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-02-0.350D-02 0.462D-01 0.220D+00 0.747D+00 Coeff: -0.999D-02-0.350D-02 0.462D-01 0.220D+00 0.747D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=5.95D-07 DE=-4.45D-11 OVMax= 1.69D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803937351073 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803937351073 IErMin= 6 ErrMin= 7.93D-08 ErrMax= 7.93D-08 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.108D-01-0.702D-01-0.905D-01 0.246D+00 0.923D+00 Coeff: 0.294D-02-0.108D-01-0.702D-01-0.905D-01 0.246D+00 0.923D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=3.95D-07 DE=-5.20D-12 OVMax= 1.31D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803937351075 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803937351075 IErMin= 7 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.384D-02-0.288D-01-0.464D-01 0.483D-01 0.365D+00 Coeff-Com: 0.664D+00 Coeff: 0.153D-02-0.384D-02-0.288D-01-0.464D-01 0.483D-01 0.365D+00 Coeff: 0.664D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=8.26D-08 DE=-1.22D-12 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -117.803937351 A.U. after 11 cycles Convg = 0.4061D-08 -V/T = 2.0086 S**2 = 0.9060 KE= 1.167954212879D+02 PE=-4.102987954523D+02 EE= 1.066067173131D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9060, after 0.0396 Leave Link 502 at Wed Mar 18 10:27:12 2009, MaxMem= 157286400 cpu: 15.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:27:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:27:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:27:20 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.03710235D-02-4.07906667D-02-2.78694542D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004153106 -0.002337025 -0.004546603 2 6 0.001018971 0.002760194 -0.003971898 3 6 0.004578006 0.001907098 0.002153161 4 1 0.000093561 -0.000185949 0.002555096 5 1 -0.001449370 -0.000530138 0.000483069 6 1 0.000652422 -0.000382591 0.001875469 7 1 -0.000228614 0.001400577 0.002070919 8 1 -0.000412366 -0.002063462 -0.001294554 9 1 -0.000099505 -0.000568704 0.000675340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578006 RMS 0.002138864 Leave Link 716 at Wed Mar 18 10:27:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007141687 RMS 0.001872531 Search for a local minimum. Step number 37 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.838 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.01081650 RMS(Int)= 0.00015963 Iteration 2 RMS(Cart)= 0.00013084 RMS(Int)= 0.00009211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82379 0.00154 0.00015 0.00000 0.00015 2.82394 R2 2.83395 -0.00251 0.00086 0.00000 0.00086 2.83481 R3 2.10359 -0.00197 -0.00002 0.00000 -0.00002 2.10357 R4 2.09209 0.00120 -0.00077 0.00000 -0.00077 2.09133 R5 2.06424 0.00111 -0.00006 0.00000 -0.00006 2.06418 R6 2.07240 -0.00218 0.00061 0.00000 0.00061 2.07302 R7 2.07009 -0.00091 0.00038 0.00000 0.00038 2.07047 R8 2.06589 0.00033 0.00015 0.00000 0.00015 2.06605 A1 1.98889 -0.00714 -0.00056 0.00000 -0.00056 1.98833 A2 1.89493 0.00261 -0.00071 0.00000 -0.00071 1.89422 A3 1.92002 0.00228 0.00007 0.00000 0.00007 1.92009 A4 1.90469 0.00256 -0.00103 0.00000 -0.00103 1.90367 A5 1.90850 0.00164 0.00028 0.00000 0.00028 1.90878 A6 1.84085 -0.00151 0.00214 0.00000 0.00214 1.84299 A7 2.08789 -0.00035 -0.00216 0.00000 -0.00238 2.08551 A8 2.09947 0.00166 -0.00255 0.00000 -0.00277 2.09670 A9 2.05828 -0.00097 -0.00203 0.00000 -0.00227 2.05601 A10 2.09517 -0.00120 -0.00143 0.00000 -0.00162 2.09355 A11 2.11799 -0.00021 -0.00101 0.00000 -0.00120 2.11678 A12 2.03849 0.00154 -0.00334 0.00000 -0.00354 2.03495 D1 0.73092 0.00052 0.00292 0.00000 0.00294 0.73386 D2 -2.11377 -0.00064 0.03058 0.00000 0.03056 -2.08321 D3 2.85748 0.00091 0.00070 0.00000 0.00073 2.85821 D4 0.01279 -0.00024 0.02836 0.00000 0.02834 0.04113 D5 -1.41940 0.00180 0.00291 0.00000 0.00293 -1.41648 D6 2.01909 0.00064 0.03056 0.00000 0.03054 2.04963 D7 0.70134 0.00143 0.00026 0.00000 0.00028 0.70162 D8 -2.16452 0.00061 0.02681 0.00000 0.02680 -2.13773 D9 -1.41982 0.00105 0.00231 0.00000 0.00232 -1.41749 D10 1.99751 0.00023 0.02886 0.00000 0.02884 2.02635 D11 2.85792 0.00056 0.00017 0.00000 0.00018 2.85810 D12 -0.00794 -0.00027 0.02672 0.00000 0.02670 0.01876 Item Value Threshold Converged? Maximum Force 0.007142 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.033751 0.001800 NO RMS Displacement 0.010866 0.001200 NO Predicted change in Energy=-4.590946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:27:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044623 -0.075805 0.013526 2 6 0 1.443880 -0.032879 0.138604 3 6 0 -0.683733 1.275517 -0.112268 4 1 0 -0.307161 -0.686853 -0.879125 5 1 0 -0.482165 -0.609575 0.878624 6 1 0 1.908215 0.720701 0.778655 7 1 0 2.074042 -0.524693 -0.612667 8 1 0 -0.211546 2.048734 -0.728394 9 1 0 -1.444649 1.611898 0.597078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494366 0.000000 3 C 1.500119 2.510293 0.000000 4 H 1.113162 2.128285 2.140273 0.000000 5 H 1.106684 2.142395 2.139174 1.768129 0.000000 6 H 2.243529 1.092316 2.796383 3.104405 2.737434 7 H 2.254409 1.096993 3.331138 2.401546 2.960633 8 H 2.256540 2.797361 1.095644 2.741404 3.118068 9 H 2.269129 3.355457 1.093306 2.959275 2.437332 6 7 8 9 6 H 0.000000 7 H 1.874642 0.000000 8 H 2.920317 3.443811 0.000000 9 H 3.474032 4.290652 1.862323 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 34.2942845 9.5425653 8.3600279 Leave Link 202 at Wed Mar 18 10:27:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0996876026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:27:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:27:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:27:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9050 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.838672098991 Leave Link 401 at Wed Mar 18 10:27:30 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803822305165 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803822305165 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=4.26D-03 OVMax= 5.79D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803920908479 Delta-E= -0.000098603314 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803920908479 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=6.37D-04 DE=-9.86D-05 OVMax= 1.46D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803926077495 Delta-E= -0.000005169016 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803926077495 IErMin= 3 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.136D+00 0.891D+00 Coeff: -0.267D-01 0.136D+00 0.891D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.46D-04 DE=-5.17D-06 OVMax= 4.71D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803926439772 Delta-E= -0.000000362277 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803926439772 IErMin= 4 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 6.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-02-0.168D+00 0.365D+00 0.794D+00 Coeff: 0.916D-02-0.168D+00 0.365D+00 0.794D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.23D-06 MaxDP=9.05D-05 DE=-3.62D-07 OVMax= 1.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803941407148 Delta-E= -0.000014967376 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803941407148 IErMin= 1 ErrMin= 6.85D-06 ErrMax= 6.85D-06 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.23D-06 MaxDP=9.05D-05 DE=-1.50D-05 OVMax= 7.61D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803941411916 Delta-E= -0.000000004768 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803941411916 IErMin= 2 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D+00 0.550D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.16D-05 DE=-4.77D-09 OVMax= 3.22D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803941417726 Delta-E= -0.000000005810 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803941417726 IErMin= 3 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01 0.180D+00 0.810D+00 Coeff: 0.104D-01 0.180D+00 0.810D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=7.53D-06 DE=-5.81D-09 OVMax= 1.47D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803941418084 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803941418084 IErMin= 4 ErrMin= 6.15D-07 ErrMax= 6.15D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.380D-01 0.342D+00 0.645D+00 Coeff: -0.255D-01 0.380D-01 0.342D+00 0.645D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.73D-06 DE=-3.58D-10 OVMax= 5.24D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803941418132 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803941418132 IErMin= 5 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01-0.347D-02 0.493D-01 0.225D+00 0.740D+00 Coeff: -0.107D-01-0.347D-02 0.493D-01 0.225D+00 0.740D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=6.12D-07 DE=-4.78D-11 OVMax= 1.84D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803941418138 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803941418138 IErMin= 6 ErrMin= 8.21D-08 ErrMax= 8.21D-08 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.109D-01-0.716D-01-0.942D-01 0.246D+00 0.927D+00 Coeff: 0.309D-02-0.109D-01-0.716D-01-0.942D-01 0.246D+00 0.927D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=4.01D-07 DE=-5.68D-12 OVMax= 1.42D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803941418139 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803941418139 IErMin= 7 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 2.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.382D-02-0.291D-01-0.474D-01 0.483D-01 0.361D+00 Coeff-Com: 0.669D+00 Coeff: 0.160D-02-0.382D-02-0.291D-01-0.474D-01 0.483D-01 0.361D+00 Coeff: 0.669D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=8.98D-08 DE=-1.31D-12 OVMax= 2.01D-07 SCF Done: E(UB+HF-LYP) = -117.803941418 A.U. after 11 cycles Convg = 0.4279D-08 -V/T = 2.0086 S**2 = 0.9003 KE= 1.167954614472D+02 PE=-4.103105914016D+02 EE= 1.066115009337D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9003, after 0.0386 Leave Link 502 at Wed Mar 18 10:27:48 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:27:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:27:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:27:57 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.65778006D-02-3.32134333D-02-2.61900257D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004589041 -0.002816196 -0.004867921 2 6 0.000979266 0.003315879 -0.004376766 3 6 0.005189198 0.002092503 0.002401804 4 1 0.000063630 -0.000216089 0.002742919 5 1 -0.001555458 -0.000578443 0.000500120 6 1 0.000792015 -0.000410035 0.002101825 7 1 -0.000190097 0.001362986 0.002238450 8 1 -0.000496008 -0.002147375 -0.001478106 9 1 -0.000193505 -0.000603230 0.000737675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005189198 RMS 0.002369214 Leave Link 716 at Wed Mar 18 10:27:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007911315 RMS 0.002050978 Search for a local minimum. Step number 38 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.00009 0.00000 0.00608 0.01815 0.04198 Eigenvalues --- 0.04440 0.08002 0.09393 0.10100 0.10318 Eigenvalues --- 0.11461 0.12977 0.23996 0.29358 0.30339 Eigenvalues --- 0.32497 0.34227 0.35381 0.36131 0.37456 Eigenvalues --- 0.425691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30610773D-03. Quartic linear search produced a step of 0.18640. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.100 Iteration 1 RMS(Cart)= 0.01551409 RMS(Int)= 0.00019992 Iteration 2 RMS(Cart)= 0.00018537 RMS(Int)= 0.00005262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82394 0.00169 0.00003 0.00058 0.00061 2.82455 R2 2.83481 -0.00265 0.00016 -0.00022 -0.00006 2.83475 R3 2.10357 -0.00210 0.00000 -0.00121 -0.00122 2.10236 R4 2.09133 0.00128 -0.00014 -0.00079 -0.00093 2.09040 R5 2.06418 0.00128 -0.00001 -0.00030 -0.00032 2.06386 R6 2.07302 -0.00225 0.00011 -0.00075 -0.00063 2.07238 R7 2.07047 -0.00090 0.00007 -0.00097 -0.00090 2.06957 R8 2.06605 0.00043 0.00003 -0.00075 -0.00072 2.06533 A1 1.98833 -0.00791 -0.00010 -0.00634 -0.00645 1.98188 A2 1.89422 0.00288 -0.00013 0.00122 0.00108 1.89530 A3 1.92009 0.00251 0.00001 0.00146 0.00148 1.92157 A4 1.90367 0.00280 -0.00019 0.00144 0.00124 1.90491 A5 1.90878 0.00185 0.00005 0.00173 0.00178 1.91056 A6 1.84299 -0.00166 0.00040 0.00104 0.00144 1.84443 A7 2.08551 -0.00026 -0.00044 -0.00287 -0.00346 2.08205 A8 2.09670 0.00177 -0.00052 -0.00024 -0.00091 2.09579 A9 2.05601 -0.00108 -0.00042 -0.00383 -0.00441 2.05160 A10 2.09355 -0.00119 -0.00030 -0.00331 -0.00369 2.08985 A11 2.11678 -0.00025 -0.00022 0.00022 -0.00008 2.11670 A12 2.03495 0.00162 -0.00066 -0.00078 -0.00152 2.03343 D1 0.73386 0.00061 0.00055 -0.00004 0.00052 0.73439 D2 -2.08321 -0.00072 0.00570 0.02497 0.03065 -2.05256 D3 2.85821 0.00101 0.00014 -0.00155 -0.00140 2.85681 D4 0.04113 -0.00032 0.00528 0.02346 0.02873 0.06986 D5 -1.41648 0.00200 0.00055 0.00116 0.00172 -1.41475 D6 2.04963 0.00067 0.00569 0.02617 0.03185 2.08148 D7 0.70162 0.00159 0.00005 0.01347 0.01353 0.71514 D8 -2.13773 0.00062 0.00499 0.02866 0.03365 -2.10408 D9 -1.41749 0.00118 0.00043 0.01514 0.01558 -1.40191 D10 2.02635 0.00022 0.00538 0.03033 0.03570 2.06205 D11 2.85810 0.00062 0.00003 0.01217 0.01221 2.87031 D12 0.01876 -0.00035 0.00498 0.02736 0.03232 0.05108 Item Value Threshold Converged? Maximum Force 0.007911 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.044987 0.001800 NO RMS Displacement 0.015563 0.001200 NO Predicted change in Energy=-1.273727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:28:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048515 -0.082016 0.013468 2 6 0 1.439719 -0.034904 0.143976 3 6 0 -0.682137 1.271593 -0.115080 4 1 0 -0.307086 -0.692221 -0.880113 5 1 0 -0.489134 -0.614815 0.876972 6 1 0 1.896124 0.721316 0.786328 7 1 0 2.073512 -0.500887 -0.620110 8 1 0 -0.208564 2.035960 -0.740271 9 1 0 -1.421659 1.623018 0.608861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494688 0.000000 3 C 1.500086 2.505258 0.000000 4 H 1.112519 2.128886 2.140678 0.000000 5 H 1.106191 2.143374 2.140082 1.768186 0.000000 6 H 2.241489 1.092149 2.786175 3.103103 2.735492 7 H 2.253857 1.096659 3.315168 2.402386 2.970081 8 H 2.253788 2.790556 1.095168 2.733539 3.117820 9 H 2.268735 3.339507 1.092924 2.969789 2.439136 6 7 8 9 6 H 0.000000 7 H 1.871714 0.000000 8 H 2.913504 3.414367 0.000000 9 H 3.442709 4.270546 1.860720 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 33.9951156 9.5893433 8.3953653 Leave Link 202 at Wed Mar 18 10:28:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1403572548 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:28:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:28:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:28:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8991 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.839392443863 Leave Link 401 at Wed Mar 18 10:28:12 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803882681578 DIIS: error= 8.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803882681578 IErMin= 1 ErrMin= 8.17D-04 ErrMax= 8.17D-04 EMaxC= 1.00D-01 BMatC= 2.74D-04 BMatP= 2.74D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=4.93D-03 OVMax= 6.99D-03 Cycle 2 Pass 0 IDiag 1: E= -117.804049585003 Delta-E= -0.000166903425 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804049585003 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 2.74D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.113D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=8.52D-04 DE=-1.67D-04 OVMax= 1.99D-03 Cycle 3 Pass 0 IDiag 1: E= -117.804058479749 Delta-E= -0.000008894746 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804058479749 IErMin= 3 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 8.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.328D-01 0.984D+00 Coeff: -0.167D-01 0.328D-01 0.984D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.82D-04 DE=-8.89D-06 OVMax= 7.26D-04 Cycle 4 Pass 0 IDiag 1: E= -117.804059060439 Delta-E= -0.000000580690 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804059060439 IErMin= 4 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 8.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.174D+00 0.410D+00 0.754D+00 Coeff: 0.103D-01-0.174D+00 0.410D+00 0.754D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.10D-04 DE=-5.81D-07 OVMax= 2.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.804074362292 Delta-E= -0.000015301853 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804074362292 IErMin= 1 ErrMin= 8.94D-06 ErrMax= 8.94D-06 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.10D-04 DE=-1.53D-05 OVMax= 1.43D-04 Cycle 6 Pass 1 IDiag 1: E= -117.804074362939 Delta-E= -0.000000000647 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804074362939 IErMin= 1 ErrMin= 8.94D-06 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D+00 0.473D+00 Coeff: 0.527D+00 0.473D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.69D-05 DE=-6.47D-10 OVMax= 6.19D-05 Cycle 7 Pass 1 IDiag 1: E= -117.804074378540 Delta-E= -0.000000015601 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804074378540 IErMin= 3 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01 0.104D+00 0.879D+00 Coeff: 0.173D-01 0.104D+00 0.879D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=6.31D-06 DE=-1.56D-08 OVMax= 2.16D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804074378879 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804074378879 IErMin= 4 ErrMin= 6.26D-07 ErrMax= 6.26D-07 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.613D-02 0.373D+00 0.654D+00 Coeff: -0.324D-01 0.613D-02 0.373D+00 0.654D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=4.03D-06 DE=-3.40D-10 OVMax= 6.28D-06 Cycle 9 Pass 1 IDiag 1: E= -117.804074378955 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804074378955 IErMin= 5 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01-0.973D-02 0.234D-01 0.193D+00 0.805D+00 Coeff: -0.121D-01-0.973D-02 0.234D-01 0.193D+00 0.805D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=7.89D-07 DE=-7.63D-11 OVMax= 3.07D-06 Cycle 10 Pass 1 IDiag 1: E= -117.804074378965 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804074378965 IErMin= 6 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-02-0.515D-02-0.824D-01-0.100D+00 0.270D+00 0.914D+00 Coeff: 0.390D-02-0.515D-02-0.824D-01-0.100D+00 0.270D+00 0.914D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=4.99D-07 DE=-9.21D-12 OVMax= 1.64D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804074378967 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.804074378967 IErMin= 7 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.159D-02-0.305D-01-0.453D-01 0.643D-01 0.343D+00 Coeff-Com: 0.668D+00 Coeff: 0.183D-02-0.159D-02-0.305D-01-0.453D-01 0.643D-01 0.343D+00 Coeff: 0.668D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=9.36D-08 DE=-1.99D-12 OVMax= 1.83D-07 SCF Done: E(UB+HF-LYP) = -117.804074379 A.U. after 11 cycles Convg = 0.4395D-08 -V/T = 2.0086 S**2 = 0.8920 KE= 1.167990584482D+02 PE=-4.103921584818D+02 EE= 1.066486683998D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8920, after 0.0372 Leave Link 502 at Wed Mar 18 10:28:29 2009, MaxMem= 157286400 cpu: 15.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:28:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:28:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:28:37 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.35813183D-02-2.52114079D-02-4.45795372D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004764290 -0.003201566 -0.004729334 2 6 0.000735942 0.003908890 -0.004433617 3 6 0.005605438 0.001787561 0.002301672 4 1 0.000065561 -0.000306691 0.002582954 5 1 -0.001602722 -0.000563284 0.000607747 6 1 0.000922693 -0.000405304 0.002505182 7 1 -0.000046815 0.001071702 0.001940591 8 1 -0.000525859 -0.001820460 -0.001811152 9 1 -0.000389947 -0.000470848 0.001035956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605438 RMS 0.002443877 Leave Link 716 at Wed Mar 18 10:28:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008180953 RMS 0.002089924 Search for a local minimum. Step number 39 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 Trust test= 1.04D+00 RLast= 8.32D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.01883 0.00000 0.00024 0.00574 0.03759 Eigenvalues --- 0.04446 0.05621 0.08004 0.09851 0.10605 Eigenvalues --- 0.11116 0.11517 0.19171 0.28901 0.30150 Eigenvalues --- 0.33033 0.34285 0.36052 0.36145 0.37077 Eigenvalues --- 0.658911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.11558462D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.034 Iteration 1 RMS(Cart)= 0.02324729 RMS(Int)= 0.00035426 Iteration 2 RMS(Cart)= 0.00037596 RMS(Int)= 0.00010119 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82455 0.00175 0.00000 0.00309 0.00309 2.82764 R2 2.83475 -0.00257 0.00000 -0.00346 -0.00346 2.83129 R3 2.10236 -0.00192 0.00000 -0.00264 -0.00264 2.09972 R4 2.09040 0.00138 0.00000 0.00000 0.00000 2.09040 R5 2.06386 0.00158 0.00000 0.00254 0.00254 2.06640 R6 2.07238 -0.00183 0.00000 -0.00043 -0.00043 2.07195 R7 2.06957 -0.00046 0.00000 -0.00053 -0.00053 2.06904 R8 2.06533 0.00080 0.00000 0.00162 0.00162 2.06695 A1 1.98188 -0.00818 0.00000 -0.03346 -0.03346 1.94842 A2 1.89530 0.00298 0.00000 0.01177 0.01181 1.90710 A3 1.92157 0.00254 0.00000 0.00532 0.00523 1.92680 A4 1.90491 0.00283 0.00000 0.01046 0.01050 1.91541 A5 1.91056 0.00196 0.00000 0.00700 0.00690 1.91746 A6 1.84443 -0.00165 0.00000 0.00151 0.00141 1.84584 A7 2.08205 -0.00010 0.00000 0.00029 -0.00001 2.08204 A8 2.09579 0.00164 0.00000 0.01153 0.01123 2.10701 A9 2.05160 -0.00099 0.00000 0.00194 0.00163 2.05323 A10 2.08985 -0.00098 0.00000 -0.00485 -0.00486 2.08499 A11 2.11670 -0.00037 0.00000 0.00017 0.00016 2.11686 A12 2.03343 0.00156 0.00000 0.00738 0.00737 2.04080 D1 0.73439 0.00081 0.00000 0.04323 0.04330 0.77769 D2 -2.05256 -0.00071 0.00000 -0.00092 -0.00091 -2.05347 D3 2.85681 0.00114 0.00000 0.04285 0.04284 2.89965 D4 0.06986 -0.00039 0.00000 -0.00130 -0.00137 0.06849 D5 -1.41475 0.00222 0.00000 0.05418 0.05421 -1.36054 D6 2.08148 0.00069 0.00000 0.01003 0.01000 2.09148 D7 0.71514 0.00170 0.00000 0.02357 0.02355 0.73869 D8 -2.10408 0.00066 0.00000 0.01248 0.01245 -2.09163 D9 -1.40191 0.00133 0.00000 0.02342 0.02346 -1.37845 D10 2.06205 0.00030 0.00000 0.01233 0.01236 2.07441 D11 2.87031 0.00067 0.00000 0.01196 0.01195 2.88226 D12 0.05108 -0.00037 0.00000 0.00087 0.00086 0.05194 Item Value Threshold Converged? Maximum Force 0.008181 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.056891 0.001800 NO RMS Displacement 0.023254 0.001200 NO Predicted change in Energy=-8.182431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:28:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058402 -0.093238 0.009623 2 6 0 1.430927 -0.019306 0.133792 3 6 0 -0.670793 1.268628 -0.113131 4 1 0 -0.322295 -0.705023 -0.879574 5 1 0 -0.491874 -0.623337 0.878392 6 1 0 1.875703 0.719219 0.806457 7 1 0 2.079492 -0.470781 -0.626270 8 1 0 -0.195584 2.016810 -0.755922 9 1 0 -1.394913 1.634074 0.620666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496323 0.000000 3 C 1.498256 2.477291 0.000000 4 H 1.111122 2.137968 2.145736 0.000000 5 H 1.106193 2.148591 2.143516 1.768015 0.000000 6 H 2.244057 1.093492 2.762632 3.114862 2.722692 7 H 2.262187 1.096431 3.294378 2.426440 2.983154 8 H 2.248818 2.753707 1.094889 2.727586 3.119158 9 H 2.267872 3.309997 1.093781 2.978692 2.444955 6 7 8 9 6 H 0.000000 7 H 1.873590 0.000000 8 H 2.900862 3.373558 0.000000 9 H 3.401236 4.249324 1.865441 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 33.1431003 9.7682279 8.4964959 Leave Link 202 at Wed Mar 18 10:28:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2481381089 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:28:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:28:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:28:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8911 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.841254270395 Leave Link 401 at Wed Mar 18 10:28:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.804264142099 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804264142099 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 6.61D-04 BMatP= 6.61D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.161 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.69D-04 MaxDP=5.37D-03 OVMax= 1.13D-02 Cycle 2 Pass 0 IDiag 1: E= -117.804673071592 Delta-E= -0.000408929493 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804673071592 IErMin= 2 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 6.61D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.107D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=1.12D-03 DE=-4.09D-04 OVMax= 3.22D-03 Cycle 3 Pass 0 IDiag 1: E= -117.804692172834 Delta-E= -0.000019101242 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804692172834 IErMin= 3 ErrMin= 8.26D-05 ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.953D-01 0.924D+00 Coeff: -0.198D-01 0.953D-01 0.924D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=5.06D-04 DE=-1.91D-05 OVMax= 1.40D-03 Cycle 4 Pass 0 IDiag 1: E= -117.804693302495 Delta-E= -0.000001129661 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804693302495 IErMin= 4 ErrMin= 6.23D-05 ErrMax= 6.23D-05 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.216D+00 0.529D+00 0.672D+00 Coeff: 0.143D-01-0.216D+00 0.529D+00 0.672D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=2.16D-04 DE=-1.13D-06 OVMax= 7.44D-04 Cycle 5 Pass 0 IDiag 1: E= -117.804693943641 Delta-E= -0.000000641146 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804693943641 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-02-0.834D-01 0.141D+00 0.248D+00 0.688D+00 Coeff: 0.611D-02-0.834D-01 0.141D+00 0.248D+00 0.688D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=4.54D-05 DE=-6.41D-07 OVMax= 1.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.804704979010 Delta-E= -0.000011035369 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804704979010 IErMin= 1 ErrMin= 5.34D-06 ErrMax= 5.34D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=4.54D-05 DE=-1.10D-05 OVMax= 7.69D-05 Cycle 7 Pass 1 IDiag 1: E= -117.804704983739 Delta-E= -0.000000004730 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804704983739 IErMin= 2 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D+00 0.598D+00 Coeff: 0.402D+00 0.598D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=2.11D-05 DE=-4.73D-09 OVMax= 3.99D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804704986705 Delta-E= -0.000000002966 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804704986705 IErMin= 3 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-01 0.267D+00 0.760D+00 Coeff: -0.270D-01 0.267D+00 0.760D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=8.79D-06 DE=-2.97D-09 OVMax= 2.02D-05 Cycle 9 Pass 1 IDiag 1: E= -117.804704987270 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804704987270 IErMin= 4 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.986D-01 0.343D+00 0.586D+00 Coeff: -0.268D-01 0.986D-01 0.343D+00 0.586D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=2.45D-06 DE=-5.64D-10 OVMax= 5.46D-06 Cycle 10 Pass 1 IDiag 1: E= -117.804704987309 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804704987309 IErMin= 5 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 9.37D-12 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.469D-01-0.127D+00 0.748D-01 0.110D+01 Coeff: 0.306D-02-0.469D-01-0.127D+00 0.748D-01 0.110D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=7.00D-07 DE=-3.97D-11 OVMax= 3.27D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804704987316 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804704987316 IErMin= 6 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 9.53D-13 BMatP= 9.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-02-0.252D-01-0.764D-01-0.276D-01 0.347D+00 0.778D+00 Coeff: 0.368D-02-0.252D-01-0.764D-01-0.276D-01 0.347D+00 0.778D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.28D-07 DE=-7.02D-12 OVMax= 8.04D-07 Cycle 12 Pass 1 IDiag 1: E= -117.804704987317 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.804704987317 IErMin= 7 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 5.63D-14 BMatP= 9.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.179D-02-0.659D-02-0.944D-02-0.147D-01 0.169D+00 Coeff-Com: 0.863D+00 Coeff: 0.570D-03-0.179D-02-0.659D-02-0.944D-02-0.147D-01 0.169D+00 Coeff: 0.863D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=4.40D-08 DE=-7.11D-13 OVMax= 1.57D-07 SCF Done: E(UB+HF-LYP) = -117.804704987 A.U. after 12 cycles Convg = 0.3317D-08 -V/T = 2.0086 S**2 = 0.8790 KE= 1.167963210550D+02 PE=-4.106076734349D+02 EE= 1.067585092836D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8790, after 0.0361 Leave Link 502 at Wed Mar 18 10:29:05 2009, MaxMem= 157286400 cpu: 16.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:29:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:29:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:29:14 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.18368762D-02-3.19149797D-02 1.02079985D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002121722 -0.002336875 -0.003675640 2 6 0.000495062 0.002305466 -0.002485896 3 6 0.003373986 0.001693143 0.001764044 4 1 0.000573582 -0.000268607 0.001892459 5 1 -0.001396752 -0.000159368 0.000546621 6 1 0.000221798 -0.001105025 0.001663178 7 1 -0.000540665 0.001512697 0.001216541 8 1 -0.001021445 -0.001542752 -0.001687374 9 1 0.000416154 -0.000098677 0.000766068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675640 RMS 0.001655187 Leave Link 716 at Wed Mar 18 10:29:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005002731 RMS 0.001362155 Search for a local minimum. Step number 40 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 Trust test= 7.71D-01 RLast= 1.00D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41428. Iteration 1 RMS(Cart)= 0.03289780 RMS(Int)= 0.00076235 Iteration 2 RMS(Cart)= 0.00074420 RMS(Int)= 0.00034042 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00034042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82764 0.00034 0.00437 0.00000 0.00437 2.83201 R2 2.83129 -0.00115 -0.00489 0.00000 -0.00489 2.82640 R3 2.09972 -0.00150 -0.00373 0.00000 -0.00373 2.09599 R4 2.09040 0.00105 0.00001 0.00000 0.00001 2.09041 R5 2.06640 0.00037 0.00359 0.00000 0.00359 2.06999 R6 2.07195 -0.00178 -0.00061 0.00000 -0.00061 2.07135 R7 2.06904 -0.00051 -0.00075 0.00000 -0.00075 2.06829 R8 2.06695 0.00021 0.00229 0.00000 0.00229 2.06924 A1 1.94842 -0.00500 -0.04733 0.00000 -0.04732 1.90110 A2 1.90710 0.00182 0.01670 0.00000 0.01683 1.92393 A3 1.92680 0.00148 0.00740 0.00000 0.00712 1.93392 A4 1.91541 0.00186 0.01486 0.00000 0.01501 1.93042 A5 1.91746 0.00112 0.00976 0.00000 0.00943 1.92689 A6 1.84584 -0.00100 0.00199 0.00000 0.00163 1.84747 A7 2.08204 -0.00015 -0.00001 0.00000 -0.00103 2.08101 A8 2.10701 0.00087 0.01588 0.00000 0.01486 2.12187 A9 2.05323 -0.00047 0.00230 0.00000 0.00125 2.05448 A10 2.08499 -0.00055 -0.00688 0.00000 -0.00692 2.07807 A11 2.11686 -0.00018 0.00022 0.00000 0.00018 2.11705 A12 2.04080 0.00091 0.01042 0.00000 0.01038 2.05118 D1 0.77769 0.00079 0.06124 0.00000 0.06146 0.83915 D2 -2.05347 -0.00007 -0.00129 0.00000 -0.00121 -2.05468 D3 2.89965 0.00109 0.06058 0.00000 0.06051 2.96016 D4 0.06849 0.00023 -0.00194 0.00000 -0.00216 0.06633 D5 -1.36054 0.00179 0.07667 0.00000 0.07674 -1.28381 D6 2.09148 0.00093 0.01414 0.00000 0.01407 2.10555 D7 0.73869 0.00167 0.03330 0.00000 0.03322 0.77191 D8 -2.09163 0.00082 0.01761 0.00000 0.01752 -2.07411 D9 -1.37845 0.00142 0.03317 0.00000 0.03330 -1.34515 D10 2.07441 0.00057 0.01748 0.00000 0.01761 2.09202 D11 2.88226 0.00091 0.01690 0.00000 0.01687 2.89913 D12 0.05194 0.00006 0.00122 0.00000 0.00118 0.05312 Item Value Threshold Converged? Maximum Force 0.005003 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.082772 0.001800 NO RMS Displacement 0.032904 0.001200 NO Predicted change in Energy=-5.787848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:29:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071979 -0.108626 0.004424 2 6 0 1.417978 0.003413 0.120115 3 6 0 -0.654194 1.264255 -0.110673 4 1 0 -0.343064 -0.722847 -0.878444 5 1 0 -0.495614 -0.634980 0.880297 6 1 0 1.847117 0.714399 0.834411 7 1 0 2.086219 -0.426981 -0.634651 8 1 0 -0.178115 1.989463 -0.778010 9 1 0 -1.356087 1.648948 0.636566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498636 0.000000 3 C 1.495668 2.436571 0.000000 4 H 1.109148 2.150776 2.152869 0.000000 5 H 1.106196 2.155750 2.148083 1.767529 0.000000 6 H 2.247038 1.095391 2.729850 3.129926 2.703946 7 H 2.273232 1.096110 3.262620 2.459346 3.000698 8 H 2.241751 2.701580 1.094494 2.719177 3.120656 9 H 2.266628 3.266488 1.094993 2.991134 2.452784 6 7 8 9 6 H 0.000000 7 H 1.875649 0.000000 8 H 2.885698 3.314658 0.000000 9 H 3.342611 4.216034 1.872056 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 31.9951692 10.0374074 8.6465084 Leave Link 202 at Wed Mar 18 10:29:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4125581004 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:29:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:29:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:29:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8772 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.843991306372 Leave Link 401 at Wed Mar 18 10:29:25 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.804417754758 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804417754758 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 GapD= 0.165 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.31D-04 MaxDP=7.41D-03 OVMax= 1.72D-02 Cycle 2 Pass 0 IDiag 1: E= -117.805259997769 Delta-E= -0.000842243010 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.805259997769 IErMin= 2 ErrMin= 2.94D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.108D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.68D-03 DE=-8.42D-04 OVMax= 5.39D-03 Cycle 3 Pass 0 IDiag 1: E= -117.805301908346 Delta-E= -0.000041910577 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.805301908346 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 3.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.193D-01 0.866D-01 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.865D-01 0.933D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=7.75D-04 DE=-4.19D-05 OVMax= 2.34D-03 Cycle 4 Pass 0 IDiag 1: E= -117.805304556312 Delta-E= -0.000002647967 Rises=F Damp=F DIIS: error= 8.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.805304556312 IErMin= 4 ErrMin= 8.97D-05 ErrMax= 8.97D-05 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 5.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.223D+00 0.542D+00 0.666D+00 Coeff: 0.149D-01-0.223D+00 0.542D+00 0.666D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.39D-04 DE=-2.65D-06 OVMax= 1.28D-03 Cycle 5 Pass 0 IDiag 1: E= -117.805306033558 Delta-E= -0.000001477245 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.805306033558 IErMin= 5 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 4.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-02-0.893D-01 0.150D+00 0.255D+00 0.678D+00 Coeff: 0.663D-02-0.893D-01 0.150D+00 0.255D+00 0.678D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=7.53D-05 DE=-1.48D-06 OVMax= 2.76D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.805308436186 Delta-E= -0.000002402628 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.805308436186 IErMin= 1 ErrMin= 8.24D-06 ErrMax= 8.24D-06 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=7.53D-05 DE=-2.40D-06 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: E= -117.805308442763 Delta-E= -0.000000006577 Rises=F Damp=F DIIS: error= 7.15D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.805308442763 IErMin= 2 ErrMin= 7.15D-06 ErrMax= 7.15D-06 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D+00 0.534D+00 Coeff: 0.466D+00 0.534D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.09D-05 DE=-6.58D-09 OVMax= 6.19D-05 Cycle 8 Pass 1 IDiag 1: E= -117.805308451101 Delta-E= -0.000000008338 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.805308451101 IErMin= 3 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.183D+00 0.841D+00 Coeff: -0.246D-01 0.183D+00 0.841D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=1.15D-05 DE=-8.34D-09 OVMax= 3.45D-05 Cycle 9 Pass 1 IDiag 1: E= -117.805308451923 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 8.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.805308451923 IErMin= 4 ErrMin= 8.60D-07 ErrMax= 8.60D-07 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.485D-01 0.401D+00 0.595D+00 Coeff: -0.444D-01 0.485D-01 0.401D+00 0.595D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=5.04D-06 DE=-8.22D-10 OVMax= 1.18D-05 Cycle 10 Pass 1 IDiag 1: E= -117.805308452070 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.805308452070 IErMin= 5 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-02-0.450D-01-0.194D+00 0.289D-01 0.120D+01 Coeff: 0.497D-02-0.450D-01-0.194D+00 0.289D-01 0.120D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.77D-06 DE=-1.47D-10 OVMax= 7.79D-06 Cycle 11 Pass 1 IDiag 1: E= -117.805308452098 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.805308452098 IErMin= 6 ErrMin= 9.85D-08 ErrMax= 9.85D-08 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-02-0.193D-01-0.952D-01-0.248D-01 0.416D+00 0.718D+00 Coeff: 0.471D-02-0.193D-01-0.952D-01-0.248D-01 0.416D+00 0.718D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.33D-07 DE=-2.76D-11 OVMax= 9.93D-07 Cycle 12 Pass 1 IDiag 1: E= -117.805308452099 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.805308452099 IErMin= 7 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.485D-03-0.351D-02-0.348D-02-0.792D-02 0.105D+00 Coeff-Com: 0.910D+00 Coeff: 0.472D-03-0.485D-03-0.351D-02-0.348D-02-0.792D-02 0.105D+00 Coeff: 0.910D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=4.66D-08 DE=-1.34D-12 OVMax= 1.61D-07 SCF Done: E(UB+HF-LYP) = -117.805308452 A.U. after 12 cycles Convg = 0.3617D-08 -V/T = 2.0087 S**2 = 0.8548 KE= 1.167917246121D+02 PE=-4.109343798195D+02 EE= 1.069247886549D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8548, after 0.0340 Leave Link 502 at Wed Mar 18 10:29:43 2009, MaxMem= 157286400 cpu: 16.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:29:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:29:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:29:52 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.96594124D-02-4.16513507D-02 8.49831152D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001295544 -0.001461586 -0.002144323 2 6 0.000036702 0.000237623 0.000435251 3 6 0.000547156 0.001695268 0.000916288 4 1 0.001243603 -0.000207157 0.000877004 5 1 -0.001114119 0.000403800 0.000438118 6 1 -0.000663170 -0.002088545 0.000472175 7 1 -0.001198056 0.002158785 0.000147186 8 1 -0.001788812 -0.001118003 -0.001561482 9 1 0.001641151 0.000379814 0.000419783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158785 RMS 0.001181207 Leave Link 716 at Wed Mar 18 10:29:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001745063 RMS 0.000950135 Search for a local minimum. Step number 41 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00020. Iteration 1 RMS(Cart)= 0.03292007 RMS(Int)= 0.00078728 Iteration 2 RMS(Cart)= 0.00073489 RMS(Int)= 0.00038990 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00038990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83201 -0.00171 0.00437 0.00000 0.00437 2.83638 R2 2.82640 0.00074 -0.00489 0.00000 -0.00489 2.82151 R3 2.09599 -0.00089 -0.00373 0.00000 -0.00373 2.09225 R4 2.09041 0.00058 0.00001 0.00000 0.00001 2.09041 R5 2.06999 -0.00131 0.00359 0.00000 0.00359 2.07358 R6 2.07135 -0.00168 -0.00061 0.00000 -0.00061 2.07074 R7 2.06829 -0.00057 -0.00075 0.00000 -0.00075 2.06755 R8 2.06924 -0.00063 0.00229 0.00000 0.00229 2.07153 A1 1.90110 -0.00109 -0.04733 0.00000 -0.04731 1.85379 A2 1.92393 0.00042 0.01683 0.00000 0.01698 1.94091 A3 1.93392 0.00010 0.00712 0.00000 0.00680 1.94072 A4 1.93042 0.00053 0.01501 0.00000 0.01518 1.94560 A5 1.92689 0.00019 0.00943 0.00000 0.00904 1.93594 A6 1.84747 -0.00010 0.00163 0.00000 0.00121 1.84867 A7 2.08101 -0.00011 -0.00103 0.00000 -0.00220 2.07881 A8 2.12187 -0.00012 0.01486 0.00000 0.01369 2.13556 A9 2.05448 0.00023 0.00125 0.00000 0.00006 2.05454 A10 2.07807 0.00016 -0.00692 0.00000 -0.00696 2.07111 A11 2.11705 0.00000 0.00018 0.00000 0.00014 2.11718 A12 2.05118 -0.00001 0.01038 0.00000 0.01034 2.06152 D1 0.83915 0.00087 0.06147 0.00000 0.06171 0.90086 D2 -2.05468 0.00087 -0.00121 0.00000 -0.00109 -2.05578 D3 2.96016 0.00108 0.06053 0.00000 0.06042 3.02058 D4 0.06633 0.00109 -0.00216 0.00000 -0.00239 0.06394 D5 -1.28381 0.00128 0.07675 0.00000 0.07680 -1.20700 D6 2.10555 0.00128 0.01407 0.00000 0.01400 2.11955 D7 0.77191 0.00175 0.03322 0.00000 0.03312 0.80503 D8 -2.07411 0.00116 0.01752 0.00000 0.01741 -2.05669 D9 -1.34515 0.00160 0.03331 0.00000 0.03346 -1.31169 D10 2.09202 0.00101 0.01761 0.00000 0.01776 2.10978 D11 2.89913 0.00129 0.01687 0.00000 0.01684 2.91597 D12 0.05312 0.00070 0.00118 0.00000 0.00113 0.05425 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.085297 0.001800 NO RMS Displacement 0.032918 0.001200 NO Predicted change in Energy=-3.045163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 10:29:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085085 -0.123443 -0.000501 2 6 0 1.404418 0.026894 0.107322 3 6 0 -0.636977 1.259677 -0.108575 4 1 0 -0.362944 -0.740341 -0.876893 5 1 0 -0.499232 -0.646136 0.882081 6 1 0 1.818993 0.707437 0.861666 7 1 0 2.090950 -0.381843 -0.642584 8 1 0 -0.161667 1.961875 -0.799988 9 1 0 -1.316195 1.662923 0.651506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500949 0.000000 3 C 1.493079 2.394506 0.000000 4 H 1.107173 2.163538 2.159971 0.000000 5 H 1.106198 2.162661 2.152323 1.766759 0.000000 6 H 2.249268 1.097290 2.697800 3.143166 2.684537 7 H 2.283456 1.095788 3.228210 2.490987 3.017200 8 H 2.234635 2.649525 1.094100 2.710793 3.121702 9 H 2.265358 3.220941 1.096206 3.003393 2.460152 6 7 8 9 6 H 0.000000 7 H 1.877035 0.000000 8 H 2.873625 3.254546 0.000000 9 H 3.284284 4.179040 1.878601 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 30.9116948 10.3267675 8.8047873 Leave Link 202 at Wed Mar 18 10:29:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5914288425 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Mar 18 10:29:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 10:30:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 10:30:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8521 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.846767916285 Leave Link 401 at Wed Mar 18 10:30:03 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.804725831371 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804725831371 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 GapD= 0.165 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.43D-04 MaxDP=7.41D-03 OVMax= 1.88D-02 Cycle 2 Pass 0 IDiag 1: E= -117.805605317752 Delta-E= -0.000879486381 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.805605317752 IErMin= 2 ErrMin= 3.35D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.79D-03 DE=-8.79D-04 OVMax= 6.55D-03 Cycle 3 Pass 0 IDiag 1: E= -117.805653114565 Delta-E= -0.000047796813 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.805653114565 IErMin= 3 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 3.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.176D-01 0.638D-01 0.954D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.175D-01 0.638D-01 0.954D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=8.36D-04 DE=-4.78D-05 OVMax= 2.90D-03 Cycle 4 Pass 0 IDiag 1: E= -117.805656514320 Delta-E= -0.000003399755 Rises=F Damp=F DIIS: error= 9.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.805656514320 IErMin= 4 ErrMin= 9.50D-05 ErrMax= 9.50D-05 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.235D+00 0.567D+00 0.652D+00 Coeff: 0.160D-01-0.235D+00 0.567D+00 0.652D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=3.83D-04 DE=-3.40D-06 OVMax= 1.62D-03 Cycle 5 Pass 0 IDiag 1: E= -117.805658328202 Delta-E= -0.000001813882 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.805658328202 IErMin= 5 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-02-0.950D-01 0.151D+00 0.253D+00 0.683D+00 Coeff: 0.726D-02-0.950D-01 0.151D+00 0.253D+00 0.683D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=9.07D-05 DE=-1.81D-06 OVMax= 3.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.805652595682 Delta-E= 0.000005732520 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.805652595682 IErMin= 1 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=9.07D-05 DE= 5.73D-06 OVMax= 1.96D-04 Cycle 7 Pass 1 IDiag 1: E= -117.805652606254 Delta-E= -0.000000010572 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.805652606254 IErMin= 2 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D+00 0.515D+00 Coeff: 0.485D+00 0.515D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.67D-05 DE=-1.06D-08 OVMax= 8.48D-05 Cycle 8 Pass 1 IDiag 1: E= -117.805652619355 Delta-E= -0.000000013101 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.805652619355 IErMin= 3 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 4.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-01 0.165D+00 0.869D+00 Coeff: -0.335D-01 0.165D+00 0.869D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=1.66D-05 DE=-1.31D-08 OVMax= 5.39D-05 Cycle 9 Pass 1 IDiag 1: E= -117.805652620858 Delta-E= -0.000000001503 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.805652620858 IErMin= 4 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.237D-01 0.421D+00 0.621D+00 Coeff: -0.660D-01 0.237D-01 0.421D+00 0.621D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=8.40D-06 DE=-1.50D-09 OVMax= 2.09D-05 Cycle 10 Pass 1 IDiag 1: E= -117.805652621208 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.805652621208 IErMin= 5 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-02-0.458D-01-0.208D+00 0.450D-01 0.120D+01 Coeff: 0.565D-02-0.458D-01-0.208D+00 0.450D-01 0.120D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=3.24D-06 DE=-3.51D-10 OVMax= 1.39D-05 Cycle 11 Pass 1 IDiag 1: E= -117.805652621279 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.805652621279 IErMin= 6 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 6.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-02-0.180D-01-0.974D-01-0.126D-01 0.424D+00 0.698D+00 Coeff: 0.557D-02-0.180D-01-0.974D-01-0.126D-01 0.424D+00 0.698D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=4.77D-07 DE=-7.08D-11 OVMax= 1.38D-06 Cycle 12 Pass 1 IDiag 1: E= -117.805652621281 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.805652621281 IErMin= 7 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 7.53D-14 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-04 0.866D-03 0.398D-02-0.103D-02-0.359D-01 0.409D-01 Coeff-Com: 0.991D+00 Coeff: 0.905D-04 0.866D-03 0.398D-02-0.103D-02-0.359D-01 0.409D-01 Coeff: 0.991D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.86D-09 MaxDP=7.41D-08 DE=-1.85D-12 OVMax= 2.43D-07 SCF Done: E(UB+HF-LYP) = -117.805652621 A.U. after 12 cycles Convg = 0.4855D-08 -V/T = 2.0087 S**2 = 0.8215 KE= 1.167856973111D+02 PE=-4.112869549882D+02 EE= 1.071041762133D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8215, after 0.0310 Leave Link 502 at Wed Mar 18 10:30:21 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 10:30:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 10:30:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Mar 18 10:30:30 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.78311133D-02-5.14651684D-02 1.56294334D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004318917 -0.001064546 -0.000576666 2 6 -0.000694525 -0.001488423 0.003613068 3 6 -0.001695803 0.001815607 -0.000056864 4 1 0.001850538 -0.000149500 -0.000180026 5 1 -0.000843067 0.000960066 0.000304099 6 1 -0.001426190 -0.003082650 -0.000718749 7 1 -0.001826241 0.002870882 -0.000993214 8 1 -0.002667398 -0.000658364 -0.001508753 9 1 0.002983771 0.000796929 0.000117105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004318917 RMS 0.001838316 Leave Link 716 at Wed Mar 18 10:30:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003948688 RMS 0.001533327 Search for a local minimum. Step number 42 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00024. Iteration 1 RMS(Cart)= 0.03292862 RMS(Int)= 0.00078493 Iteration 2 RMS(Cart)= 0.00072610 RMS(Int)= 0.00038098 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00038098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83638 -0.00395 0.00437 0.00000 0.00437 2.84075 R2 2.82151 0.00242 -0.00489 0.00000 -0.00489 2.81662 R3 2.09225 -0.00024 -0.00373 0.00000 -0.00373 2.08852 R4 2.09041 0.00010 0.00001 0.00000 0.00001 2.09042 R5 2.07358 -0.00294 0.00359 0.00000 0.00359 2.07717 R6 2.07074 -0.00153 -0.00061 0.00000 -0.00061 2.07013 R7 2.06755 -0.00063 -0.00075 0.00000 -0.00075 2.06680 R8 2.07153 -0.00147 0.00229 0.00000 0.00229 2.07382 A1 1.85379 0.00185 -0.04732 0.00000 -0.04729 1.80650 A2 1.94091 -0.00056 0.01698 0.00000 0.01712 1.95803 A3 1.94072 -0.00107 0.00680 0.00000 0.00649 1.94721 A4 1.94560 -0.00069 0.01518 0.00000 0.01535 1.96095 A5 1.93594 -0.00032 0.00905 0.00000 0.00867 1.94461 A6 1.84867 0.00071 0.00121 0.00000 0.00078 1.84945 A7 2.07881 0.00004 -0.00220 0.00000 -0.00335 2.07546 A8 2.13556 -0.00104 0.01369 0.00000 0.01255 2.14811 A9 2.05454 0.00087 0.00006 0.00000 -0.00109 2.05345 A10 2.07111 0.00098 -0.00697 0.00000 -0.00701 2.06410 A11 2.11718 0.00006 0.00014 0.00000 0.00009 2.11728 A12 2.06152 -0.00092 0.01034 0.00000 0.01029 2.07180 D1 0.90086 0.00109 0.06173 0.00000 0.06194 0.96280 D2 -2.05578 0.00188 -0.00110 0.00000 -0.00095 -2.05673 D3 3.02058 0.00109 0.06043 0.00000 0.06030 3.08088 D4 0.06394 0.00188 -0.00239 0.00000 -0.00260 0.06135 D5 -1.20700 0.00094 0.07682 0.00000 0.07685 -1.13015 D6 2.11955 0.00173 0.01400 0.00000 0.01396 2.13350 D7 0.80503 0.00199 0.03313 0.00000 0.03302 0.83805 D8 -2.05669 0.00165 0.01742 0.00000 0.01730 -2.03939 D9 -1.31169 0.00190 0.03347 0.00000 0.03362 -1.27806 D10 2.10978 0.00156 0.01776 0.00000 0.01791 2.12768 D11 2.91597 0.00166 0.01684 0.00000 0.01681 2.93278 D12 0.05425 0.00132 0.00113 0.00000 0.00109 0.05534 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.087599 0.001800 NO RMS Displacement 0.032919 0.001200 NO Predicted change in Energy=-1.464034D-04 Optimization stopped. -- Number of steps exceeded, NStep= 42 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 -DE/DX = -0.0039 ! ! R2 R(1,3) 1.4905 -DE/DX = 0.0024 ! ! R3 R(1,4) 1.1052 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.1062 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0992 -DE/DX = -0.0029 ! ! R6 R(2,7) 1.0955 -DE/DX = -0.0015 ! ! R7 R(3,8) 1.0937 -DE/DX = -0.0006 ! ! R8 R(3,9) 1.0974 -DE/DX = -0.0015 ! ! A1 A(2,1,3) 103.5046 -DE/DX = 0.0018 ! ! A2 A(2,1,4) 112.1868 -DE/DX = -0.0006 ! ! A3 A(2,1,5) 111.567 -DE/DX = -0.0011 ! ! A4 A(3,1,4) 112.3543 -DE/DX = -0.0007 ! ! A5 A(3,1,5) 111.4177 -DE/DX = -0.0003 ! ! A6 A(4,1,5) 105.9658 -DE/DX = 0.0007 ! ! A7 A(1,2,6) 118.9149 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.0776 -DE/DX = -0.001 ! ! A9 A(6,2,7) 117.6539 -DE/DX = 0.0009 ! ! A10 A(1,3,8) 118.264 -DE/DX = 0.001 ! ! A11 A(1,3,9) 121.3109 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 118.7056 -DE/DX = -0.0009 ! ! D1 D(3,1,2,6) 55.1645 -DE/DX = 0.0011 ! ! D2 D(3,1,2,7) -117.842 -DE/DX = 0.0019 ! ! D3 D(4,1,2,6) 176.5215 -DE/DX = 0.0011 ! ! D4 D(4,1,2,7) 3.515 -DE/DX = 0.0019 ! ! D5 D(5,1,2,6) -64.7527 -DE/DX = 0.0009 ! ! D6 D(5,1,2,7) 122.2408 -DE/DX = 0.0017 ! ! D7 D(2,1,3,8) 48.0165 -DE/DX = 0.002 ! ! D8 D(2,1,3,9) -116.8486 -DE/DX = 0.0016 ! ! D9 D(4,1,3,8) -73.2277 -DE/DX = 0.0019 ! ! D10 D(4,1,3,9) 121.9072 -DE/DX = 0.0016 ! ! D11 D(5,1,3,8) 168.0357 -DE/DX = 0.0017 ! ! D12 D(5,1,3,9) 3.1706 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.645 Angstoms. Leave Link 103 at Wed Mar 18 10:30:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085085 -0.123443 -0.000501 2 6 0 1.404418 0.026894 0.107322 3 6 0 -0.636977 1.259677 -0.108575 4 1 0 -0.362944 -0.740341 -0.876893 5 1 0 -0.499232 -0.646136 0.882081 6 1 0 1.818993 0.707437 0.861666 7 1 0 2.090950 -0.381843 -0.642584 8 1 0 -0.161667 1.961875 -0.799988 9 1 0 -1.316195 1.662923 0.651506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500949 0.000000 3 C 1.493079 2.394506 0.000000 4 H 1.107173 2.163538 2.159971 0.000000 5 H 1.106198 2.162661 2.152323 1.766759 0.000000 6 H 2.249268 1.097290 2.697800 3.143166 2.684537 7 H 2.283456 1.095788 3.228210 2.490987 3.017200 8 H 2.234635 2.649525 1.094100 2.710793 3.121702 9 H 2.265358 3.220941 1.096206 3.003393 2.460152 6 7 8 9 6 H 0.000000 7 H 1.877035 0.000000 8 H 2.873625 3.254546 0.000000 9 H 3.284284 4.179040 1.878601 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 30.9116948 10.3267675 8.8047873 Leave Link 202 at Wed Mar 18 10:30:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19772 -10.19585 -10.18292 -0.78241 -0.64272 Alpha occ. eigenvalues -- -0.57117 -0.45853 -0.43471 -0.38879 -0.37632 Alpha occ. eigenvalues -- -0.34356 -0.20670 Alpha virt. eigenvalues -- -0.04969 0.07607 0.09777 0.10731 0.11501 Alpha virt. eigenvalues -- 0.14424 0.18017 0.24253 0.24840 0.41903 Alpha virt. eigenvalues -- 0.44501 0.45160 0.48044 0.48677 0.52833 Alpha virt. eigenvalues -- 0.55213 0.58943 0.62404 0.64713 0.65532 Alpha virt. eigenvalues -- 0.65888 0.67623 0.68119 0.83483 0.88369 Alpha virt. eigenvalues -- 0.89790 0.93346 0.99211 1.15005 1.18629 Alpha virt. eigenvalues -- 1.26261 1.34616 1.38734 1.44676 1.48284 Alpha virt. eigenvalues -- 1.50195 1.53468 1.57223 1.62007 1.64498 Alpha virt. eigenvalues -- 1.67842 1.69570 1.71975 1.75129 1.78857 Alpha virt. eigenvalues -- 1.79437 1.87808 1.95642 2.00710 2.08137 Alpha virt. eigenvalues -- 2.15314 2.18420 2.22737 2.25271 2.37771 Alpha virt. eigenvalues -- 2.39491 2.47764 2.57304 2.69746 2.75014 Beta occ. eigenvalues -- -10.19772 -10.19492 -10.18378 -0.78270 -0.64197 Beta occ. eigenvalues -- -0.57135 -0.45863 -0.43487 -0.38901 -0.37642 Beta occ. eigenvalues -- -0.34363 -0.20684 Beta virt. eigenvalues -- -0.04918 0.07631 0.09750 0.10832 0.11426 Beta virt. eigenvalues -- 0.14428 0.18016 0.24362 0.24735 0.41821 Beta virt. eigenvalues -- 0.44309 0.45365 0.48312 0.48559 0.52733 Beta virt. eigenvalues -- 0.55172 0.58952 0.62393 0.64691 0.65547 Beta virt. eigenvalues -- 0.65849 0.67666 0.68082 0.83437 0.88507 Beta virt. eigenvalues -- 0.89037 0.93596 0.99856 1.14820 1.18678 Beta virt. eigenvalues -- 1.26254 1.34596 1.38752 1.44701 1.48228 Beta virt. eigenvalues -- 1.50180 1.53617 1.57109 1.62228 1.64346 Beta virt. eigenvalues -- 1.67189 1.70009 1.72201 1.75272 1.78526 Beta virt. eigenvalues -- 1.79552 1.87661 1.95642 2.00740 2.08160 Beta virt. eigenvalues -- 2.15253 2.18460 2.22726 2.25198 2.37713 Beta virt. eigenvalues -- 2.39515 2.47742 2.57295 2.69695 2.75026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484003 0.442656 0.445894 0.367235 0.366470 -0.033189 2 C 0.442656 4.982101 -0.054551 -0.018344 -0.034256 0.390059 3 C 0.445894 -0.054551 4.976694 -0.036026 -0.017667 -0.000069 4 H 0.367235 -0.018344 -0.036026 0.702958 -0.041161 0.008501 5 H 0.366470 -0.034256 -0.017667 -0.041161 0.703411 -0.005679 6 H -0.033189 0.390059 -0.000069 0.008501 -0.005679 0.652906 7 H -0.022382 0.379445 0.004554 -0.013676 0.007045 -0.045664 8 H -0.034683 -0.000158 0.390175 -0.004495 0.008813 -0.001773 9 H -0.022780 0.005003 0.377819 0.007216 -0.014612 0.002160 7 8 9 1 C -0.022382 -0.034683 -0.022780 2 C 0.379445 -0.000158 0.005003 3 C 0.004554 0.390175 0.377819 4 H -0.013676 -0.004495 0.007216 5 H 0.007045 0.008813 -0.014612 6 H -0.045664 -0.001773 0.002160 7 H 0.662062 0.002384 -0.000487 8 H 0.002384 0.653460 -0.045053 9 H -0.000487 -0.045053 0.664951 Mulliken atomic charges: 1 1 C 0.006774 2 C -0.091957 3 C -0.086822 4 H 0.027792 5 H 0.027636 6 H 0.032747 7 H 0.026719 8 H 0.031330 9 H 0.025782 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062201 2 C -0.032491 3 C -0.029710 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000466 -0.050816 0.051240 -0.004604 0.003448 0.000950 2 C -0.050816 0.981244 -0.001542 0.008683 -0.019789 0.010719 3 C 0.051240 -0.001542 -0.975750 0.019901 -0.007591 -0.006017 4 H -0.004604 0.008683 0.019901 -0.055913 0.001270 -0.000968 5 H 0.003448 -0.019789 -0.007591 0.001270 0.049716 0.000674 6 H 0.000950 0.010719 -0.006017 -0.000968 0.000674 -0.045817 7 H 0.000503 0.013040 -0.002316 -0.001514 0.000193 0.001807 8 H -0.000908 0.006567 -0.010652 -0.000632 0.000983 -0.000028 9 H -0.000579 0.002712 -0.013358 -0.000263 0.001706 0.000003 7 8 9 1 C 0.000503 -0.000908 -0.000579 2 C 0.013040 0.006567 0.002712 3 C -0.002316 -0.010652 -0.013358 4 H -0.001514 -0.000632 -0.000263 5 H 0.000193 0.000983 0.001706 6 H 0.001807 -0.000028 0.000003 7 H -0.055160 -0.000065 -0.000007 8 H -0.000065 0.044472 -0.001752 9 H -0.000007 -0.001752 0.054746 Mulliken atomic spin densities: 1 1 C -0.000300 2 C 0.950818 3 C -0.946085 4 H -0.034039 5 H 0.030610 6 H -0.038678 7 H -0.043518 8 H 0.037984 9 H 0.043208 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 209.4874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0453 Y= -0.1308 Z= 0.0397 Tot= 0.1440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7756 YY= -20.5718 ZZ= -20.0408 XY= 0.3039 XZ= -1.0071 YZ= 0.6408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3129 YY= -0.1091 ZZ= 0.4220 XY= 0.3039 XZ= -1.0071 YZ= 0.6408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5620 YYY= -24.4443 ZZZ= -0.0336 XYY= -5.6130 XXY= -8.3369 XXZ= 0.5487 XZZ= -4.7624 YZZ= -8.2252 YYZ= -0.5225 XYZ= 0.2082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.8799 YYYY= -112.0578 ZZZZ= -39.3736 XXXY= 15.4818 XXXZ= -5.3866 YYYX= 15.0747 YYYZ= -0.0909 ZZZX= -2.9923 ZZZY= 1.8184 XXYY= -43.2899 XXZZ= -29.7928 YYZZ= -23.9731 XXYZ= 4.5372 YYXZ= -2.2172 ZZXY= 5.8829 N-N= 6.959142884249D+01 E-N=-4.112869560206D+02 KE= 1.167856973111D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00012 -0.06845 -0.02442 -0.02283 2 C(13) 0.06903 38.80322 13.84595 12.94336 3 C(13) -0.07032 -39.52633 -14.10398 -13.18456 4 H(1) -0.01709 -38.20347 -13.63195 -12.74331 5 H(1) 0.01536 34.33643 12.25209 11.45340 6 H(1) -0.01154 -25.78041 -9.19909 -8.59942 7 H(1) -0.01370 -30.61256 -10.92332 -10.21125 8 H(1) 0.01121 25.05988 8.94199 8.35908 9 H(1) 0.01342 29.99835 10.70416 10.00637 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010485 -0.009963 -0.000522 2 Atom -0.518419 0.466616 0.051803 3 Atom -0.311253 0.431545 -0.120292 4 Atom 0.015216 -0.017360 0.002143 5 Atom 0.020046 -0.018087 -0.001959 6 Atom -0.056883 0.028226 0.028656 7 Atom -0.018124 -0.003331 0.021455 8 Atom 0.009038 0.015076 -0.024114 9 Atom -0.020100 0.044718 -0.024618 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007346 -0.006249 -0.007706 2 Atom -0.125429 0.104808 -0.706617 3 Atom -0.286640 -0.695717 -0.215817 4 Atom 0.012315 0.009941 -0.004155 5 Atom 0.006130 -0.008166 0.007205 6 Atom 0.027366 0.031408 0.027440 7 Atom -0.033649 -0.050463 0.003139 8 Atom -0.054316 0.010945 0.038603 9 Atom 0.013794 0.025735 -0.040771 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0148 -1.988 -0.710 -0.663 -0.1580 0.8964 0.4141 1 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 0.5465 -0.2699 0.7927 Bcc 0.0170 2.285 0.815 0.762 0.8224 0.3516 -0.4473 Baa -0.5371 -72.070 -25.716 -24.040 0.9841 -0.0021 -0.1777 2 C(13) Bbb -0.4760 -63.869 -22.790 -21.304 0.1426 0.6058 0.7827 Bcc 1.0130 135.939 48.507 45.345 -0.1060 0.7956 -0.5964 Baa -1.0071 -135.139 -48.221 -45.077 0.7341 0.2415 0.6347 3 C(13) Bbb 0.4733 63.510 22.662 21.185 -0.4934 -0.4525 0.7428 Bcc 0.5338 71.628 25.559 23.893 -0.4666 0.8584 0.2130 Baa -0.0236 -12.579 -4.488 -4.196 -0.3551 0.8915 0.2813 4 H(1) Bbb 0.0009 0.454 0.162 0.151 -0.2764 -0.3875 0.8795 Bcc 0.0227 12.125 4.327 4.044 0.8930 0.2346 0.3840 Baa -0.0226 -12.079 -4.310 -4.029 -0.2040 0.8967 -0.3929 5 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.2190 0.4330 0.8744 Bcc 0.0231 12.312 4.393 4.107 0.9542 0.0923 -0.2847 Baa -0.0706 -37.691 -13.449 -12.572 0.9494 -0.1944 -0.2466 6 H(1) Bbb 0.0011 0.577 0.206 0.193 -0.0301 0.7254 -0.6876 Bcc 0.0696 37.114 13.243 12.380 0.3125 0.6603 0.6829 Baa -0.0644 -34.353 -12.258 -11.459 0.7916 0.4131 0.4502 7 H(1) Bbb 0.0009 0.480 0.171 0.160 -0.1539 0.8479 -0.5073 Bcc 0.0635 33.874 12.087 11.299 -0.5913 0.3323 0.7348 Baa -0.0701 -37.387 -13.341 -12.471 -0.4992 -0.6013 0.6239 8 H(1) Bbb -0.0013 -0.713 -0.254 -0.238 0.6106 0.2669 0.7456 Bcc 0.0714 38.100 13.595 12.709 -0.6149 0.7532 0.2339 Baa -0.0632 -33.717 -12.031 -11.247 -0.5605 0.3544 0.7485 9 H(1) Bbb -0.0004 -0.220 -0.079 -0.074 0.8279 0.2150 0.5181 Bcc 0.0636 33.938 12.110 11.320 0.0227 0.9100 -0.4139 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 18 10:30:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g03_e01/g03/l9999.exe at Wed Mar 18 10:30:38 2009. Job cpu time: 0 days 0 hours 26 minutes 35.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1