Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2413902.cx1/Gau-4010.inp -scrdir=/tmp/pbs.2413902.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 4011. 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 16-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- #p opt=readfc guess=read freq geom=check ub3lyp/cc-pvdz ------------------------------------------------------- 1/10=3,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,40=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//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Mar 16 09:52:26 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_intchk1.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 Mon Mar 16 09:52:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk1.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=3.00D-01 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 Mon Mar 16 09:52:29 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 -0.006164 -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 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002880 -0.514309 0.003552 2 6 0 1.266326 0.277369 0.009306 3 6 0 -1.265768 0.268604 -0.022147 4 1 0 0.009500 -1.223210 -0.857053 5 1 0 0.000142 -1.199386 0.883260 6 1 0 1.237035 1.327382 0.307767 7 1 0 2.215914 -0.213795 -0.218046 8 1 0 -1.266515 1.331798 -0.275655 9 1 0 -2.216704 -0.212775 0.215461 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7878975 9.4765895 8.0085181 Leave Link 202 at Mon Mar 16 09:52:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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 Mon Mar 16 09:52:32 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 Mon Mar 16 09:52:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:52:34 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_intchk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9835 Leave Link 401 at Mon Mar 16 09:52:35 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.803131867015 DIIS: error= 2.56D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803131867015 IErMin= 1 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.68D-13 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=5.48D-09 MaxDP=1.25D-07 OVMax= 1.56D-07 SCF Done: E(UB+HF-LYP) = -117.803131867 A.U. after 1 cycles Convg = 0.5478D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168086160784D+02 PE=-4.103441170764D+02 EE= 1.066281085827D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Leave Link 502 at Mon Mar 16 09:52:39 2009, MaxMem= 157286400 cpu: 2.5 (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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19896 -10.19099 -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 0.07272 0.09762 0.10950 0.12623 Alpha virt. eigenvalues -- 0.13931 0.16563 0.22613 0.28659 0.41200 Alpha virt. eigenvalues -- 0.42539 0.48460 0.48593 0.50876 0.53693 Alpha virt. eigenvalues -- 0.54997 0.57270 0.63464 0.64626 0.65917 Alpha virt. eigenvalues -- 0.66512 0.67890 0.69288 0.85689 0.87925 Alpha virt. eigenvalues -- 0.91153 0.95861 0.98201 1.01775 1.26112 Alpha virt. eigenvalues -- 1.30812 1.34771 1.39429 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 1.95366 2.04801 2.06862 Alpha virt. eigenvalues -- 2.15429 2.17954 2.20248 2.23193 2.39130 Alpha virt. eigenvalues -- 2.43929 2.52698 2.57440 2.61945 2.80786 Beta occ. eigenvalues -- -10.19895 -10.19072 -10.17724 -0.77953 -0.64986 Beta occ. eigenvalues -- -0.56700 -0.45112 -0.43055 -0.40590 -0.36226 Beta occ. eigenvalues -- -0.35663 -0.20249 Beta virt. eigenvalues -- -0.04769 0.07295 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 0.48677 0.50939 0.53775 Beta virt. eigenvalues -- 0.54845 0.57305 0.63481 0.64618 0.65920 Beta virt. eigenvalues -- 0.66501 0.67900 0.69275 0.85646 0.87803 Beta virt. eigenvalues -- 0.91217 0.95625 0.99007 1.01273 1.26145 Beta virt. eigenvalues -- 1.30892 1.34827 1.39197 1.42250 1.44818 Beta virt. eigenvalues -- 1.47429 1.48978 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 1.95274 2.04693 2.07105 Beta virt. eigenvalues -- 2.15353 2.17981 2.20470 2.22948 2.39159 Beta virt. eigenvalues -- 2.43918 2.52707 2.57213 2.62197 2.80764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.505542 0.446186 0.444849 0.366790 0.366137 -0.034911 2 C 0.446186 4.975073 -0.052892 -0.027142 -0.041351 0.393340 3 C 0.444849 -0.052892 4.978491 -0.041208 -0.027070 -0.007988 4 H 0.366790 -0.027142 -0.041208 0.700399 -0.038908 0.007413 5 H 0.366137 -0.041351 -0.027070 -0.038908 0.701162 0.002179 6 H -0.034911 0.393340 -0.007988 0.007413 0.002179 0.652960 7 H -0.013813 0.374736 0.005390 -0.007226 0.000418 -0.043321 8 H -0.034739 -0.007916 0.394845 0.002740 0.007028 0.003342 9 H -0.013423 0.005328 0.375310 0.000233 -0.006996 0.000467 7 8 9 1 C -0.013813 -0.034739 -0.013423 2 C 0.374736 -0.007916 0.005328 3 C 0.005390 0.394845 0.375310 4 H -0.007226 0.002740 0.000233 5 H 0.000418 0.007028 -0.006996 6 H -0.043321 0.003342 0.000467 7 H 0.663002 0.000469 -0.000415 8 H 0.000469 0.652471 -0.044504 9 H -0.000415 -0.044504 0.664142 Mulliken atomic charges: 1 1 C -0.032618 2 C -0.065363 3 C -0.069726 4 H 0.036909 5 H 0.037400 6 H 0.026519 7 H 0.020759 8 H 0.026264 9 H 0.019858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041691 2 C -0.018086 3 C -0.023605 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 0.000655 -0.040879 0.041018 -0.002559 0.002158 0.000523 2 C -0.040879 1.111745 0.000003 -0.012293 -0.035815 0.008822 3 C 0.041018 0.000003 -1.111619 0.035132 0.012918 -0.001611 4 H -0.002559 -0.012293 0.035132 -0.043656 0.000506 -0.000937 5 H 0.002158 -0.035815 0.012918 0.000506 0.042457 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 -0.000533 0.001586 -0.008743 -0.000495 0.000976 -0.000066 9 H 0.001676 0.000235 -0.009803 -0.000739 0.001149 -0.000047 7 8 9 1 C -0.001704 -0.000533 0.001676 2 C 0.009493 0.001586 0.000235 3 C -0.000195 -0.008743 -0.009803 4 H -0.000746 -0.000495 -0.000739 5 H 0.000415 0.000976 0.001149 6 H 0.002791 -0.000066 -0.000047 7 H -0.050445 0.000028 -0.000002 8 H 0.000028 0.051767 -0.002789 9 H -0.000002 -0.002789 0.050709 Mulliken atomic spin densities: 1 1 C 0.000353 2 C 1.042896 3 C -1.042900 4 H -0.025786 5 H 0.025207 6 H -0.041522 7 H -0.040365 8 H 0.041730 9 H 0.040388 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 199.0730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0048 Y= -0.3925 Z= 0.0480 Tot= 0.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3738 YY= -19.2420 ZZ= -21.5158 XY= -0.0815 XZ= -0.2794 YZ= 0.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0034 YY= 1.1352 ZZ= -1.1386 XY= -0.0815 XZ= -0.2794 YZ= 0.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0212 YYY= 0.6266 ZZZ= 0.1098 XYY= -0.0609 XXY= -1.5750 XXZ= 0.0576 XZZ= 0.0306 YZZ= -1.2999 YYZ= 0.0568 XYZ= 0.9114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5905 YYYY= -61.6751 ZZZZ= -31.5887 XXXY= -0.4215 XXXZ= -3.3068 YYYX= -0.1861 YYYZ= 0.1442 ZZZX= -0.2116 ZZZY= 0.0311 XXYY= -41.0125 XXZZ= -39.4778 YYZZ= -15.4134 XXYZ= 0.0625 YYXZ= 0.8551 ZZXY= -0.0171 N-N= 6.910426054836D+01 E-N=-4.103441172059D+02 KE= 1.168086160784D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00014 0.07638 0.02725 0.02548 2 C(13) 0.11883 66.79374 23.83367 22.27999 3 C(13) -0.11666 -65.57394 -23.39841 -21.87311 4 H(1) -0.01227 -27.41593 -9.78269 -9.14497 5 H(1) 0.01191 26.61421 9.49661 8.87755 6 H(1) -0.01295 -28.95357 -10.33135 -9.65787 7 H(1) -0.01291 -28.85525 -10.29627 -9.62508 8 H(1) 0.01305 29.15977 10.40493 9.72665 9 H(1) 0.01287 28.75852 10.26175 9.59281 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000135 0.000613 -0.000478 2 Atom -0.530338 -0.431028 0.961366 3 Atom 0.532239 0.444327 -0.976567 4 Atom -0.002366 0.001620 0.000745 5 Atom 0.001930 -0.001434 -0.000496 6 Atom -0.080068 0.071213 0.008856 7 Atom 0.031895 -0.033177 0.001282 8 Atom 0.080285 -0.073325 -0.006960 9 Atom -0.032670 0.034841 -0.002171 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.026379 -0.001483 -0.007671 2 Atom -0.052266 0.189353 -0.383435 3 Atom -0.048913 -0.187083 -0.357797 4 Atom 0.022485 0.008333 -0.000221 5 Atom 0.021875 -0.008556 -0.000259 6 Atom -0.013848 0.006112 0.019984 7 Atom -0.059709 -0.017904 -0.002961 8 Atom -0.009398 -0.007522 0.016515 9 Atom -0.058924 0.018446 -0.002031 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.6878 0.7065 0.1667 1 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.2762 0.0424 0.9602 Bcc 0.0281 3.773 1.346 1.259 0.6713 0.7064 -0.2243 Baa -0.5547 -74.436 -26.561 -24.829 0.9835 0.1612 -0.0821 2 C(13) Bbb -0.5292 -71.009 -25.338 -23.686 -0.1346 0.9554 0.2629 Bcc 1.0839 145.445 51.898 48.515 0.1208 -0.2475 0.9613 Baa -1.0847 -145.555 -51.938 -48.552 0.1187 0.2298 0.9660 3 C(13) Bbb 0.5286 70.939 25.313 23.663 0.1582 0.9560 -0.2469 Bcc 0.5560 74.616 26.625 24.889 0.9802 -0.1821 -0.0771 Baa -0.0246 -13.100 -4.675 -4.370 0.7339 -0.6326 -0.2473 4 H(1) Bbb 0.0010 0.530 0.189 0.177 0.0188 -0.3450 0.9384 Bcc 0.0236 12.570 4.485 4.193 0.6789 0.6934 0.2413 Baa -0.0231 -12.350 -4.407 -4.120 -0.6835 0.6856 -0.2504 5 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.0216 0.3619 0.9320 Bcc 0.0239 12.774 4.558 4.261 0.7296 0.6316 -0.2621 Baa -0.0820 -43.767 -15.617 -14.599 0.9909 0.1011 -0.0889 6 H(1) Bbb 0.0041 2.192 0.782 0.731 0.1127 -0.2622 0.9584 Bcc 0.0779 41.575 14.835 13.868 -0.0736 0.9597 0.2712 Baa -0.0706 -37.657 -13.437 -12.561 0.5179 0.8397 0.1636 7 H(1) Bbb 0.0004 0.205 0.073 0.068 0.0886 -0.2429 0.9660 Bcc 0.0702 37.452 13.364 12.493 0.8509 -0.4857 -0.2002 Baa -0.0776 -41.382 -14.766 -13.804 0.0474 0.9737 -0.2227 8 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.1105 0.2165 0.9700 Bcc 0.0817 43.586 15.553 14.539 0.9927 -0.0706 -0.0974 Baa -0.0701 -37.428 -13.355 -12.485 0.8530 0.4745 -0.2173 9 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.1115 0.2410 0.9641 Bcc 0.0707 37.719 13.459 12.582 -0.5099 0.8466 -0.1527 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 16 09:52:41 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 Mon Mar 16 09:52:42 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 Mon Mar 16 09:52:43 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 Mon Mar 16 09:52:49 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.87213032D-03-1.54412394D-01 1.88717294D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172286 0.000151301 -0.001060230 2 6 -0.003857276 0.000002531 -0.001017441 3 6 0.000324692 -0.000169232 0.001808050 4 1 0.000674255 -0.000828058 0.000048418 5 1 -0.001225381 0.000254033 0.000302344 6 1 0.003292255 -0.001567543 -0.000054181 7 1 0.001443383 0.002137966 0.000748941 8 1 -0.000446061 -0.000078355 -0.000473446 9 1 -0.000033580 0.000097357 -0.000302455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857276 RMS 0.001281482 Leave Link 716 at Mon Mar 16 09:52:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004131842 RMS 0.001085182 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=-6.38479708D-04. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.05302412 RMS(Int)= 0.00232570 Iteration 2 RMS(Cart)= 0.00230291 RMS(Int)= 0.00014230 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00014226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00088 0.00000 0.00016 0.00016 2.81774 R2 2.81758 -0.00007 0.00000 0.00022 0.00022 2.81780 R3 2.10704 0.00018 0.00000 0.00005 0.00005 2.10709 R4 2.10704 0.00050 0.00000 -0.00026 -0.00026 2.10678 R5 2.06358 0.00027 0.00000 0.00062 0.00062 2.06420 R6 2.06547 -0.00122 0.00000 -0.00072 -0.00072 2.06475 R7 2.06547 -0.00019 0.00000 -0.00028 -0.00028 2.06519 R8 2.06358 -0.00003 0.00000 -0.00002 -0.00002 2.06356 A1 2.02892 0.00064 0.00000 -0.00322 -0.00322 2.02570 A2 1.91297 -0.00106 0.00000 -0.00490 -0.00489 1.90807 A3 1.90210 0.00087 0.00000 0.00539 0.00538 1.90748 A4 1.90244 0.00083 0.00000 0.00526 0.00525 1.90769 A5 1.91148 -0.00128 0.00000 -0.00427 -0.00426 1.90722 A6 1.79091 -0.00009 0.00000 0.00241 0.00242 1.79333 A7 2.08160 0.00332 0.00000 0.00949 0.00943 2.09104 A8 2.09069 0.00081 0.00000 0.00601 0.00596 2.09665 A9 2.10860 -0.00413 0.00000 -0.01681 -0.01687 2.09173 A10 2.11221 0.00028 0.00000 -0.00218 -0.00264 2.10957 A11 2.10103 0.00000 0.00000 0.00225 0.00179 2.10282 A12 2.06994 -0.00028 0.00000 0.00003 -0.00043 2.06951 D1 0.33372 -0.00023 0.00000 0.08199 0.08198 0.41570 D2 -2.87997 -0.00043 0.00000 0.06073 0.06073 -2.81924 D3 2.50012 0.00050 0.00000 0.08254 0.08254 2.58266 D4 -0.71357 0.00029 0.00000 0.06128 0.06129 -0.65228 D5 -1.83582 0.00029 0.00000 0.08567 0.08567 -1.75015 D6 1.23368 0.00009 0.00000 0.06442 0.06442 1.29810 D7 0.25916 0.00005 0.00000 0.11982 0.11981 0.37897 D8 -2.88032 -0.00045 0.00000 0.06252 0.06252 -2.81780 D9 -1.91265 0.00031 0.00000 0.12447 0.12446 -1.78819 D10 1.23106 -0.00020 0.00000 0.06716 0.06717 1.29823 D11 2.42386 0.00064 0.00000 0.12108 0.12108 2.54494 D12 -0.71561 0.00014 0.00000 0.06378 0.06379 -0.65182 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.184231 0.001800 NO RMS Displacement 0.052922 0.001200 NO Predicted change in Energy=-2.352870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:52:52 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 -0.007433 -0.010496 0.001117 2 6 0 1.483552 0.002809 0.011704 3 6 0 -0.674532 1.323073 0.000272 4 1 0 -0.364950 -0.602019 -0.873848 5 1 0 -0.376605 -0.606132 0.868207 6 1 0 2.016038 0.873595 0.400764 7 1 0 2.042091 -0.887713 -0.286316 8 1 0 -0.143561 2.215437 -0.340425 9 1 0 -1.722339 1.418491 0.292558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491083 0.000000 3 C 1.491116 2.529932 0.000000 4 H 1.115026 2.137050 2.136798 0.000000 5 H 1.114861 2.136491 2.136329 1.742099 0.000000 6 H 2.244052 1.092326 2.757098 3.077527 2.851813 7 H 2.247817 1.092617 3.514221 2.494126 2.694866 8 H 2.256094 2.768973 1.092849 2.876041 3.078369 9 H 2.251187 3.515789 1.091987 2.699160 2.498293 6 7 8 9 6 H 0.000000 7 H 1.890758 0.000000 8 H 2.648352 3.795991 0.000000 9 H 3.779429 4.452484 1.878386 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001728 -0.515205 0.001697 2 6 0 1.264962 0.276902 0.013184 3 6 0 -1.264751 0.271563 -0.019620 4 1 0 0.014210 -1.217134 -0.864572 5 1 0 -0.008327 -1.205178 0.877340 6 1 0 1.259471 1.302327 0.389546 7 1 0 2.209546 -0.192978 -0.271049 8 1 0 -1.276645 1.305545 -0.373257 9 1 0 -2.209890 -0.192138 0.270430 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6483611 9.4538840 8.0308531 Leave Link 202 at Mon Mar 16 09:52:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0902702127 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 Mon Mar 16 09:52:54 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 Mon Mar 16 09:52:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:52:57 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9840 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= -117.831037397219 Leave Link 401 at Mon Mar 16 09:52:58 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.801043612563 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801043612563 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 Gap= 0.194 Goal= None Shift= 0.000 GapD= 0.194 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.04D-04 MaxDP=2.15D-02 OVMax= 2.49D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803174656443 Delta-E= -0.002131043879 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803174656443 IErMin= 2 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: -0.125D+00 0.113D+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=2.08D-04 MaxDP=3.18D-03 DE=-2.13D-03 OVMax= 7.97D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803294688715 Delta-E= -0.000120032272 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803294688715 IErMin= 3 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 7.26D-06 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.521D-02-0.220D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.520D-02-0.219D+00 0.121D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.47D-05 MaxDP=1.27D-03 DE=-1.20D-04 OVMax= 2.16D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803301274799 Delta-E= -0.000006586084 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803301274799 IErMin= 4 ErrMin= 9.70D-05 ErrMax= 9.70D-05 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 7.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.177D+00 0.565D+00 0.602D+00 Coeff: 0.106D-01-0.177D+00 0.565D+00 0.602D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.45D-04 DE=-6.59D-06 OVMax= 3.32D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803302193658 Delta-E= -0.000000918860 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803302193658 IErMin= 5 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.197D-01 0.190D-01 0.168D+00 0.830D+00 Coeff: 0.200D-02-0.197D-01 0.190D-01 0.168D+00 0.830D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=5.01D-05 DE=-9.19D-07 OVMax= 6.83D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803360069596 Delta-E= -0.000057875938 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803360069596 IErMin= 1 ErrMin= 8.56D-06 ErrMax= 8.56D-06 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 3.28D-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=3.07D-06 MaxDP=5.01D-05 DE=-5.79D-05 OVMax= 4.21D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803360079273 Delta-E= -0.000000009676 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803360079273 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 8.04D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D+00 0.723D+00 Coeff: 0.277D+00 0.723D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=1.42D-05 DE=-9.68D-09 OVMax= 1.63D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803360080939 Delta-E= -0.000000001666 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803360080939 IErMin= 3 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 8.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-02 0.327D+00 0.681D+00 Coeff: -0.852D-02 0.327D+00 0.681D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=6.17D-06 DE=-1.67D-09 OVMax= 6.50D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803360081446 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803360081446 IErMin= 4 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 9.05D-11 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.931D-01 0.267D+00 0.657D+00 Coeff: -0.172D-01 0.931D-01 0.267D+00 0.657D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.26D-08 MaxDP=9.25D-07 DE=-5.07D-10 OVMax= 1.91D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803360081475 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803360081475 IErMin= 5 ErrMin= 9.93D-08 ErrMax= 9.93D-08 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 9.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.261D-01-0.624D-01-0.139D-01 0.110D+01 Coeff: 0.138D-02-0.261D-01-0.624D-01-0.139D-01 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=5.18D-07 DE=-2.83D-11 OVMax= 8.45D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803360081476 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803360081476 IErMin= 6 ErrMin= 3.92D-08 ErrMax= 3.92D-08 EMaxC= 1.00D-01 BMatC= 7.17D-13 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.188D-01-0.470D-01-0.609D-01 0.431D+00 0.694D+00 Coeff: 0.174D-02-0.188D-01-0.470D-01-0.609D-01 0.431D+00 0.694D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.45D-09 MaxDP=1.60D-07 DE=-1.62D-12 OVMax= 1.89D-07 SCF Done: E(UB+HF-LYP) = -117.803360081 A.U. after 11 cycles Convg = 0.8452D-08 -V/T = 2.0085 S**2 = 0.9825 KE= 1.168081175633D+02 PE=-4.103152827114D+02 EE= 1.066135348539D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9825, after 0.0522 Leave Link 502 at Mon Mar 16 09:53:14 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 Mon Mar 16 09:53:15 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 Mon Mar 16 09:53:16 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 Mon Mar 16 09:53:22 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.15192913D-03-1.57460670D-01 9.49365973D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201005 -0.000039115 -0.000668319 2 6 -0.002255688 0.000087622 -0.000540929 3 6 0.000273900 -0.000094971 0.000988545 4 1 0.000443218 -0.000462450 0.000024219 5 1 -0.000740750 0.000178517 0.000189240 6 1 0.001950864 -0.000965256 -0.000053187 7 1 0.000856117 0.001257059 0.000483331 8 1 -0.000300592 -0.000049863 -0.000315122 9 1 -0.000026063 0.000088458 -0.000107779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255688 RMS 0.000756820 Leave Link 716 at Mon Mar 16 09:53:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002462127 RMS 0.000643249 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= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.978 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.07474235 RMS(Int)= 0.00465086 Iteration 2 RMS(Cart)= 0.00456912 RMS(Int)= 0.00048625 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00048606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81774 0.00055 0.00022 0.00000 0.00022 2.81796 R2 2.81780 -0.00003 0.00031 0.00000 0.00031 2.81811 R3 2.10709 0.00008 0.00007 0.00000 0.00007 2.10716 R4 2.10678 0.00030 -0.00037 0.00000 -0.00037 2.10641 R5 2.06420 0.00016 0.00087 0.00000 0.00087 2.06507 R6 2.06475 -0.00072 -0.00102 0.00000 -0.00102 2.06372 R7 2.06519 -0.00009 -0.00040 0.00000 -0.00040 2.06478 R8 2.06356 0.00000 -0.00003 0.00000 -0.00003 2.06352 A1 2.02570 0.00028 -0.00456 0.00000 -0.00456 2.02114 A2 1.90807 -0.00060 -0.00692 0.00000 -0.00690 1.90117 A3 1.90748 0.00054 0.00761 0.00000 0.00761 1.91509 A4 1.90769 0.00051 0.00743 0.00000 0.00742 1.91511 A5 1.90722 -0.00072 -0.00603 0.00000 -0.00601 1.90121 A6 1.79333 -0.00004 0.00342 0.00000 0.00346 1.79679 A7 2.09104 0.00197 0.01334 0.00000 0.01316 2.10419 A8 2.09665 0.00049 0.00842 0.00000 0.00824 2.10489 A9 2.09173 -0.00246 -0.02386 0.00000 -0.02404 2.06768 A10 2.10957 0.00014 -0.00374 0.00000 -0.00531 2.10427 A11 2.10282 0.00003 0.00254 0.00000 0.00097 2.10379 A12 2.06951 -0.00018 -0.00061 0.00000 -0.00219 2.06732 D1 0.41570 -0.00010 0.11594 0.00000 0.11590 0.53160 D2 -2.81924 -0.00021 0.08588 0.00000 0.08587 -2.73337 D3 2.58266 0.00030 0.11673 0.00000 0.11675 2.69941 D4 -0.65228 0.00019 0.08668 0.00000 0.08671 -0.56557 D5 -1.75015 0.00022 0.12116 0.00000 0.12115 -1.62899 D6 1.29810 0.00011 0.09111 0.00000 0.09112 1.38922 D7 0.37897 0.00007 0.16944 0.00000 0.16936 0.54832 D8 -2.81780 -0.00022 0.08842 0.00000 0.08846 -2.72934 D9 -1.78819 0.00024 0.17601 0.00000 0.17596 -1.61223 D10 1.29823 -0.00005 0.09499 0.00000 0.09506 1.39329 D11 2.54494 0.00040 0.17124 0.00000 0.17119 2.71614 D12 -0.65182 0.00011 0.09021 0.00000 0.09029 -0.56153 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.249504 0.001800 NO RMS Displacement 0.074500 0.001200 NO Predicted change in Energy=-2.000742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:53:25 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 -0.008223 -0.007720 0.002362 2 6 0 1.482768 0.006771 0.022652 3 6 0 -0.670442 1.328460 0.004439 4 1 0 -0.352270 -0.596940 -0.879576 5 1 0 -0.390465 -0.602113 0.864375 6 1 0 2.023907 0.819288 0.513739 7 1 0 2.052148 -0.847421 -0.349897 8 1 0 -0.191240 2.186824 -0.472457 9 1 0 -1.693923 1.439896 0.368395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491199 0.000000 3 C 1.491280 2.526560 0.000000 4 H 1.115062 2.132099 2.142400 0.000000 5 H 1.114664 2.142017 2.131898 1.744377 0.000000 6 H 2.252776 1.092786 2.788935 3.097296 2.823564 7 H 2.252623 1.092076 3.503214 2.474778 2.738794 8 H 2.252770 2.792860 1.092636 2.817981 3.099190 9 H 2.251923 3.502107 1.091968 2.739738 2.472812 6 7 8 9 6 H 0.000000 7 H 1.877388 0.000000 8 H 2.783813 3.775507 0.000000 9 H 3.772073 4.447562 1.876963 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000088 0.515707 0.000655 2 6 0 1.263297 -0.276530 -0.017741 3 6 0 -1.263041 -0.276879 0.015745 4 1 0 0.020238 1.208414 0.874219 5 1 0 -0.020152 1.211820 -0.869686 6 1 0 1.296753 -1.257914 -0.497270 7 1 0 2.197513 0.158256 0.343967 8 1 0 -1.300503 -1.253310 0.504656 9 1 0 -2.195914 0.158945 -0.347848 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4547361 9.4098655 8.0692370 Leave Link 202 at Mon Mar 16 09:53:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0689407054 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 Mon Mar 16 09:53:28 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 Mon Mar 16 09:53:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:53:31 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 1.0355 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= -117.830869934634 Leave Link 401 at Mon Mar 16 09:53:32 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -112.057655821052 DIIS: error= 9.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.057655821052 IErMin= 1 ErrMin= 9.19D-02 ErrMax= 9.19D-02 EMaxC= 1.00D-01 BMatC= 2.85D+00 BMatP= 2.85D+00 IDIUse=3 WtCom= 8.10D-02 WtEn= 9.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.34D-02 MaxDP=8.03D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.621640451177 Delta-E= -5.563984630125 Rises=F Damp=F DIIS: error= 3.44D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.621640451177 IErMin= 2 ErrMin= 3.44D-02 ErrMax= 3.44D-02 EMaxC= 1.00D-01 BMatC= 4.58D-01 BMatP= 2.85D+00 IDIUse=3 WtCom= 6.56D-01 WtEn= 3.44D-01 Coeff-Com: 0.138D+00 0.862D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.906D-01 0.909D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.93D-03 MaxDP=1.44D-01 DE=-5.56D+00 OVMax= 2.35D-01 Cycle 3 Pass 0 IDiag 1: E= -117.595407089886 Delta-E= 0.026233361290 Rises=F Damp=F DIIS: error= 4.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.621640451177 IErMin= 2 ErrMin= 3.44D-02 ErrMax= 4.13D-02 EMaxC= 1.00D-01 BMatC= 5.85D-01 BMatP= 4.58D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.542D+00 0.458D+00 Coeff: 0.000D+00 0.542D+00 0.458D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.44D-03 MaxDP=8.15D-02 DE= 2.62D-02 OVMax= 1.33D-01 Cycle 4 Pass 0 IDiag 1: E= -117.760197256633 Delta-E= -0.164790166747 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.760197256633 IErMin= 4 ErrMin= 1.26D-02 ErrMax= 1.26D-02 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 4.58D-01 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: -0.105D-02 0.285D+00 0.248D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.921D-03 0.249D+00 0.217D+00 0.536D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.60D-03 MaxDP=8.35D-02 DE=-1.65D-01 OVMax= 3.02D-01 Cycle 5 Pass 0 IDiag 1: E= -117.734163682174 Delta-E= 0.026033574460 Rises=F Damp=F DIIS: error= 3.07D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.760197256633 IErMin= 4 ErrMin= 1.26D-02 ErrMax= 3.07D-02 EMaxC= 1.00D-01 BMatC= 9.93D-02 BMatP= 1.49D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.744D+00 0.256D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.744D+00 0.256D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.05D-03 MaxDP=7.94D-02 DE= 2.60D-02 OVMax= 2.93D-01 Cycle 6 Pass 0 IDiag 1: E= -117.779011107023 Delta-E= -0.044847424849 Rises=F Damp=F DIIS: error= 7.66D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.779011107023 IErMin= 6 ErrMin= 7.66D-03 ErrMax= 7.66D-03 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.66D-02 Coeff-Com: -0.564D-04 0.992D-01 0.828D-01 0.507D+00 0.160D+00 0.151D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.521D-04 0.916D-01 0.764D-01 0.469D+00 0.147D+00 0.216D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.70D-04 MaxDP=1.04D-02 DE=-4.48D-02 OVMax= 4.50D-02 Cycle 7 Pass 0 IDiag 1: E= -117.782506812428 Delta-E= -0.003495705405 Rises=F Damp=F DIIS: error= 6.73D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.782506812428 IErMin= 7 ErrMin= 6.73D-03 ErrMax= 6.73D-03 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 3.80D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.73D-02 Coeff-Com: 0.111D-04 0.725D-01 0.625D-01 0.931D+00 0.260D+00 0.140D+01 Coeff-Com: -0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.104D-04 0.676D-01 0.583D-01 0.868D+00 0.243D+00 0.131D+01 Coeff: -0.155D+01 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.63D-03 MaxDP=6.38D-02 DE=-3.50D-03 OVMax= 2.58D-01 Cycle 8 Pass 0 IDiag 1: E= -117.764098916791 Delta-E= 0.018407895637 Rises=F Damp=F DIIS: error= 4.51D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.782506812428 IErMin= 8 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.109D-03-0.979D-02-0.606D-02 0.219D+00-0.369D-01 0.776D+00 Coeff-Com: -0.143D+01 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.121D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.879D+00 Coeff: 0.109D-03-0.979D-02-0.606D-02 0.219D+00-0.369D-01 0.776D+00 Coeff: -0.143D+01 0.149D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.44D-03 MaxDP=6.64D-02 DE= 1.84D-02 OVMax= 2.45D-01 Cycle 9 Pass 0 IDiag 1: E= -117.764788077887 Delta-E= -0.000689161096 Rises=F Damp=F DIIS: error= 3.72D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.782506812428 IErMin= 9 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: 0.328D-04 0.135D-04 0.383D-03 0.147D+00-0.858D-02 0.439D+00 Coeff-Com: -0.605D+00 0.654D+00 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.316D-04 0.130D-04 0.368D-03 0.142D+00-0.827D-02 0.423D+00 Coeff: -0.583D+00 0.629D+00 0.397D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.91D-04 MaxDP=1.58D-02 DE=-6.89D-04 OVMax= 5.61D-02 Cycle 10 Pass 0 IDiag 1: E= -117.762845488595 Delta-E= 0.001942589292 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -117.782506812428 IErMin=10 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 8.34D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.221D-04 0.378D-03-0.459D-03 0.792D-01 0.875D-02 0.186D+00 Coeff-Com: -0.147D+00 0.195D+00-0.108D+00 0.786D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.221D-04 0.378D-03-0.459D-03 0.792D-01 0.875D-02 0.186D+00 Coeff: -0.147D+00 0.195D+00-0.108D+00 0.786D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.73D-04 MaxDP=1.83D-02 DE= 1.94D-03 OVMax= 6.76D-02 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 11 Pass 1 IDiag 1: E= -117.761933247500 Delta-E= 0.000912241095 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.761933247500 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.73D-04 MaxDP=1.83D-02 DE= 9.12D-04 OVMax= 8.68D-03 Cycle 12 Pass 1 IDiag 1: E= -117.761959863317 Delta-E= -0.000026615817 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.761959863317 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 4.43D-04 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: 0.106D+01-0.573D-01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.340D+00 0.660D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=4.58D-03 DE=-2.66D-05 OVMax= 1.70D-02 Cycle 13 Pass 1 IDiag 1: E= -117.762053992816 Delta-E= -0.000094129499 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.762053992816 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 2.08D-06 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: 0.110D+01 0.901D-02-0.104D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.250D+00 0.205D-02 0.748D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.93D-04 MaxDP=1.27D-02 DE=-9.41D-05 OVMax= 4.70D-02 Cycle 14 Pass 1 IDiag 1: E= -117.762209602999 Delta-E= -0.000155610183 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.762209602999 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 3.91D-03 EMaxC= 1.00D-01 BMatC= 9.83D-04 BMatP= 2.08D-06 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: 0.626D+00 0.769D+00-0.315D+00-0.796D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.863D-01 0.106D+00-0.435D-01 0.851D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=4.74D-02 DE=-1.56D-04 OVMax= 1.76D-01 Cycle 15 Pass 1 IDiag 1: E= -117.753230690542 Delta-E= 0.008978912457 Rises=F Damp=F DIIS: error= 1.80D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.762209602999 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.80D-02 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 2.08D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.870D+00 0.130D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.870D+00 0.130D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.47D-03 MaxDP=3.67D-02 DE= 8.98D-03 OVMax= 1.34D-01 Cycle 16 Pass 1 IDiag 1: E= -117.766489696387 Delta-E= -0.013259005846 Rises=F Damp=F DIIS: error= 5.15D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766489696387 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 5.15D-03 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.08D-06 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: 0.162D+00 0.604D+00 0.432D+00-0.963D-01-0.182D-01-0.832D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D-01 0.739D-01 0.528D-01-0.118D-01-0.222D-02 0.867D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.35D-03 MaxDP=4.88D-02 DE=-1.33D-02 OVMax= 1.96D-01 Cycle 17 Pass 1 IDiag 1: E= -117.777196371684 Delta-E= -0.010706675297 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.777196371684 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 2.08D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.20D-03 MaxDP=6.77D-02 DE=-1.07D-02 OVMax= 2.86D-01 Cycle 18 Pass 1 IDiag 1: E= -117.790186849469 Delta-E= -0.012990477785 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.790186849469 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 2.08D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.81D-03 MaxDP=6.42D-02 DE=-1.30D-02 OVMax= 2.16D-01 Cycle 19 Pass 1 IDiag 1: E= -117.790445023219 Delta-E= -0.000258173750 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.790445023219 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 2.08D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.493D+00 0.507D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.493D+00 0.507D+00 Gap= 0.148 Goal= None Shift= 0.000 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=3.61D-02 DE=-2.58D-04 OVMax= 1.01D-01 Cycle 20 Pass 1 IDiag 1: E= -117.802466647306 Delta-E= -0.012021624088 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.802466647306 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.08D-06 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: 0.151D+00 0.480D+00 0.573D+00-0.667D-01-0.186D-01-0.137D+00 Coeff-Com: 0.339D-02 0.147D-01 0.376D-02-0.337D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D-01 0.790D-01 0.942D-01-0.110D-01-0.305D-02-0.225D-01 Coeff: 0.557D-03 0.241D-02 0.619D-03 0.835D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=1.38D-02 DE=-1.20D-02 OVMax= 2.74D-02 Cycle 21 Pass 1 IDiag 1: E= -117.802179785659 Delta-E= 0.000286861647 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -117.802466647306 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 2.08D-06 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: 0.137D+00 0.478D+00 0.583D+00-0.610D-01-0.183D-01-0.137D+00 Coeff-Com: 0.124D-02 0.138D-01 0.298D-02-0.251D-02 0.307D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.622D+00 0.378D+00 Coeff: 0.226D-01 0.786D-01 0.958D-01-0.100D-01-0.300D-02-0.225D-01 Coeff: 0.203D-03 0.227D-02 0.491D-03 0.519D+00 0.317D+00 Gap= 0.126 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=4.86D-03 DE= 2.87D-04 OVMax= 8.75D-03 Cycle 22 Pass 1 IDiag 1: E= -117.802730806265 Delta-E= -0.000551020605 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.802730806265 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 2.08D-06 IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 Coeff-Com: 0.139D+00 0.487D+00 0.569D+00-0.662D-01-0.193D-01-0.129D+00 Coeff-Com: 0.160D-02 0.127D-01-0.290D-02 0.169D-01 0.555D-01-0.636D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.164D+00 0.000D+00 0.836D+00 Coeff: 0.259D-01 0.906D-01 0.106D+00-0.123D-01-0.360D-02-0.240D-01 Coeff: 0.298D-03 0.237D-02-0.540D-03 0.137D+00 0.103D-01 0.669D+00 Gap= 0.126 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.72D-03 DE=-5.51D-04 OVMax= 8.57D-03 Cycle 23 Pass 1 IDiag 1: E= -117.802558501398 Delta-E= 0.000172304866 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -117.802730806265 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 2.08D-06 IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.144D+00 0.501D+00 0.560D+00-0.561D-01-0.183D-01-0.133D+00 Coeff-Com: -0.161D-02 0.138D-01-0.822D-02 0.331D-01 0.179D+00-0.449D+00 Coeff-Com: 0.235D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.299D+00 0.000D+00 0.000D+00 Coeff-En: 0.701D+00 Coeff: 0.144D+00 0.501D+00 0.560D+00-0.561D-01-0.183D-01-0.133D+00 Coeff: -0.161D-02 0.138D-01-0.822D-02 0.331D-01 0.179D+00-0.449D+00 Coeff: 0.235D+00 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.87D-03 MaxDP=1.49D-01 DE= 1.72D-04 OVMax= 6.12D-01 Cycle 24 Pass 1 IDiag 1: E= -117.761946803863 Delta-E= 0.040611697536 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -117.802730806265 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 3.18D-04 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.198D+00 0.259D+00 0.292D+00-0.132D-01-0.114D-01-0.368D-01 Coeff-Com: -0.100D-01 0.328D-02-0.250D-02 0.110D-01 0.620D-01-0.167D+00 Coeff-Com: 0.935D-01 0.322D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.198D+00 0.259D+00 0.292D+00-0.132D-01-0.114D-01-0.368D-01 Coeff: -0.100D-01 0.328D-02-0.250D-02 0.110D-01 0.620D-01-0.167D+00 Coeff: 0.935D-01 0.322D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=1.16D-03 DE= 4.06D-02 OVMax= 4.29D-03 Cycle 25 Pass 1 IDiag 1: E= -117.761935061261 Delta-E= 0.000011742602 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -117.802730806265 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.643D-01-0.173D-01 0.500D-01-0.519D-03-0.888D-03 0.642D-02 Coeff-Com: -0.564D-03-0.581D-03 0.290D-02-0.103D-01-0.475D-01 0.117D+00 Coeff-Com: -0.607D-01-0.803D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.643D-01-0.173D-01 0.500D-01-0.519D-03-0.888D-03 0.642D-02 Coeff: -0.564D-03-0.581D-03 0.290D-02-0.103D-01-0.475D-01 0.117D+00 Coeff: -0.607D-01-0.803D+00 0.170D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.19D-03 DE= 1.17D-05 OVMax= 8.13D-03 Cycle 26 Pass 1 IDiag 1: E= -117.761930017344 Delta-E= 0.000005043917 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -117.802730806265 IErMin=16 ErrMin= 7.06D-05 ErrMax= 7.06D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.201D-02 0.179D-01-0.477D-02-0.659D-03-0.780D-02 Coeff-Com: 0.480D-04 0.871D-03 0.822D-04 0.364D-03 0.389D-02-0.117D-01 Coeff-Com: 0.736D-02-0.872D-01 0.321D+00 0.776D+00 Coeff: -0.178D-01 0.201D-02 0.179D-01-0.477D-02-0.659D-03-0.780D-02 Coeff: 0.480D-04 0.871D-03 0.822D-04 0.364D-03 0.389D-02-0.117D-01 Coeff: 0.736D-02-0.872D-01 0.321D+00 0.776D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=5.87D-04 DE= 5.04D-06 OVMax= 2.18D-03 Cycle 27 Pass 1 IDiag 1: E= -117.761929005183 Delta-E= 0.000001012161 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=12 EnMin= -117.802730806265 IErMin=17 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02-0.226D-02-0.106D-01-0.155D-03 0.575D-04-0.195D-03 Coeff-Com: -0.105D-03-0.291D-04-0.199D-03 0.963D-03 0.313D-02-0.676D-02 Coeff-Com: 0.322D-02 0.501D-01-0.113D+00 0.165D-02 0.108D+01 Coeff: -0.493D-02-0.226D-02-0.106D-01-0.155D-03 0.575D-04-0.195D-03 Coeff: -0.105D-03-0.291D-04-0.199D-03 0.963D-03 0.313D-02-0.676D-02 Coeff: 0.322D-02 0.501D-01-0.113D+00 0.165D-02 0.108D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=4.42D-05 DE= 1.01D-06 OVMax= 1.61D-04 Cycle 28 Pass 1 IDiag 1: E= -117.761929020736 Delta-E= -0.000000015553 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=12 EnMin= -117.802730806265 IErMin=17 ErrMin= 7.27D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.542D-03-0.359D-02 0.555D-03 0.156D-04 0.363D-04 Coeff-Com: -0.136D-03-0.121D-04 0.451D-04 0.859D-04-0.324D-03 0.105D-02 Coeff-Com: -0.596D-03 0.308D-01-0.489D-01-0.114D+00 0.163D+00 0.971D+00 Coeff: 0.160D-02-0.542D-03-0.359D-02 0.555D-03 0.156D-04 0.363D-04 Coeff: -0.136D-03-0.121D-04 0.451D-04 0.859D-04-0.324D-03 0.105D-02 Coeff: -0.596D-03 0.308D-01-0.489D-01-0.114D+00 0.163D+00 0.971D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.36D-07 MaxDP=1.84D-05 DE=-1.56D-08 OVMax= 6.73D-05 Cycle 29 Pass 1 IDiag 1: E= -117.761929013098 Delta-E= 0.000000007638 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=12 EnMin= -117.802730806265 IErMin=17 ErrMin= 7.27D-06 ErrMax= 7.86D-06 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.229D-03-0.123D-02 0.136D-03-0.753D-05-0.499D-04 Coeff-Com: -0.682D-04 0.986D-06 0.455D-04-0.340D-04-0.437D-03 0.109D-02 Coeff-Com: -0.539D-03 0.768D-02 0.786D-02-0.634D-01-0.393D-01 0.143D+00 Coeff-Com: 0.944D+00 Coeff: 0.133D-02-0.229D-03-0.123D-02 0.136D-03-0.753D-05-0.499D-04 Coeff: -0.682D-04 0.986D-06 0.455D-04-0.340D-04-0.437D-03 0.109D-02 Coeff: -0.539D-03 0.768D-02 0.786D-02-0.634D-01-0.393D-01 0.143D+00 Coeff: 0.944D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.77D-05 DE= 7.64D-09 OVMax= 1.40D-04 Cycle 30 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -117.761929002013 Delta-E= 0.000000011085 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -117.802730806265 IErMin=20 ErrMin= 3.96D-06 ErrMax= 3.96D-06 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03 0.133D-03-0.722D-04-0.138D-03-0.157D-04-0.107D-03 Coeff-Com: -0.588D-05 0.958D-05 0.843D-05-0.662D-05-0.771D-04 0.235D-03 Coeff-Com: -0.130D-03-0.211D-02 0.157D-01-0.710D-02-0.283D-01-0.205D+00 Coeff-Com: 0.761D-01 0.115D+01 Coeff: 0.279D-03 0.133D-03-0.722D-04-0.138D-03-0.157D-04-0.107D-03 Coeff: -0.588D-05 0.958D-05 0.843D-05-0.662D-05-0.771D-04 0.235D-03 Coeff: -0.130D-03-0.211D-02 0.157D-01-0.710D-02-0.283D-01-0.205D+00 Coeff: 0.761D-01 0.115D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.76D-05 DE= 1.11D-08 OVMax= 1.02D-04 Cycle 31 Pass 1 IDiag 1: E= -117.761928998545 Delta-E= 0.000000003467 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -117.802730806265 IErMin=20 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 9.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04-0.345D-04-0.888D-04-0.402D-05-0.259D-05 0.150D-05 Coeff-Com: 0.266D-06 0.237D-05-0.351D-05-0.371D-04 0.109D-03-0.636D-04 Coeff-Com: 0.126D-03-0.321D-02 0.288D-02 0.191D-01 0.194D-01-0.205D+00 Coeff-Com: -0.187D+00 0.135D+01 Coeff: -0.427D-04-0.345D-04-0.888D-04-0.402D-05-0.259D-05 0.150D-05 Coeff: 0.266D-06 0.237D-05-0.351D-05-0.371D-04 0.109D-03-0.636D-04 Coeff: 0.126D-03-0.321D-02 0.288D-02 0.191D-01 0.194D-01-0.205D+00 Coeff: -0.187D+00 0.135D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=7.82D-06 DE= 3.47D-09 OVMax= 2.89D-05 Cycle 32 Pass 1 IDiag 1: E= -117.761928998278 Delta-E= 0.000000000267 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -117.802730806265 IErMin=20 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 7.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.11D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.02D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.91D-15 Inversion failed. Reducing to 17 matrices. Coeff-Com: 0.161D-04 0.192D-05-0.278D-04-0.107D-05-0.353D-05-0.676D-06 Coeff-Com: 0.197D-06 0.604D-06 0.386D-06-0.275D-05 0.541D-05-0.164D-05 Coeff-Com: 0.246D-03 0.139D-03-0.105D-02-0.120D+00 0.112D+01 Coeff: 0.161D-04 0.192D-05-0.278D-04-0.107D-05-0.353D-05-0.676D-06 Coeff: 0.197D-06 0.604D-06 0.386D-06-0.275D-05 0.541D-05-0.164D-05 Coeff: 0.246D-03 0.139D-03-0.105D-02-0.120D+00 0.112D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.19D-06 DE= 2.67D-10 OVMax= 8.15D-06 Cycle 33 Pass 1 IDiag 1: E= -117.761928998258 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 23 NSaved= 18. NSaved=18 IEnMin=11 EnMin= -117.802730806265 IErMin=18 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 5.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.76D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.85D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.38D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.762D-05-0.953D-05-0.115D-05-0.453D-05 0.109D-06 0.419D-06 Coeff-Com: 0.317D-06 0.251D-08-0.100D-05 0.166D-05-0.413D-07 0.128D-04 Coeff-Com: 0.222D-03 0.120D-01 0.988D+00 Coeff: -0.762D-05-0.953D-05-0.115D-05-0.453D-05 0.109D-06 0.419D-06 Coeff: 0.317D-06 0.251D-08-0.100D-05 0.166D-05-0.413D-07 0.128D-04 Coeff: 0.222D-03 0.120D-01 0.988D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.73D-07 DE= 1.94D-11 OVMax= 1.01D-06 Cycle 34 Pass 1 IDiag 1: E= -117.761928998258 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 24 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -117.802730806265 IErMin=16 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 6.95D-14 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.44D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.102D-05-0.917D-05-0.102D-05-0.311D-05 0.265D-07 0.289D-06 Coeff-Com: 0.548D-07 0.613D-06 0.150D-05-0.327D-05 0.179D-05 0.455D-04 Coeff-Com: 0.662D-04 0.289D+00 0.711D+00 Coeff: -0.102D-05-0.917D-05-0.102D-05-0.311D-05 0.265D-07 0.289D-06 Coeff: 0.548D-07 0.613D-06 0.150D-05-0.327D-05 0.179D-05 0.455D-04 Coeff: 0.662D-04 0.289D+00 0.711D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=8.74D-08 DE= 3.41D-13 OVMax= 3.25D-07 SCF Done: E(UB+HF-LYP) = -117.761928998 A.U. after 34 cycles Convg = 0.4677D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.166481952569D+02 PE=-4.100762277912D+02 EE= 1.065971628307D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:54:22 2009, MaxMem= 157286400 cpu: 48.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:54:23 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 Mon Mar 16 09:54:24 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 Mon Mar 16 09:54:30 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.65156843D-03 3.56889757D-01 4.12837165D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018740156 0.030837562 0.000804813 2 6 -0.017221108 -0.013094972 0.012081363 3 6 -0.003771806 -0.021374651 -0.013045540 4 1 -0.000431804 0.000625034 -0.000271476 5 1 0.000645612 -0.000358152 0.000380458 6 1 -0.001208231 0.000095927 -0.002084918 7 1 -0.000429997 0.003218942 -0.005659991 8 1 0.000754478 -0.000973977 0.002152770 9 1 0.002922699 0.001024287 0.005642521 ------------------------------------------------------------------- Cartesian Forces: Max 0.030837562 RMS 0.009917081 Leave Link 716 at Mon Mar 16 09:54:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019071931 RMS 0.006089289 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 3 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02444654 RMS(Int)= 0.00026214 Iteration 2 RMS(Cart)= 0.00049997 RMS(Int)= 0.00004933 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81796 -0.01889 0.00000 -0.04953 -0.04953 2.76843 R2 2.81811 -0.01907 0.00000 -0.05000 -0.05000 2.76811 R3 2.10716 0.00002 0.00000 0.00005 0.00005 2.10721 R4 2.10641 0.00026 0.00000 0.00069 0.00069 2.10710 R5 2.06507 -0.00146 0.00000 -0.00384 -0.00384 2.06123 R6 2.06372 -0.00081 0.00000 -0.00213 -0.00213 2.06160 R7 2.06478 -0.00137 0.00000 -0.00360 -0.00360 2.06118 R8 2.06352 -0.00075 0.00000 -0.00198 -0.00198 2.06154 A1 2.02114 0.01549 0.00000 0.04060 0.04066 2.06180 A2 1.90117 -0.00295 0.00000 -0.00773 -0.00768 1.89349 A3 1.91509 -0.00655 0.00000 -0.01717 -0.01720 1.89789 A4 1.91511 -0.00667 0.00000 -0.01748 -0.01750 1.89760 A5 1.90121 -0.00276 0.00000 -0.00724 -0.00720 1.89401 A6 1.79679 0.00180 0.00000 0.00473 0.00457 1.80136 A7 2.10419 -0.00057 0.00000 -0.00150 -0.00152 2.10268 A8 2.10489 0.00046 0.00000 0.00121 0.00119 2.10607 A9 2.06768 0.00061 0.00000 0.00161 0.00159 2.06927 A10 2.10427 -0.00064 0.00000 -0.00166 -0.00169 2.10258 A11 2.10379 0.00061 0.00000 0.00160 0.00158 2.10536 A12 2.06732 0.00059 0.00000 0.00154 0.00152 2.06883 D1 0.53160 -0.00026 0.00000 -0.00067 -0.00074 0.53086 D2 -2.73337 0.00462 0.00000 0.01210 0.01203 -2.72134 D3 2.69941 -0.00007 0.00000 -0.00018 -0.00019 2.69922 D4 -0.56557 0.00480 0.00000 0.01259 0.01258 -0.55298 D5 -1.62899 -0.00286 0.00000 -0.00750 -0.00742 -1.63642 D6 1.38922 0.00201 0.00000 0.00527 0.00535 1.39457 D7 0.54832 -0.00057 0.00000 -0.00149 -0.00156 0.54677 D8 -2.72934 0.00435 0.00000 0.01139 0.01132 -2.71802 D9 -1.61223 -0.00282 0.00000 -0.00739 -0.00732 -1.61955 D10 1.39329 0.00209 0.00000 0.00549 0.00556 1.39885 D11 2.71614 -0.00006 0.00000 -0.00017 -0.00017 2.71596 D12 -0.56153 0.00485 0.00000 0.01271 0.01271 -0.54882 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.006089 0.000300 NO Maximum Displacement 0.053771 0.001800 NO RMS Displacement 0.024382 0.001200 NO Predicted change in Energy=-3.111089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:54:33 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 0.007051 0.017314 0.002951 2 6 0 1.471746 0.001819 0.027879 3 6 0 -0.669951 1.316295 -0.001103 4 1 0 -0.337801 -0.568843 -0.880743 5 1 0 -0.372260 -0.577045 0.866753 6 1 0 2.025181 0.803852 0.517984 7 1 0 2.025669 -0.858496 -0.350537 8 1 0 -0.205218 2.180707 -0.477035 9 1 0 -1.692156 1.411442 0.367884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464989 0.000000 3 C 1.464821 2.513076 0.000000 4 H 1.115086 2.103737 2.106617 0.000000 5 H 1.115030 2.106929 2.103932 1.747854 0.000000 6 H 2.226376 1.090757 2.792094 3.069920 2.788591 7 H 2.228635 1.090950 3.481119 2.439468 2.703899 8 H 2.226144 2.795478 1.090731 2.782190 3.072274 9 H 2.228020 3.480362 1.090921 2.704602 2.438252 6 7 8 9 6 H 0.000000 7 H 1.875561 0.000000 8 H 2.803653 3.772216 0.000000 9 H 3.769654 4.414858 1.875272 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000029 -0.488300 0.000626 2 6 0 -1.256593 0.264520 -0.018238 3 6 0 1.256247 0.264943 0.016199 4 1 0 -0.014366 -1.178532 0.876291 5 1 0 0.014509 -1.183135 -0.871319 6 1 0 -1.307996 1.243211 -0.497061 7 1 0 -2.179384 -0.183625 0.352971 8 1 0 1.310976 1.239152 0.503658 9 1 0 2.178167 -0.184052 -0.356058 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3951179 9.4968292 8.2257812 Leave Link 202 at Mon Mar 16 09:54:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7652359491 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 Mon Mar 16 09:54:35 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 Mon Mar 16 09:54:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:54:38 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.838083143287 Leave Link 401 at Mon Mar 16 09:54:39 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -114.025210409385 DIIS: error= 1.03D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -114.025210409385 IErMin= 1 ErrMin= 1.03D-01 ErrMax= 1.03D-01 EMaxC= 1.00D-01 BMatC= 4.25D+00 BMatP= 4.25D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.36D-02 MaxDP=6.31D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.615351844735 Delta-E= -3.590141435350 Rises=F Damp=F DIIS: error= 3.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.615351844735 IErMin= 2 ErrMin= 3.40D-02 ErrMax= 3.40D-02 EMaxC= 1.00D-01 BMatC= 4.88D-01 BMatP= 4.25D+00 IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01 Coeff-Com: 0.805D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.531D-01 0.947D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=1.24D-01 DE=-3.59D+00 OVMax= 1.99D-01 Cycle 3 Pass 0 IDiag 1: E= -117.578817079673 Delta-E= 0.036534765061 Rises=F Damp=F DIIS: error= 4.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.615351844735 IErMin= 2 ErrMin= 3.40D-02 ErrMax= 4.07D-02 EMaxC= 1.00D-01 BMatC= 6.39D-01 BMatP= 4.88D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.553D+00 0.447D+00 Coeff: 0.000D+00 0.553D+00 0.447D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.69D-03 MaxDP=6.77D-02 DE= 3.65D-02 OVMax= 1.12D-01 Cycle 4 Pass 0 IDiag 1: E= -117.761274196366 Delta-E= -0.182457116692 Rises=F Damp=F DIIS: error= 6.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.761274196366 IErMin= 4 ErrMin= 6.32D-03 ErrMax= 6.32D-03 EMaxC= 1.00D-01 BMatC= 8.19D-03 BMatP= 4.88D-01 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 Coeff-Com: -0.129D-02 0.231D+00 0.186D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.121D-02 0.216D+00 0.175D+00 0.610D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.22D-03 MaxDP=6.40D-02 DE=-1.82D-01 OVMax= 2.17D-01 Cycle 5 Pass 0 IDiag 1: E= -117.728713561019 Delta-E= 0.032560635347 Rises=F Damp=F DIIS: error= 2.35D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.761274196366 IErMin= 4 ErrMin= 6.32D-03 ErrMax= 2.35D-02 EMaxC= 1.00D-01 BMatC= 9.98D-02 BMatP= 8.19D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.832D+00 0.168D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.832D+00 0.168D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=3.32D-02 DE= 3.26D-02 OVMax= 1.18D-01 Cycle 6 Pass 0 IDiag 1: E= -117.760126396559 Delta-E= -0.031412835541 Rises=F Damp=F DIIS: error= 8.01D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -117.761274196366 IErMin= 4 ErrMin= 6.32D-03 ErrMax= 8.01D-03 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 8.19D-03 IDIUse=3 WtCom= 1.01D-01 WtEn= 8.99D-01 Coeff-Com: -0.139D-03 0.112D-01 0.112D-01 0.412D+00-0.122D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.552D+00 0.000D+00 0.448D+00 Coeff: -0.140D-04 0.113D-02 0.112D-02 0.538D+00-0.123D-01 0.472D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.11D-04 MaxDP=1.89D-02 DE=-3.14D-02 OVMax= 6.15D-02 Cycle 7 Pass 0 IDiag 1: E= -117.763989758206 Delta-E= -0.003863361647 Rises=F Damp=F DIIS: error= 7.49D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763989758206 IErMin= 7 ErrMin= 7.49D-04 ErrMax= 7.49D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 8.19D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03 Coeff-Com: -0.665D-04-0.122D-02 0.166D-03 0.153D+00 0.260D-01 0.106D+00 Coeff-Com: 0.716D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.153D-01 Coeff-En: 0.985D+00 Coeff: -0.660D-04-0.121D-02 0.164D-03 0.152D+00 0.258D-01 0.106D+00 Coeff: 0.718D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.93D-05 MaxDP=2.03D-03 DE=-3.86D-03 OVMax= 5.76D-03 Cycle 8 Pass 0 IDiag 1: E= -117.764033590245 Delta-E= -0.000043832039 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.764033590245 IErMin= 8 ErrMin= 6.51D-05 ErrMax= 6.51D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-05-0.670D-03 0.181D-04 0.333D-01-0.506D-02 0.473D-01 Coeff-Com: 0.132D+00 0.793D+00 Coeff: 0.425D-05-0.670D-03 0.181D-04 0.333D-01-0.506D-02 0.473D-01 Coeff: 0.132D+00 0.793D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=1.29D-04 DE=-4.38D-05 OVMax= 3.54D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -117.764091007776 Delta-E= -0.000057417531 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764091007776 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=1.29D-04 DE=-5.74D-05 OVMax= 9.23D-04 Cycle 10 Pass 1 IDiag 1: E= -117.764090243274 Delta-E= 0.000000764502 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.764091007776 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 7.69D-08 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.867D+00 0.133D+00 Coeff-En: 0.925D+00 0.752D-01 Coeff: 0.897D+00 0.103D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.96D-04 DE= 7.65D-07 OVMax= 7.04D-04 Cycle 11 Pass 1 IDiag 1: E= -117.764091018623 Delta-E= -0.000000775349 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.764091018623 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00-0.125D+00 0.101D+01 Coeff: 0.117D+00-0.125D+00 0.101D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.22D-05 DE=-7.75D-07 OVMax= 1.13D-04 Cycle 12 Pass 1 IDiag 1: E= -117.764091034594 Delta-E= -0.000000015972 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.764091034594 IErMin= 4 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02-0.515D-01 0.352D+00 0.701D+00 Coeff: -0.176D-02-0.515D-01 0.352D+00 0.701D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.16D-06 DE=-1.60D-08 OVMax= 8.00D-06 Cycle 13 Pass 1 IDiag 1: E= -117.764091034734 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.764091034734 IErMin= 5 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-02-0.207D-01 0.133D+00 0.341D+00 0.554D+00 Coeff: -0.828D-02-0.207D-01 0.133D+00 0.341D+00 0.554D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.61D-06 DE=-1.39D-10 OVMax= 7.93D-06 Cycle 14 Pass 1 IDiag 1: E= -117.764091034782 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.764091034782 IErMin= 5 ErrMin= 2.98D-07 ErrMax= 4.59D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-02-0.178D-01 0.115D+00 0.294D+00 0.483D+00 0.132D+00 Coeff: -0.715D-02-0.178D-01 0.115D+00 0.294D+00 0.483D+00 0.132D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=8.80D-07 DE=-4.78D-11 OVMax= 3.27D-06 Cycle 15 Pass 1 IDiag 1: E= -117.764091034803 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.764091034803 IErMin= 5 ErrMin= 2.98D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02-0.596D-02 0.389D-01 0.112D+00 0.308D+00 0.429D+01 Coeff-Com: -0.374D+01 Coeff: -0.379D-02-0.596D-02 0.389D-01 0.112D+00 0.308D+00 0.429D+01 Coeff: -0.374D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=5.10D-06 DE=-2.13D-11 OVMax= 1.90D-05 Cycle 16 Pass 1 IDiag 1: E= -117.764091034732 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.764091034803 IErMin= 8 ErrMin= 5.54D-08 ErrMax= 5.54D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.543D-03-0.174D-02-0.204D-02 0.399D-01 0.135D+01 Coeff-Com: -0.118D+01 0.795D+00 Coeff: -0.265D-03 0.543D-03-0.174D-02-0.204D-02 0.399D-01 0.135D+01 Coeff: -0.118D+01 0.795D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.93D-07 DE= 7.11D-11 OVMax= 1.03D-06 Cycle 17 Pass 1 IDiag 1: E= -117.764091034732 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.764091034803 IErMin= 9 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-04 0.630D-03-0.299D-02-0.682D-02 0.276D-02 0.410D+00 Coeff-Com: -0.360D+00 0.385D+00 0.572D+00 Coeff: 0.764D-04 0.630D-03-0.299D-02-0.682D-02 0.276D-02 0.410D+00 Coeff: -0.360D+00 0.385D+00 0.572D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.35D-09 MaxDP=2.38D-08 DE= 5.68D-14 OVMax= 6.62D-08 SCF Done: E(UB+HF-LYP) = -117.764091035 A.U. after 17 cycles Convg = 0.1351D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167480484557D+02 PE=-4.115394662963D+02 EE= 1.072620908567D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:55:02 2009, MaxMem= 157286400 cpu: 21.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:55:04 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 Mon Mar 16 09:55:05 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 Mon Mar 16 09:55:10 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.23559819D-03-3.64486561D-01 4.37451464D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009892134 0.016211116 0.000733913 2 6 -0.004145922 -0.010544705 0.010792155 3 6 -0.007487937 -0.008390729 -0.011517199 4 1 -0.001378393 -0.001431375 -0.000113764 5 1 -0.000681475 -0.002011910 -0.000005422 6 1 0.000454280 0.001396018 -0.002159961 7 1 0.000195557 0.002485365 -0.004816854 8 1 0.001103921 0.001034519 0.002290566 9 1 0.002047835 0.001251701 0.004796567 ------------------------------------------------------------------- Cartesian Forces: Max 0.016211116 RMS 0.005919765 Leave Link 716 at Mon Mar 16 09:55:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010108630 RMS 0.002850031 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 3 4 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02594990 RMS(Int)= 0.00032083 Iteration 2 RMS(Cart)= 0.00049951 RMS(Int)= 0.00007630 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76843 -0.00336 0.00000 -0.01662 -0.01662 2.75181 R2 2.76811 -0.00340 0.00000 -0.01680 -0.01680 2.75131 R3 2.10721 0.00127 0.00000 0.00628 0.00628 2.11348 R4 2.10710 0.00130 0.00000 0.00643 0.00643 2.11353 R5 2.06123 0.00029 0.00000 0.00142 0.00142 2.06265 R6 2.06160 -0.00019 0.00000 -0.00094 -0.00094 2.06066 R7 2.06118 0.00029 0.00000 0.00144 0.00144 2.06262 R8 2.06154 -0.00019 0.00000 -0.00093 -0.00093 2.06061 A1 2.06180 0.01011 0.00000 0.05000 0.05002 2.11182 A2 1.89349 -0.00177 0.00000 -0.00876 -0.00873 1.88476 A3 1.89789 -0.00391 0.00000 -0.01932 -0.01941 1.87848 A4 1.89760 -0.00401 0.00000 -0.01982 -0.01988 1.87773 A5 1.89401 -0.00160 0.00000 -0.00792 -0.00792 1.88609 A6 1.80136 -0.00010 0.00000 -0.00048 -0.00071 1.80065 A7 2.10268 0.00041 0.00000 0.00203 0.00195 2.10463 A8 2.10607 0.00024 0.00000 0.00118 0.00110 2.10718 A9 2.06927 -0.00020 0.00000 -0.00101 -0.00109 2.06818 A10 2.10258 0.00037 0.00000 0.00185 0.00177 2.10435 A11 2.10536 0.00036 0.00000 0.00178 0.00170 2.10706 A12 2.06883 -0.00023 0.00000 -0.00115 -0.00123 2.06761 D1 0.53086 -0.00104 0.00000 -0.00517 -0.00526 0.52560 D2 -2.72134 0.00369 0.00000 0.01828 0.01818 -2.70315 D3 2.69922 -0.00032 0.00000 -0.00156 -0.00157 2.69764 D4 -0.55298 0.00442 0.00000 0.02188 0.02188 -0.53111 D5 -1.63642 -0.00324 0.00000 -0.01602 -0.01592 -1.65233 D6 1.39457 0.00150 0.00000 0.00743 0.00753 1.40210 D7 0.54677 -0.00134 0.00000 -0.00661 -0.00672 0.54005 D8 -2.71802 0.00345 0.00000 0.01707 0.01697 -2.70105 D9 -1.61955 -0.00320 0.00000 -0.01582 -0.01572 -1.63527 D10 1.39885 0.00159 0.00000 0.00785 0.00796 1.40681 D11 2.71596 -0.00031 0.00000 -0.00153 -0.00153 2.71444 D12 -0.54882 0.00448 0.00000 0.02215 0.02215 -0.52667 Item Value Threshold Converged? Maximum Force 0.010109 0.000450 NO RMS Force 0.002850 0.000300 NO Maximum Displacement 0.058721 0.001800 NO RMS Displacement 0.025737 0.001200 NO Predicted change in Energy=-3.744372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:55:12 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 0.021461 0.040872 0.003689 2 6 0 1.476367 -0.010817 0.036499 3 6 0 -0.683460 1.314697 -0.009974 4 1 0 -0.325126 -0.546647 -0.882615 5 1 0 -0.358304 -0.556405 0.869675 6 1 0 2.049427 0.780922 0.522441 7 1 0 2.012041 -0.878007 -0.350955 8 1 0 -0.236291 2.191587 -0.481632 9 1 0 -1.703854 1.390842 0.366904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456194 0.000000 3 C 1.455929 2.534561 0.000000 4 H 1.118408 2.092190 2.086746 0.000000 5 H 1.118433 2.087550 2.092972 1.752631 0.000000 6 H 2.220231 1.091507 2.834970 3.061883 2.776001 7 H 2.220928 1.090452 3.491410 2.419671 2.685498 8 H 2.219808 2.837647 1.091494 2.768864 3.064699 9 H 2.220597 3.491077 1.090430 2.686271 2.419722 6 7 8 9 6 H 0.000000 7 H 1.875171 0.000000 8 H 2.867516 3.807162 0.000000 9 H 3.805694 4.412580 1.874819 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000078 -0.462935 0.000477 2 6 0 -1.267322 0.253869 -0.019255 3 6 0 1.266976 0.254294 0.017212 4 1 0 -0.008112 -1.154902 0.879084 5 1 0 0.008146 -1.160832 -0.873461 6 1 0 -1.343849 1.233792 -0.493894 7 1 0 -2.175780 -0.209715 0.366596 8 1 0 1.346066 1.230216 0.499581 9 1 0 2.175138 -0.209925 -0.368510 --------------------------------------------------------------------- Rotational constants (GHZ): 41.1086606 9.3507284 8.1918406 Leave Link 202 at Mon Mar 16 09:55:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8644709812 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 Mon Mar 16 09:55:15 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= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 09:55:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:55:18 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.840349654269 Leave Link 401 at Mon Mar 16 09:55:20 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.764423652910 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764423652910 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 9.78D-04 BMatP= 9.78D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 GapD= 0.064 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.07D-04 MaxDP=3.87D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.764662043269 Delta-E= -0.000238390359 Rises=F Damp=T DIIS: error= 9.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764662043269 IErMin= 2 ErrMin= 9.29D-04 ErrMax= 9.29D-04 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 9.78D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.29D-03 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+01 0.208D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=2.41D-03 DE=-2.38D-04 OVMax= 1.79D-03 Cycle 3 Pass 0 IDiag 1: E= -117.764918012299 Delta-E= -0.000255969030 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.764918012299 IErMin= 3 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.579D+00 0.108D+01 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.107D+01 0.503D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.75D-05 MaxDP=1.52D-03 DE=-2.56D-04 OVMax= 4.09D-03 Cycle 4 Pass 0 IDiag 1: E= -117.764914237913 Delta-E= 0.000003774386 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.764918012299 IErMin= 3 ErrMin= 2.24D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 2.52D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.464D+00 0.861D+00 0.448D+00 0.155D+00 Coeff-En: 0.000D+00 0.000D+00 0.590D+00 0.410D+00 Coeff: -0.155D+00 0.287D+00 0.543D+00 0.325D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.58D-05 MaxDP=1.93D-03 DE= 3.77D-06 OVMax= 6.43D-03 Cycle 5 Pass 0 IDiag 1: E= -117.764910504845 Delta-E= 0.000003733068 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.764918012299 IErMin= 3 ErrMin= 2.24D-04 ErrMax= 4.43D-04 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 2.52D-05 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.485D-01 0.878D-01 0.213D+00 0.424D+00 0.323D+00 Coeff-En: 0.000D+00 0.000D+00 0.854D-01 0.507D+00 0.407D+00 Coeff: -0.156D-01 0.283D-01 0.127D+00 0.480D+00 0.380D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=1.04D-03 DE= 3.73D-06 OVMax= 2.94D-03 Cycle 6 Pass 0 IDiag 1: E= -117.764925175876 Delta-E= -0.000014671030 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.764925175876 IErMin= 6 ErrMin= 5.84D-05 ErrMax= 5.84D-05 EMaxC= 1.00D-01 BMatC= 9.39D-07 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.202D-01-0.142D-01 0.223D+00 0.116D+00 0.684D+00 Coeff: 0.106D-01-0.202D-01-0.142D-01 0.223D+00 0.116D+00 0.684D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.67D-04 DE=-1.47D-05 OVMax= 4.50D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.764971793702 Delta-E= -0.000046617826 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764971793702 IErMin= 1 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.67D-04 DE=-4.66D-05 OVMax= 2.86D-05 Cycle 8 Pass 1 IDiag 1: E= -117.764971800745 Delta-E= -0.000000007044 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764971800745 IErMin= 2 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-01 0.968D+00 Coeff: 0.323D-01 0.968D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=5.12D-06 DE=-7.04D-09 OVMax= 1.34D-05 Cycle 9 Pass 1 IDiag 1: E= -117.764971800704 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.764971800745 IErMin= 3 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.528D+00 0.484D+00 Coeff: -0.118D-01 0.528D+00 0.484D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.29D-05 DE= 4.16D-11 OVMax= 4.27D-05 Cycle 10 Pass 1 IDiag 1: E= -117.764971799790 Delta-E= 0.000000000914 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.764971800745 IErMin= 3 ErrMin= 1.45D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.381D+00 0.480D+00 0.154D+00 Coeff: -0.162D-01 0.381D+00 0.480D+00 0.154D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=9.46D-06 DE= 9.14D-10 OVMax= 3.36D-05 Cycle 11 Pass 1 IDiag 1: E= -117.764971800985 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.764971800985 IErMin= 5 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-02 0.134D+00 0.205D+00 0.971D-01 0.572D+00 Coeff: -0.845D-02 0.134D+00 0.205D+00 0.971D-01 0.572D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=9.38D-07 DE=-1.19D-09 OVMax= 2.49D-06 Cycle 12 Pass 1 IDiag 1: E= -117.764971800992 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.764971800992 IErMin= 6 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.965D-02 0.194D-01 0.138D-01 0.140D+00 0.818D+00 Coeff: -0.108D-02 0.965D-02 0.194D-01 0.138D-01 0.140D+00 0.818D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.13D-07 DE=-7.11D-12 OVMax= 1.51D-06 Cycle 13 Pass 1 IDiag 1: E= -117.764971800994 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.764971800994 IErMin= 6 ErrMin= 3.35D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 3.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.109D-01 0.221D-01 0.157D-01 0.160D+00 0.939D+00 Coeff-Com: -0.147D+00 Coeff: -0.123D-02 0.109D-01 0.221D-01 0.157D-01 0.160D+00 0.939D+00 Coeff: -0.147D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=1.48D-07 DE=-1.53D-12 OVMax= 5.54D-07 SCF Done: E(UB+HF-LYP) = -117.764971801 A.U. after 13 cycles Convg = 0.8145D-08 -V/T = 2.0085 S**2 = 0.0000 KE= 1.167679784290D+02 PE=-4.117459353157D+02 EE= 1.073485141045D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:55:38 2009, MaxMem= 157286400 cpu: 16.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:55:39 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 Mon Mar 16 09:55:40 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 Mon Mar 16 09:55:45 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.64306732D-04-3.60578263D-01 4.63544776D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003810705 0.006229628 0.000589781 2 6 0.000241968 -0.005513925 0.009854441 3 6 -0.005008216 -0.002159242 -0.010373470 4 1 -0.001306666 -0.001916118 0.001436558 5 1 -0.001112410 -0.002072829 -0.001626877 6 1 0.000673154 0.001633362 -0.003076233 7 1 0.000003422 0.001749019 -0.003796623 8 1 0.001191624 0.001310886 0.003188242 9 1 0.001506419 0.000739220 0.003804182 ------------------------------------------------------------------- Cartesian Forces: Max 0.010373470 RMS 0.003824264 Leave Link 716 at Mon Mar 16 09:55:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003565812 RMS 0.001625949 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 3 4 5 2 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99899. Iteration 1 RMS(Cart)= 0.09232211 RMS(Int)= 0.00528223 Iteration 2 RMS(Cart)= 0.00573450 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75181 0.00106 0.06586 0.00000 0.06586 2.81767 R2 2.75131 0.00105 0.06643 0.00000 0.06643 2.81773 R3 2.11348 0.00027 -0.00638 0.00000 -0.00638 2.10710 R4 2.11353 0.00022 -0.00674 0.00000 -0.00674 2.10679 R5 2.06265 0.00017 0.00154 0.00000 0.00154 2.06419 R6 2.06066 -0.00004 0.00409 0.00000 0.00409 2.06474 R7 2.06262 0.00016 0.00256 0.00000 0.00256 2.06518 R8 2.06061 -0.00004 0.00294 0.00000 0.00294 2.06355 A1 2.11182 0.00188 -0.08603 0.00000 -0.08603 2.02579 A2 1.88476 0.00001 0.02330 0.00000 0.02329 1.90805 A3 1.87848 -0.00037 0.02898 0.00000 0.02898 1.90745 A4 1.87773 -0.00047 0.02993 0.00000 0.02993 1.90766 A5 1.88609 0.00014 0.02111 0.00000 0.02111 1.90720 A6 1.80065 -0.00178 -0.00731 0.00000 -0.00731 1.79334 A7 2.10463 0.00094 -0.01358 0.00000 -0.01358 2.09105 A8 2.10718 -0.00045 -0.01052 0.00000 -0.01052 2.09666 A9 2.06818 -0.00016 0.02352 0.00000 0.02352 2.09170 A10 2.10435 0.00094 0.00522 0.00000 0.00522 2.10957 A11 2.10706 -0.00039 -0.00423 0.00000 -0.00423 2.10282 A12 2.06761 -0.00016 0.00190 0.00000 0.00190 2.06951 D1 0.52560 -0.00192 -0.10979 0.00000 -0.10979 0.41581 D2 -2.70315 0.00263 -0.11597 0.00000 -0.11597 -2.81912 D3 2.69764 -0.00105 -0.11487 0.00000 -0.11487 2.58278 D4 -0.53111 0.00350 -0.12105 0.00000 -0.12105 -0.65215 D5 -1.65233 -0.00327 -0.09771 0.00000 -0.09771 -1.75005 D6 1.40210 0.00128 -0.10389 0.00000 -0.10389 1.29821 D7 0.54005 -0.00215 -0.16092 0.00000 -0.16092 0.37913 D8 -2.70105 0.00244 -0.11662 0.00000 -0.11662 -2.81768 D9 -1.63527 -0.00323 -0.15277 0.00000 -0.15277 -1.78804 D10 1.40681 0.00137 -0.10847 0.00000 -0.10847 1.29834 D11 2.71444 -0.00103 -0.16932 0.00000 -0.16932 2.54511 D12 -0.52667 0.00357 -0.12503 0.00000 -0.12503 -0.65169 Item Value Threshold Converged? Maximum Force 0.003566 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.264550 0.001800 NO RMS Displacement 0.092928 0.001200 NO Predicted change in Energy=-3.856226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:55:48 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 -0.007385 -0.010457 0.001168 2 6 0 1.483559 0.002840 0.012636 3 6 0 -0.674571 1.323027 -0.000698 4 1 0 -0.364363 -0.602396 -0.873741 5 1 0 -0.377049 -0.605704 0.868320 6 1 0 2.015833 0.873752 0.401699 7 1 0 2.042276 -0.887784 -0.284738 8 1 0 -0.143512 2.215245 -0.341638 9 1 0 -1.722527 1.418521 0.291024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491047 0.000000 3 C 1.491080 2.529940 0.000000 4 H 1.115029 2.137004 2.136747 0.000000 5 H 1.114865 2.136442 2.136285 1.742110 0.000000 6 H 2.244028 1.092325 2.757180 3.077513 2.851738 7 H 2.247789 1.092615 3.514203 2.494049 2.694856 8 H 2.256057 2.769044 1.092848 2.875936 3.078358 9 H 2.251156 3.515770 1.091985 2.699146 2.498212 6 7 8 9 6 H 0.000000 7 H 1.890742 0.000000 8 H 2.648570 3.796011 0.000000 9 H 3.779465 4.452447 1.878382 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001726 -0.515152 0.001694 2 6 0 1.264967 0.276878 0.013191 3 6 0 -1.264755 0.271545 -0.019619 4 1 0 0.014204 -1.217072 -0.864587 5 1 0 -0.008328 -1.205133 0.877337 6 1 0 1.259557 1.302265 0.389656 7 1 0 2.209515 -0.193002 -0.271146 8 1 0 -1.276714 1.305479 -0.373390 9 1 0 -2.209859 -0.192161 0.270530 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6517093 9.4537613 8.0309974 Leave Link 202 at Mon Mar 16 09:55:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0910125839 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 Mon Mar 16 09:55:50 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 Mon Mar 16 09:55:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:55:53 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.831049188016 Leave Link 401 at Mon Mar 16 09:55:54 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -113.645377430078 DIIS: error= 7.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.645377430078 IErMin= 1 ErrMin= 7.97D-02 ErrMax= 7.97D-02 EMaxC= 1.00D-01 BMatC= 3.43D+00 BMatP= 3.43D+00 IDIUse=3 WtCom= 2.03D-01 WtEn= 7.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.27D-02 MaxDP=5.87D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.618680646158 Delta-E= -3.973303216080 Rises=F Damp=F DIIS: error= 3.80D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.618680646158 IErMin= 2 ErrMin= 3.80D-02 ErrMax= 3.80D-02 EMaxC= 1.00D-01 BMatC= 4.65D-01 BMatP= 3.43D+00 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 Coeff-Com: 0.801D-01 0.920D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.497D-01 0.950D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.93D-03 MaxDP=1.27D-01 DE=-3.97D+00 OVMax= 1.93D-01 Cycle 3 Pass 0 IDiag 1: E= -117.582066947997 Delta-E= 0.036613698162 Rises=F Damp=F DIIS: error= 4.51D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.618680646158 IErMin= 2 ErrMin= 3.80D-02 ErrMax= 4.51D-02 EMaxC= 1.00D-01 BMatC= 6.15D-01 BMatP= 4.65D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.556D+00 0.444D+00 Coeff: 0.000D+00 0.556D+00 0.444D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.57D-03 MaxDP=8.26D-02 DE= 3.66D-02 OVMax= 1.37D-01 Cycle 4 Pass 0 IDiag 1: E= -117.753549656151 Delta-E= -0.171482708155 Rises=F Damp=F DIIS: error= 1.23D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.753549656151 IErMin= 4 ErrMin= 1.23D-02 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 4.65D-01 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: 0.382D-03 0.330D+00 0.277D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.335D-03 0.290D+00 0.243D+00 0.467D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.42D-03 MaxDP=9.57D-02 DE=-1.71D-01 OVMax= 3.04D-01 Cycle 5 Pass 0 IDiag 1: E= -117.700608545602 Delta-E= 0.052941110550 Rises=F Damp=F DIIS: error= 3.34D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.753549656151 IErMin= 4 ErrMin= 1.23D-02 ErrMax= 3.34D-02 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 2.11D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.776D+00 0.224D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.776D+00 0.224D+00 Gap= 0.053 Goal= None Shift= 0.000 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.31D-03 MaxDP=4.72D-02 DE= 5.29D-02 OVMax= 1.58D-01 Cycle 6 Pass 0 IDiag 1: E= -117.754734602007 Delta-E= -0.054126056406 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.754734602007 IErMin= 6 ErrMin= 1.15D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 2.11D-02 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.289D-04 0.872D-02 0.789D-02 0.391D+00-0.862D-01 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.475D+00 0.000D+00 0.525D+00 Coeff: 0.256D-04 0.772D-02 0.698D-02 0.401D+00-0.763D-01 0.661D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=2.30D-02 DE=-5.41D-02 OVMax= 6.89D-02 Cycle 7 Pass 0 IDiag 1: E= -117.760906214735 Delta-E= -0.006171612728 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.760906214735 IErMin= 7 ErrMin= 5.20D-04 ErrMax= 5.20D-04 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 1.78D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: -0.238D-04 0.957D-03 0.110D-02 0.163D+00-0.501D-01 0.300D+00 Coeff-Com: 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.236D-04 0.952D-03 0.110D-02 0.162D+00-0.498D-01 0.299D+00 Coeff: 0.587D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=6.40D-04 DE=-6.17D-03 OVMax= 8.97D-04 Cycle 8 Pass 0 IDiag 1: E= -117.760916963133 Delta-E= -0.000010748398 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.760916963133 IErMin= 8 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 5.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.132D-05 0.640D-03 0.152D-04 0.228D-01-0.104D-01 0.217D-01 Coeff-Com: 0.186D+00 0.779D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.131D-05 0.638D-03 0.151D-04 0.227D-01-0.104D-01 0.216D-01 Coeff: 0.185D+00 0.780D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=6.45D-04 DE=-1.07D-05 OVMax= 1.97D-03 Cycle 9 Pass 0 IDiag 1: E= -117.760923845883 Delta-E= -0.000006882750 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.760923845883 IErMin= 9 ErrMin= 7.19D-05 ErrMax= 7.19D-05 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05 0.216D-03-0.110D-03-0.190D-02 0.476D-03-0.128D-01 Coeff-Com: -0.410D-02 0.121D+00 0.897D+00 Coeff: 0.113D-05 0.216D-03-0.110D-03-0.190D-02 0.476D-03-0.128D-01 Coeff: -0.410D-02 0.121D+00 0.897D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=1.52D-04 DE=-6.88D-06 OVMax= 4.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -117.760983732303 Delta-E= -0.000059886420 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.760983732303 IErMin= 1 ErrMin= 7.46D-06 ErrMax= 7.46D-06 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=1.52D-04 DE=-5.99D-05 OVMax= 3.24D-04 Cycle 11 Pass 1 IDiag 1: E= -117.760983659671 Delta-E= 0.000000072632 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.760983732303 IErMin= 1 ErrMin= 7.46D-06 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D+00 0.174D+00 Coeff: 0.826D+00 0.174D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=1.33D-04 DE= 7.26D-08 OVMax= 4.34D-04 Cycle 12 Pass 1 IDiag 1: E= -117.760983714321 Delta-E= -0.000000054650 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.760983732303 IErMin= 1 ErrMin= 7.46D-06 ErrMax= 2.67D-05 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-02 0.367D+00 0.626D+00 Coeff: 0.703D-02 0.367D+00 0.626D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=7.28D-05 DE=-5.47D-08 OVMax= 2.36D-04 Cycle 13 Pass 1 IDiag 1: E= -117.760983745689 Delta-E= -0.000000031368 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.760983745689 IErMin= 4 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.254D+00 0.434D+00 0.312D+00 Coeff: -0.224D-03 0.254D+00 0.434D+00 0.312D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.20D-05 DE=-3.14D-08 OVMax= 7.18D-05 Cycle 14 Pass 1 IDiag 1: E= -117.760983750421 Delta-E= -0.000000004732 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760983750421 IErMin= 4 ErrMin= 3.91D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.270D+00 0.467D+00 0.122D+01-0.938D+00 Coeff: -0.187D-01 0.270D+00 0.467D+00 0.122D+01-0.938D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=5.51D-05 DE=-4.73D-09 OVMax= 1.84D-04 Cycle 15 Pass 1 IDiag 1: E= -117.760983742339 Delta-E= 0.000000008082 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.760983750421 IErMin= 6 ErrMin= 7.25D-07 ErrMax= 7.25D-07 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.611D-01 0.107D+00 0.549D+00-0.492D+00 0.787D+00 Coeff: -0.113D-01 0.611D-01 0.107D+00 0.549D+00-0.492D+00 0.787D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=7.51D-06 DE= 8.08D-09 OVMax= 2.40D-05 Cycle 16 Pass 1 IDiag 1: E= -117.760983742237 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.760983750421 IErMin= 7 ErrMin= 4.13D-08 ErrMax= 4.13D-08 EMaxC= 1.00D-01 BMatC= 7.78D-13 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.937D-02 0.160D-01 0.103D+00-0.992D-01 0.210D+00 Coeff-Com: 0.764D+00 Coeff: -0.226D-02 0.937D-02 0.160D-01 0.103D+00-0.992D-01 0.210D+00 Coeff: 0.764D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=1.29D-07 DE= 1.02D-10 OVMax= 3.39D-07 SCF Done: E(UB+HF-LYP) = -117.760983742 A.U. after 16 cycles Convg = 0.9824D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.166506595055D+02 PE=-4.101310098626D+02 EE= 1.066283540309D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:56:15 2009, MaxMem= 157286400 cpu: 19.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:56:16 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 Mon Mar 16 09:56:17 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 Mon Mar 16 09:56:22 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.62378505D-03-3.65741768D-01 1.33390923D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022811898 0.037000889 -0.001034844 2 6 -0.019262458 -0.016813749 0.009613926 3 6 -0.007040346 -0.022602430 -0.008794497 4 1 0.000132334 0.000302170 -0.000127853 5 1 0.000136431 0.000571189 0.000420236 6 1 0.000917869 -0.001190152 -0.001558525 7 1 0.000182254 0.003442733 -0.004049564 8 1 -0.000010554 -0.001074953 0.000994550 9 1 0.002132573 0.000364302 0.004536571 ------------------------------------------------------------------- Cartesian Forces: Max 0.037000889 RMS 0.011114715 Leave Link 716 at Mon Mar 16 09:56:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027299084 RMS 0.007572020 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 3 4 5 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02925732 RMS(Int)= 0.00035500 Iteration 2 RMS(Cart)= 0.00059742 RMS(Int)= 0.00005815 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81767 -0.01826 0.00000 -0.03344 -0.03344 2.78423 R2 2.81773 -0.01864 0.00000 -0.03415 -0.03415 2.78358 R3 2.10710 -0.00010 0.00000 -0.00019 -0.00019 2.10691 R4 2.10679 -0.00002 0.00000 -0.00004 -0.00004 2.10675 R5 2.06419 -0.00106 0.00000 -0.00193 -0.00193 2.06226 R6 2.06474 -0.00161 0.00000 -0.00295 -0.00295 2.06179 R7 2.06518 -0.00119 0.00000 -0.00219 -0.00219 2.06300 R8 2.06355 -0.00080 0.00000 -0.00147 -0.00147 2.06208 A1 2.02579 0.02730 0.00000 0.05000 0.05008 2.07587 A2 1.90805 -0.00713 0.00000 -0.01306 -0.01304 1.89501 A3 1.90745 -0.00939 0.00000 -0.01720 -0.01719 1.89026 A4 1.90766 -0.00931 0.00000 -0.01704 -0.01706 1.89060 A5 1.90720 -0.00756 0.00000 -0.01385 -0.01382 1.89338 A6 1.79334 0.00314 0.00000 0.00576 0.00551 1.79885 A7 2.09105 0.00157 0.00000 0.00287 0.00286 2.09391 A8 2.09666 0.00055 0.00000 0.00102 0.00101 2.09767 A9 2.09170 -0.00182 0.00000 -0.00333 -0.00334 2.08836 A10 2.10957 -0.00032 0.00000 -0.00059 -0.00059 2.10897 A11 2.10282 -0.00003 0.00000 -0.00006 -0.00007 2.10276 A12 2.06951 0.00051 0.00000 0.00094 0.00093 2.07044 D1 0.41581 -0.00047 0.00000 -0.00085 -0.00089 0.41492 D2 -2.81912 0.00313 0.00000 0.00574 0.00570 -2.81342 D3 2.58278 0.00173 0.00000 0.00317 0.00313 2.58590 D4 -0.65215 0.00533 0.00000 0.00976 0.00972 -0.64243 D5 -1.75005 -0.00310 0.00000 -0.00568 -0.00560 -1.75565 D6 1.29821 0.00050 0.00000 0.00091 0.00099 1.29920 D7 0.37913 0.00011 0.00000 0.00020 0.00017 0.37930 D8 -2.81768 0.00347 0.00000 0.00636 0.00633 -2.81135 D9 -1.78804 -0.00321 0.00000 -0.00587 -0.00579 -1.79383 D10 1.29834 0.00016 0.00000 0.00028 0.00037 1.29870 D11 2.54511 0.00180 0.00000 0.00329 0.00324 2.54835 D12 -0.65169 0.00516 0.00000 0.00945 0.00939 -0.64230 Item Value Threshold Converged? Maximum Force 0.027299 0.000450 NO RMS Force 0.007572 0.000300 NO Maximum Displacement 0.058219 0.001800 NO RMS Displacement 0.029088 0.001200 NO Predicted change in Energy=-3.911410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:56:25 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 0.008838 0.016830 0.001138 2 6 0 1.481913 -0.006970 0.016665 3 6 0 -0.682973 1.317261 -0.004604 4 1 0 -0.346700 -0.573208 -0.875513 5 1 0 -0.360092 -0.575924 0.870279 6 1 0 2.036944 0.848795 0.404665 7 1 0 2.019229 -0.908108 -0.282734 8 1 0 -0.173430 2.220657 -0.345240 9 1 0 -1.731469 1.387713 0.289377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473350 0.000000 3 C 1.473010 2.537868 0.000000 4 H 1.114930 2.111974 2.108420 0.000000 5 H 1.114842 2.108399 2.110408 1.745846 0.000000 6 H 2.228950 1.091301 2.790145 3.056585 2.827084 7 H 2.231091 1.091053 3.511626 2.461943 2.664761 8 H 2.238315 2.798832 1.091691 2.849016 3.055027 9 H 2.234071 3.513594 1.091207 2.668289 2.464547 6 7 8 9 6 H 0.000000 7 H 1.886675 0.000000 8 H 2.707419 3.821103 0.000000 9 H 3.808499 4.434619 1.877238 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001188 -0.486166 0.001508 2 6 0 1.269045 0.264280 0.012874 3 6 0 -1.268617 0.260107 -0.019168 4 1 0 0.010539 -1.186143 -0.866255 5 1 0 -0.006900 -1.173199 0.879456 6 1 0 1.292809 1.288827 0.387944 7 1 0 2.199621 -0.226423 -0.276324 8 1 0 -1.305428 1.292158 -0.373154 9 1 0 -2.200336 -0.224549 0.277047 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6787878 9.3963676 8.0800295 Leave Link 202 at Mon Mar 16 09:56:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4933787048 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 Mon Mar 16 09:56:27 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 Mon Mar 16 09:56:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:56:30 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.837179917858 Leave Link 401 at Mon Mar 16 09:56:31 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.763081788134 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763081788134 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.25D-04 MaxDP=4.40D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -117.763364221362 Delta-E= -0.000282433228 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763364221362 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.987D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.61D-03 DE=-2.82D-04 OVMax= 2.30D-03 Cycle 3 Pass 0 IDiag 1: E= -117.763656738410 Delta-E= -0.000292517048 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.763656738410 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.569D+00 0.106D+01 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.106D+01 0.512D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.83D-05 MaxDP=2.31D-03 DE=-2.93D-04 OVMax= 5.93D-03 Cycle 4 Pass 0 IDiag 1: E= -117.763650332216 Delta-E= 0.000006406194 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.763656738410 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 7.08D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.479D+00 0.888D+00 0.458D+00 0.134D+00 Coeff-En: 0.000D+00 0.000D+00 0.571D+00 0.429D+00 Coeff: -0.131D+00 0.243D+00 0.540D+00 0.348D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.62D-03 DE= 6.41D-06 OVMax= 1.12D-02 Cycle 5 Pass 0 IDiag 1: E= -117.763618574706 Delta-E= 0.000031757510 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.763656738410 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.300D-01 0.524D-01 0.184D+00 0.493D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.776D-01 0.580D+00 0.343D+00 Coeff: -0.711D-02 0.124D-01 0.103D+00 0.559D+00 0.333D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=1.88D-03 DE= 3.18D-05 OVMax= 5.23D-03 Cycle 6 Pass 0 IDiag 1: E= -117.763672257783 Delta-E= -0.000053683076 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763672257783 IErMin= 6 ErrMin= 2.21D-04 ErrMax= 2.21D-04 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.516D-02-0.103D-01-0.275D-01 0.298D+00 0.652D-01 0.670D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.207D+00 0.000D+00 0.793D+00 Coeff: 0.515D-02-0.103D-01-0.275D-01 0.298D+00 0.651D-01 0.670D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=4.81D-04 DE=-5.37D-05 OVMax= 1.43D-03 Cycle 7 Pass 0 IDiag 1: E= -117.763674808848 Delta-E= -0.000002551065 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763674808848 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 7.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-02-0.793D-02-0.202D-01 0.106D+00 0.152D-01 0.288D+00 Coeff-Com: 0.614D+00 Coeff: 0.421D-02-0.793D-02-0.202D-01 0.106D+00 0.152D-01 0.288D+00 Coeff: 0.614D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-2.55D-06 OVMax= 8.04D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.763728967262 Delta-E= -0.000054158414 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763728967262 IErMin= 1 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-5.42D-05 OVMax= 3.58D-05 Cycle 9 Pass 1 IDiag 1: E= -117.763728975758 Delta-E= -0.000000008496 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763728975758 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01 0.982D+00 Coeff: 0.179D-01 0.982D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.15D-05 DE=-8.50D-09 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -117.763728967598 Delta-E= 0.000000008160 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.763728975758 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.869D+00 0.143D+00 Coeff: -0.119D-01 0.869D+00 0.143D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.15D-05 DE= 8.16D-09 OVMax= 1.03D-04 Cycle 11 Pass 1 IDiag 1: E= -117.763728975728 Delta-E= -0.000000008130 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.763728975758 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.415D+00 0.147D+00 0.458D+00 Coeff: -0.199D-01 0.415D+00 0.147D+00 0.458D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=8.78D-06 DE=-8.13D-09 OVMax= 2.71D-05 Cycle 12 Pass 1 IDiag 1: E= -117.763728976189 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.763728976189 IErMin= 5 ErrMin= 6.58D-07 ErrMax= 6.58D-07 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.211D+00 0.805D-01 0.270D+00 0.450D+00 Coeff: -0.115D-01 0.211D+00 0.805D-01 0.270D+00 0.450D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.89D-06 DE=-4.61D-10 OVMax= 1.61D-05 Cycle 13 Pass 1 IDiag 1: E= -117.763728976371 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763728976371 IErMin= 5 ErrMin= 6.58D-07 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 7.13D-11 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.208D+00 0.893D-01 0.326D+00 0.116D+01-0.770D+00 Coeff: -0.136D-01 0.208D+00 0.893D-01 0.326D+00 0.116D+01-0.770D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=9.51D-06 DE=-1.82D-10 OVMax= 3.21D-05 Cycle 14 Pass 1 IDiag 1: E= -117.763728976104 Delta-E= 0.000000000266 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -117.763728976371 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.119D-01 0.848D-02 0.404D-01 0.348D+00-0.394D+00 Coeff-Com: 0.987D+00 Coeff: -0.166D-02 0.119D-01 0.848D-02 0.404D-01 0.348D+00-0.394D+00 Coeff: 0.987D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=1.99D-06 DE= 2.66D-10 OVMax= 6.73D-06 Cycle 15 Pass 1 IDiag 1: E= -117.763728976096 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 8.06D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -117.763728976371 IErMin= 8 ErrMin= 8.06D-09 ErrMax= 8.06D-09 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.470D-02-0.123D-02-0.249D-02 0.498D-01-0.733D-01 Coeff-Com: 0.250D+00 0.781D+00 Coeff: 0.122D-03-0.470D-02-0.123D-02-0.249D-02 0.498D-01-0.733D-01 Coeff: 0.250D+00 0.781D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=4.00D-08 DE= 8.13D-12 OVMax= 9.68D-08 SCF Done: E(UB+HF-LYP) = -117.763728976 A.U. after 15 cycles Convg = 0.2535D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.167132633781D+02 PE=-4.109774763984D+02 EE= 1.070071053393D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:56:52 2009, MaxMem= 157286400 cpu: 19.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:56:53 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 Mon Mar 16 09:56:55 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 Mon Mar 16 09:57:00 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.89645144D-03-3.68882441D-01 1.34595206D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016075503 0.025662774 -0.001041409 2 6 -0.011761159 -0.012014335 0.008959668 3 6 -0.006533636 -0.013818129 -0.007936517 4 1 -0.000925181 -0.001484723 0.000107935 5 1 -0.000883378 -0.001213687 0.000134349 6 1 0.001741679 -0.000135588 -0.002017397 7 1 0.000467683 0.002283086 -0.003465510 8 1 0.000250950 0.000429285 0.001571564 9 1 0.001567539 0.000291317 0.003687316 ------------------------------------------------------------------- Cartesian Forces: Max 0.025662774 RMS 0.007761271 Leave Link 716 at Mon Mar 16 09:57:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019136210 RMS 0.004871810 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 3 4 5 7 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02909946 RMS(Int)= 0.00036790 Iteration 2 RMS(Cart)= 0.00056930 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78423 -0.00935 0.00000 -0.02444 -0.02444 2.75979 R2 2.78358 -0.00934 0.00000 -0.02440 -0.02440 2.75919 R3 2.10691 0.00100 0.00000 0.00260 0.00260 2.10951 R4 2.10675 0.00104 0.00000 0.00272 0.00272 2.10947 R5 2.06226 0.00006 0.00000 0.00016 0.00016 2.06242 R6 2.06179 -0.00070 0.00000 -0.00184 -0.00184 2.05995 R7 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R8 2.06208 -0.00049 0.00000 -0.00129 -0.00129 2.06079 A1 2.07587 0.01914 0.00000 0.05000 0.05005 2.12592 A2 1.89501 -0.00491 0.00000 -0.01284 -0.01285 1.88217 A3 1.89026 -0.00619 0.00000 -0.01616 -0.01617 1.87409 A4 1.89060 -0.00606 0.00000 -0.01585 -0.01588 1.87471 A5 1.89338 -0.00525 0.00000 -0.01372 -0.01371 1.87966 A6 1.79885 0.00096 0.00000 0.00250 0.00226 1.80112 A7 2.09391 0.00218 0.00000 0.00570 0.00569 2.09960 A8 2.09767 -0.00006 0.00000 -0.00015 -0.00017 2.09750 A9 2.08836 -0.00185 0.00000 -0.00483 -0.00485 2.08351 A10 2.10897 0.00066 0.00000 0.00173 0.00172 2.11070 A11 2.10276 -0.00055 0.00000 -0.00145 -0.00146 2.10130 A12 2.07044 0.00003 0.00000 0.00007 0.00006 2.07050 D1 0.41492 -0.00116 0.00000 -0.00304 -0.00307 0.41185 D2 -2.81342 0.00240 0.00000 0.00628 0.00625 -2.80717 D3 2.58590 0.00104 0.00000 0.00271 0.00267 2.58857 D4 -0.64243 0.00460 0.00000 0.01203 0.01199 -0.63044 D5 -1.75565 -0.00326 0.00000 -0.00852 -0.00845 -1.76410 D6 1.29920 0.00031 0.00000 0.00080 0.00087 1.30007 D7 0.37930 -0.00061 0.00000 -0.00160 -0.00161 0.37769 D8 -2.81135 0.00270 0.00000 0.00706 0.00704 -2.80431 D9 -1.79383 -0.00332 0.00000 -0.00868 -0.00861 -1.80244 D10 1.29870 -0.00001 0.00000 -0.00003 0.00004 1.29875 D11 2.54835 0.00107 0.00000 0.00279 0.00273 2.55108 D12 -0.64230 0.00438 0.00000 0.01144 0.01138 -0.63092 Item Value Threshold Converged? Maximum Force 0.019136 0.000450 NO RMS Force 0.004872 0.000300 NO Maximum Displacement 0.062609 0.001800 NO RMS Displacement 0.028920 0.001200 NO Predicted change in Energy=-3.674293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:57:02 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 0.024355 0.042945 0.001065 2 6 0 1.483392 -0.017154 0.021500 3 6 0 -0.693399 1.314405 -0.009207 4 1 0 -0.329994 -0.547817 -0.877329 5 1 0 -0.345929 -0.548718 0.872221 6 1 0 2.063732 0.823045 0.406723 7 1 0 1.998545 -0.929137 -0.280455 8 1 0 -0.206561 2.230924 -0.347903 9 1 0 -1.741879 1.358552 0.287417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460417 0.000000 3 C 1.460098 2.551943 0.000000 4 H 1.116307 2.092335 2.086521 0.000000 5 H 1.116283 2.086312 2.090186 1.749622 0.000000 6 H 2.220849 1.091387 2.831290 3.042693 2.811563 7 H 2.218473 1.090079 3.514771 2.433877 2.640064 8 H 2.227634 2.836592 1.091666 2.831419 3.038838 9 H 2.220901 3.516483 1.090525 2.642782 2.434820 6 7 8 9 6 H 0.000000 7 H 1.883244 0.000000 8 H 2.775935 3.853963 0.000000 9 H 3.844954 4.421173 1.876663 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000818 -0.458832 0.001268 2 6 0 1.276038 0.252854 0.012854 3 6 0 -1.275705 0.249664 -0.018945 4 1 0 0.007947 -1.159245 -0.867934 5 1 0 -0.005942 -1.145197 0.881577 6 1 0 1.331390 1.277492 0.384580 7 1 0 2.192069 -0.259252 -0.281946 8 1 0 -1.339637 1.280908 -0.371342 9 1 0 -2.192731 -0.256825 0.284000 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6101222 9.2985635 8.0858340 Leave Link 202 at Mon Mar 16 09:57:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7394182733 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 Mon Mar 16 09:57:05 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 Mon Mar 16 09:57:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:57:08 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.841469242482 Leave Link 401 at Mon Mar 16 09:57:09 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.764656439491 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764656439491 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.12D-04 MaxDP=4.65D-03 OVMax= 9.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.764921684812 Delta-E= -0.000265245320 Rises=F Damp=T DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764921684812 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=2.73D-03 DE=-2.65D-04 OVMax= 2.55D-03 Cycle 3 Pass 0 IDiag 1: E= -117.765199712527 Delta-E= -0.000278027716 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.765199712527 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.608D+00 0.113D+01 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.113D+01 0.475D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.66D-03 DE=-2.78D-04 OVMax= 7.30D-03 Cycle 4 Pass 0 IDiag 1: E= -117.765178447041 Delta-E= 0.000021265487 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.765199712527 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 7.85D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.68D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.487D+00 0.902D+00 0.444D+00 0.140D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.128D+00 0.237D+00 0.613D+00 0.278D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.76D-03 DE= 2.13D-05 OVMax= 8.19D-03 Cycle 5 Pass 0 IDiag 1: E= -117.765201004908 Delta-E= -0.000022557867 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765201004908 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 4.68D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.312D-01 0.547D-01 0.264D+00 0.301D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.317D+00 0.519D+00 Coeff: -0.310D-01 0.545D-01 0.264D+00 0.301D+00 0.411D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.12D-03 DE=-2.26D-05 OVMax= 2.82D-03 Cycle 6 Pass 0 IDiag 1: E= -117.765213856563 Delta-E= -0.000012851655 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765213856563 IErMin= 6 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Coeff: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-1.29D-05 OVMax= 1.82D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.765249902545 Delta-E= -0.000036045982 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765249902545 IErMin= 1 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-3.60D-05 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.765249908690 Delta-E= -0.000000006145 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765249908690 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.44D-05 DE=-6.15D-09 OVMax= 7.04D-05 Cycle 9 Pass 1 IDiag 1: E= -117.765249904649 Delta-E= 0.000000004041 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.765249908690 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01 0.713D+00 0.234D+00 Coeff: 0.529D-01 0.713D+00 0.234D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.45D-05 DE= 4.04D-09 OVMax= 1.11D-04 Cycle 10 Pass 1 IDiag 1: E= -117.765249906077 Delta-E= -0.000000001428 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.765249908690 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Coeff: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.70D-05 DE=-1.43D-09 OVMax= 5.19D-05 Cycle 11 Pass 1 IDiag 1: E= -117.765249909370 Delta-E= -0.000000003293 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765249909370 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.650D+00 Coeff: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.650D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.92D-07 DE=-3.29D-09 OVMax= 1.62D-06 Cycle 12 Pass 1 IDiag 1: E= -117.765249909374 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765249909374 IErMin= 6 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.141D-01 0.129D-01 0.143D-01 0.142D+00 0.818D+00 Coeff: -0.150D-02 0.141D-01 0.129D-01 0.143D-01 0.142D+00 0.818D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=8.15D-07 DE=-3.21D-12 OVMax= 2.72D-06 Cycle 13 Pass 1 IDiag 1: E= -117.765249909377 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.765249909377 IErMin= 6 ErrMin= 6.17D-08 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.114D-01 0.113D-01 0.135D-01 0.173D+00 0.131D+01 Coeff-Com: -0.514D+00 Coeff: -0.156D-02 0.114D-01 0.113D-01 0.135D-01 0.173D+00 0.131D+01 Coeff: -0.514D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=9.95D-07 DE=-3.78D-12 OVMax= 3.34D-06 Cycle 14 Pass 1 IDiag 1: E= -117.765249909373 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.765249909377 IErMin= 8 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 3.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04-0.419D-02-0.284D-02-0.146D-02 0.485D-01 0.761D+00 Coeff-Com: -0.653D+00 0.852D+00 Coeff: -0.396D-04-0.419D-02-0.284D-02-0.146D-02 0.485D-01 0.761D+00 Coeff: -0.653D+00 0.852D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=5.14D-07 DE= 4.15D-12 OVMax= 1.67D-06 Cycle 15 Pass 1 IDiag 1: E= -117.765249909373 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.08D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.765249909377 IErMin= 9 ErrMin= 3.08D-09 ErrMax= 3.08D-09 EMaxC= 1.00D-01 BMatC= 4.02D-15 BMatP= 2.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.530D-03 0.129D+00 Coeff-Com: -0.171D+00 0.287D+00 0.761D+00 Coeff: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.530D-03 0.129D+00 Coeff: -0.171D+00 0.287D+00 0.761D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.45D-09 MaxDP=2.93D-08 DE= 6.54D-13 OVMax= 9.00D-08 SCF Done: E(UB+HF-LYP) = -117.765249909 A.U. after 15 cycles Convg = 0.1446D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167537412740D+02 PE=-4.114930393341D+02 EE= 1.072346298774D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:57:31 2009, MaxMem= 157286400 cpu: 20.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:57:32 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 Mon Mar 16 09:57:33 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 Mon Mar 16 09:57:39 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.63523211D-03-3.69276909D-01 1.35865075D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009829367 0.015387646 -0.001033076 2 6 -0.005363071 -0.007274891 0.008406816 3 6 -0.005132961 -0.006284864 -0.007291578 4 1 -0.001552646 -0.002551136 0.000860755 5 1 -0.001481409 -0.002287469 -0.000638920 6 1 0.001949962 0.000375923 -0.002659135 7 1 0.000438105 0.001374016 -0.002807984 8 1 0.000265101 0.001136224 0.002317496 9 1 0.001047552 0.000124550 0.002845626 ------------------------------------------------------------------- Cartesian Forces: Max 0.015387646 RMS 0.004945089 Leave Link 716 at Mon Mar 16 09:57:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010934861 RMS 0.002769068 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 3 4 5 7 8 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03056020 RMS(Int)= 0.00043772 Iteration 2 RMS(Cart)= 0.00058895 RMS(Int)= 0.00005644 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75979 -0.00270 0.00000 -0.01236 -0.01236 2.74742 R2 2.75919 -0.00248 0.00000 -0.01135 -0.01135 2.74784 R3 2.10951 0.00117 0.00000 0.00533 0.00533 2.11484 R4 2.10947 0.00121 0.00000 0.00551 0.00551 2.11498 R5 2.06242 0.00039 0.00000 0.00177 0.00177 2.06419 R6 2.05995 -0.00016 0.00000 -0.00075 -0.00075 2.05920 R7 2.06295 0.00035 0.00000 0.00161 0.00161 2.06456 R8 2.06079 -0.00023 0.00000 -0.00104 -0.00104 2.05975 A1 2.12592 0.01093 0.00000 0.05000 0.04998 2.17591 A2 1.88217 -0.00272 0.00000 -0.01246 -0.01253 1.86963 A3 1.87409 -0.00309 0.00000 -0.01412 -0.01416 1.85993 A4 1.87471 -0.00294 0.00000 -0.01344 -0.01352 1.86119 A5 1.87966 -0.00298 0.00000 -0.01362 -0.01366 1.86601 A6 1.80112 -0.00090 0.00000 -0.00412 -0.00436 1.79676 A7 2.09960 0.00245 0.00000 0.01121 0.01117 2.11077 A8 2.09750 -0.00060 0.00000 -0.00274 -0.00278 2.09472 A9 2.08351 -0.00162 0.00000 -0.00738 -0.00742 2.07609 A10 2.11070 0.00135 0.00000 0.00615 0.00612 2.11682 A11 2.10130 -0.00099 0.00000 -0.00452 -0.00455 2.09674 A12 2.07050 -0.00025 0.00000 -0.00112 -0.00115 2.06935 D1 0.41185 -0.00177 0.00000 -0.00810 -0.00812 0.40373 D2 -2.80717 0.00172 0.00000 0.00786 0.00784 -2.79933 D3 2.58857 0.00033 0.00000 0.00150 0.00145 2.59003 D4 -0.63044 0.00382 0.00000 0.01746 0.01741 -0.61303 D5 -1.76410 -0.00337 0.00000 -0.01541 -0.01536 -1.77946 D6 1.30007 0.00012 0.00000 0.00054 0.00060 1.30067 D7 0.37769 -0.00126 0.00000 -0.00577 -0.00576 0.37192 D8 -2.80431 0.00197 0.00000 0.00902 0.00902 -2.79529 D9 -1.80244 -0.00341 0.00000 -0.01559 -0.01554 -1.81798 D10 1.29875 -0.00018 0.00000 -0.00081 -0.00076 1.29799 D11 2.55108 0.00032 0.00000 0.00148 0.00142 2.55250 D12 -0.63092 0.00356 0.00000 0.01626 0.01621 -0.61471 Item Value Threshold Converged? Maximum Force 0.010935 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.073344 0.001800 NO RMS Displacement 0.030358 0.001200 NO Predicted change in Energy=-3.671141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:57:41 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 0.039213 0.068031 0.000866 2 6 0 1.489655 -0.027991 0.028264 3 6 0 -0.706983 1.315952 -0.015543 4 1 0 -0.313908 -0.528054 -0.878017 5 1 0 -0.336352 -0.524492 0.872918 6 1 0 2.099927 0.795332 0.406257 7 1 0 1.980735 -0.951452 -0.277460 8 1 0 -0.245373 2.248668 -0.348043 9 1 0 -1.754654 1.331050 0.284791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453875 0.000000 3 C 1.454092 2.575523 0.000000 4 H 1.119127 2.079482 2.073337 0.000000 5 H 1.119199 2.072258 2.077008 1.751082 0.000000 6 H 2.222578 1.092325 2.885776 3.037649 2.809833 7 H 2.210501 1.089682 3.526123 2.409423 2.621937 8 H 2.226635 2.887058 1.092520 2.827676 3.031409 9 H 2.212191 3.526802 1.089973 2.623764 2.408425 6 7 8 9 6 H 0.000000 7 H 1.879609 0.000000 8 H 2.860347 3.898885 0.000000 9 H 3.893525 4.413510 1.876281 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000601 -0.433311 0.000899 2 6 0 1.287584 0.242899 0.013672 3 6 0 -1.287725 0.240624 -0.019422 4 1 0 0.007317 -1.138069 -0.868421 5 1 0 -0.006416 -1.122708 0.882540 6 1 0 1.379317 1.268854 0.377230 7 1 0 2.187525 -0.292099 -0.288470 8 1 0 -1.382852 1.272427 -0.365735 9 1 0 -2.187650 -0.289675 0.291961 --------------------------------------------------------------------- Rotational constants (GHZ): 43.3695108 9.1415382 8.0295830 Leave Link 202 at Mon Mar 16 09:57:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7700226447 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 Mon Mar 16 09:57:43 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 Mon Mar 16 09:57:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:57:46 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.843834930930 Leave Link 401 at Mon Mar 16 09:57:48 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.765487438943 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765487438943 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.09D-04 MaxDP=5.12D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.765750117614 Delta-E= -0.000262678672 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765750117614 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.95D-03 DE=-2.63D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766028055742 Delta-E= -0.000277938127 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766028055742 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.692D+00 0.129D+01 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.690D+00 0.129D+01 0.403D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.63D-03 DE=-2.78D-04 OVMax= 7.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766005574805 Delta-E= 0.000022480937 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766028055742 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 3.74D-05 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.485D+00 0.899D+00 0.418D+00 0.167D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.135D+00 0.251D+00 0.602D+00 0.283D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.94D-05 MaxDP=2.06D-03 DE= 2.25D-05 OVMax= 5.89D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766037566149 Delta-E= -0.000031991344 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766037566149 IErMin= 5 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 8.14D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.389D-01 0.701D-01 0.302D+00 0.191D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.114D+00 0.767D+00 Coeff: -0.388D-01 0.700D-01 0.301D+00 0.191D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.17D-04 DE=-3.20D-05 OVMax= 7.09D-04 Cycle 6 Pass 0 IDiag 1: E= -117.766039901229 Delta-E= -0.000002335081 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766039901229 IErMin= 6 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 8.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Coeff: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.06D-05 DE=-2.34D-06 OVMax= 1.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.766048872758 Delta-E= -0.000008971529 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766048872758 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.06D-05 DE=-8.97D-06 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.766048877236 Delta-E= -0.000000004478 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766048877236 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.875D+00 Coeff: 0.125D+00 0.875D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.06D-05 DE=-4.48D-09 OVMax= 9.05D-05 Cycle 9 Pass 1 IDiag 1: E= -117.766048870196 Delta-E= 0.000000007040 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766048877236 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 9.86D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-01 0.780D+00 0.175D+00 Coeff: 0.446D-01 0.780D+00 0.175D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.16D-05 DE= 7.04D-09 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766048876866 Delta-E= -0.000000006670 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.766048877236 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Coeff: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=8.99D-06 DE=-6.67D-09 OVMax= 2.54D-05 Cycle 11 Pass 1 IDiag 1: E= -117.766048877751 Delta-E= -0.000000000885 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766048877751 IErMin= 5 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.713D+00 Coeff: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.713D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=3.18D-07 DE=-8.85D-10 OVMax= 8.11D-07 Cycle 12 Pass 1 IDiag 1: E= -117.766048877753 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766048877753 IErMin= 6 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 3.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-03 0.104D-01 0.583D-02 0.160D-01 0.214D+00 0.755D+00 Coeff: -0.996D-03 0.104D-01 0.583D-02 0.160D-01 0.214D+00 0.755D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=3.30D-07 DE=-1.11D-12 OVMax= 1.07D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766048877753 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.766048877753 IErMin= 6 ErrMin= 2.79D-08 ErrMax= 4.78D-08 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 2.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-03 0.961D-02 0.537D-02 0.148D-01 0.199D+00 0.704D+00 Coeff-Com: 0.679D-01 Coeff: -0.925D-03 0.961D-02 0.537D-02 0.148D-01 0.199D+00 0.704D+00 Coeff: 0.679D-01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=5.58D-08 DE=-5.97D-13 OVMax= 1.84D-07 SCF Done: E(UB+HF-LYP) = -117.766048878 A.U. after 13 cycles Convg = 0.2704D-08 -V/T = 2.0086 S**2 = 0.0000 KE= 1.167634874363D+02 PE=-4.115536612120D+02 EE= 1.072541022533D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:58:06 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 Mon Mar 16 09:58:07 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 Mon Mar 16 09:58:08 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 Mon Mar 16 09:58:14 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.49582979D-03-3.66447156D-01 1.36679255D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004781447 0.007525170 -0.000960329 2 6 -0.001767893 -0.002852453 0.007750883 3 6 -0.002195178 -0.001758710 -0.006710531 4 1 -0.001651206 -0.002657883 0.002038518 5 1 -0.001493763 -0.002449569 -0.001811137 6 1 0.001367960 0.000582314 -0.003342833 7 1 0.000123483 0.000693694 -0.002104839 8 1 0.000266629 0.001018119 0.003121295 9 1 0.000568521 -0.000100684 0.002018972 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750883 RMS 0.003125307 Leave Link 716 at Mon Mar 16 09:58:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367923 RMS 0.001522513 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 3 4 5 7 8 9 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03532222 RMS(Int)= 0.00097404 Iteration 2 RMS(Cart)= 0.00100704 RMS(Int)= 0.00018388 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00018388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74742 -0.00013 0.00000 -0.00191 -0.00191 2.74552 R2 2.74784 -0.00001 0.00000 -0.00009 -0.00009 2.74774 R3 2.11484 0.00034 0.00000 0.00498 0.00498 2.11983 R4 2.11498 0.00039 0.00000 0.00574 0.00574 2.12072 R5 2.06419 0.00005 0.00000 0.00069 0.00069 2.06488 R6 2.05920 0.00006 0.00000 0.00087 0.00087 2.06007 R7 2.06456 0.00003 0.00000 0.00048 0.00048 2.06504 R8 2.05975 0.00001 0.00000 0.00012 0.00012 2.05987 A1 2.17591 0.00300 0.00000 0.04458 0.04427 2.22018 A2 1.86963 -0.00062 0.00000 -0.00916 -0.00952 1.86011 A3 1.85993 -0.00025 0.00000 -0.00377 -0.00393 1.85600 A4 1.86119 -0.00010 0.00000 -0.00141 -0.00171 1.85948 A5 1.86601 -0.00080 0.00000 -0.01191 -0.01212 1.85388 A6 1.79676 -0.00223 0.00000 -0.03314 -0.03331 1.76345 A7 2.11077 0.00204 0.00000 0.03031 0.02995 2.14072 A8 2.09472 -0.00092 0.00000 -0.01369 -0.01404 2.08068 A9 2.07609 -0.00094 0.00000 -0.01401 -0.01436 2.06173 A10 2.11682 0.00145 0.00000 0.02148 0.02118 2.13800 A11 2.09674 -0.00117 0.00000 -0.01740 -0.01770 2.07904 A12 2.06935 -0.00021 0.00000 -0.00309 -0.00338 2.06596 D1 0.40373 -0.00224 0.00000 -0.03320 -0.03316 0.37057 D2 -2.79933 0.00110 0.00000 0.01631 0.01635 -2.78297 D3 2.59003 -0.00043 0.00000 -0.00645 -0.00647 2.58356 D4 -0.61303 0.00290 0.00000 0.04306 0.04304 -0.56999 D5 -1.77946 -0.00333 0.00000 -0.04942 -0.04945 -1.82890 D6 1.30067 0.00001 0.00000 0.00009 0.00007 1.30074 D7 0.37192 -0.00181 0.00000 -0.02682 -0.02672 0.34520 D8 -2.79529 0.00129 0.00000 0.01916 0.01926 -2.77603 D9 -1.81798 -0.00337 0.00000 -0.05000 -0.05005 -1.86803 D10 1.29799 -0.00027 0.00000 -0.00402 -0.00407 1.29392 D11 2.55250 -0.00047 0.00000 -0.00693 -0.00697 2.54553 D12 -0.61471 0.00263 0.00000 0.03905 0.03901 -0.57570 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.099350 0.001800 NO RMS Displacement 0.035296 0.001200 NO Predicted change in Energy=-3.535577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:58:16 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 0.053170 0.092399 -0.000059 2 6 0 1.499737 -0.035525 0.043512 3 6 0 -0.720158 1.323385 -0.029704 4 1 0 -0.296756 -0.525571 -0.868403 5 1 0 -0.342854 -0.505877 0.862874 6 1 0 2.152501 0.768572 0.391785 7 1 0 1.960835 -0.971669 -0.271810 8 1 0 -0.289183 2.280311 -0.334177 9 1 0 -1.765031 1.301020 0.280015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452866 0.000000 3 C 1.454044 2.603830 0.000000 4 H 1.121765 2.073432 2.073963 0.000000 5 H 1.122239 2.070682 2.070085 1.732002 0.000000 6 H 2.240077 1.092688 2.955950 3.043311 2.841292 7 H 2.201199 1.090141 3.537459 2.377319 2.609877 8 H 2.239598 2.950589 1.092772 2.856296 3.032927 9 H 2.201150 3.535675 1.090039 2.609814 2.372169 6 7 8 9 6 H 0.000000 7 H 1.872307 0.000000 8 H 2.962127 3.954977 0.000000 9 H 3.955130 4.399058 1.874665 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000272 -0.410751 -0.000054 2 6 0 1.301184 0.235835 0.019242 3 6 0 -1.302284 0.235011 -0.024149 4 1 0 0.014569 -1.133026 -0.858233 5 1 0 -0.015196 -1.115181 0.873422 6 1 0 1.442007 1.267375 0.350998 7 1 0 2.179578 -0.326448 -0.298040 8 1 0 -1.437873 1.271658 -0.342159 9 1 0 -2.178119 -0.324954 0.303779 --------------------------------------------------------------------- Rotational constants (GHZ): 44.6985012 8.9662851 7.9237149 Leave Link 202 at Mon Mar 16 09:58:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6295655038 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 Mon Mar 16 09:58:18 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 Mon Mar 16 09:58:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:58:21 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.845173654521 Leave Link 401 at Mon Mar 16 09:58:23 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766075979462 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766075979462 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.07D-04 MaxDP=6.29D-03 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766442977209 Delta-E= -0.000366997747 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766442977209 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=3.55D-03 DE=-3.67D-04 OVMax= 6.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766805210055 Delta-E= -0.000362232846 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766805210055 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 5.01D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.838D+00 0.157D+01 0.266D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.832D+00 0.156D+01 0.271D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.64D-03 DE=-3.62D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: E= -117.766802128903 Delta-E= 0.000003081152 Rises=F Damp=F DIIS: error= 7.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766805210055 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 7.10D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.10D-03 Coeff-Com: -0.493D+00 0.919D+00 0.331D+00 0.244D+00 Coeff-En: 0.000D+00 0.000D+00 0.511D+00 0.489D+00 Coeff: -0.490D+00 0.912D+00 0.332D+00 0.246D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.02D-05 MaxDP=2.00D-03 DE= 3.08D-06 OVMax= 6.01D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766846852464 Delta-E= -0.000044723561 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766846852464 IErMin= 5 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.845D-01 0.734D-01 0.737D-01 0.814D+00 Coeff: -0.459D-01 0.845D-01 0.734D-01 0.737D-01 0.814D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=7.48D-05 DE=-4.47D-05 OVMax= 1.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766825466851 Delta-E= 0.000021385613 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766825466851 IErMin= 1 ErrMin= 8.32D-06 ErrMax= 8.32D-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= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=7.48D-05 DE= 2.14D-05 OVMax= 2.97D-04 Cycle 7 Pass 1 IDiag 1: E= -117.766825419554 Delta-E= 0.000000047297 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.766825466851 IErMin= 1 ErrMin= 8.32D-06 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D+00 0.225D+00 Coeff: 0.775D+00 0.225D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.24D-04 DE= 4.73D-08 OVMax= 4.01D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766825446414 Delta-E= -0.000000026860 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.766825466851 IErMin= 1 ErrMin= 8.32D-06 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D+00 0.363D+00 0.448D+00 Coeff: 0.189D+00 0.363D+00 0.448D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=7.71D-05 DE=-2.69D-08 OVMax= 2.49D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766825483797 Delta-E= -0.000000037383 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766825483797 IErMin= 4 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-01 0.205D+00 0.264D+00 0.469D+00 Coeff: 0.614D-01 0.205D+00 0.264D+00 0.469D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.67D-05 DE=-3.74D-08 OVMax= 1.21D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766825494220 Delta-E= -0.000000010423 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766825494220 IErMin= 4 ErrMin= 4.01D-06 ErrMax= 6.24D-06 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-01 0.278D+00 0.380D+00 0.115D+01-0.846D+00 Coeff: 0.328D-01 0.278D+00 0.380D+00 0.115D+01-0.846D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=7.42D-05 DE=-1.04D-08 OVMax= 2.49D-04 Cycle 11 Pass 1 IDiag 1: E= -117.766825478129 Delta-E= 0.000000016091 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.766825494220 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.871D-01 0.116D+00 0.591D+00-0.632D+00 0.850D+00 Coeff: -0.124D-01 0.871D-01 0.116D+00 0.591D+00-0.632D+00 0.850D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.23D-05 DE= 1.61D-08 OVMax= 7.47D-05 Cycle 12 Pass 1 IDiag 1: E= -117.766825477289 Delta-E= 0.000000000840 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.766825494220 IErMin= 7 ErrMin= 8.61D-08 ErrMax= 8.61D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.212D-01 0.270D-01 0.151D+00-0.169D+00 0.249D+00 Coeff-Com: 0.726D+00 Coeff: -0.463D-02 0.212D-01 0.270D-01 0.151D+00-0.169D+00 0.249D+00 Coeff: 0.726D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=4.22D-07 DE= 8.40D-10 OVMax= 1.08D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766825477290 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.766825494220 IErMin= 8 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03 0.137D-02 0.785D-03 0.900D-02-0.133D-01 0.265D-01 Coeff-Com: 0.316D+00 0.660D+00 Coeff: -0.684D-03 0.137D-02 0.785D-03 0.900D-02-0.133D-01 0.265D-01 Coeff: 0.316D+00 0.660D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=9.74D-08 DE=-4.26D-13 OVMax= 1.32D-07 SCF Done: E(UB+HF-LYP) = -117.766825477 A.U. after 13 cycles Convg = 0.4885D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167508394135D+02 PE=-4.112555951930D+02 EE= 1.071083647984D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:58:42 2009, MaxMem= 157286400 cpu: 17.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 09:58:44 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 Mon Mar 16 09:58:45 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 Mon Mar 16 09:58:50 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.44645985D-03-3.64225951D-01 1.35743271D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002156825 0.003884678 -0.000581291 2 6 -0.001066992 -0.001952258 0.005688184 3 6 -0.000482254 -0.001957894 -0.005090961 4 1 -0.001050447 -0.001151748 0.002162943 5 1 -0.000378133 -0.001249270 -0.001962200 6 1 -0.000410755 0.001503141 -0.003265586 7 1 -0.000031037 0.000329707 -0.001238175 8 1 0.001111945 0.000335789 0.003302190 9 1 0.000150849 0.000257854 0.000984896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005688184 RMS 0.002178001 Leave Link 716 at Mon Mar 16 09:58:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711387 RMS 0.001227862 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 1 3 4 5 7 8 9 10 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03900513 RMS(Int)= 0.00064156 Iteration 2 RMS(Cart)= 0.00068145 RMS(Int)= 0.00016352 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74552 -0.00146 0.00000 -0.02685 -0.02685 2.71867 R2 2.74774 -0.00155 0.00000 -0.02865 -0.02865 2.71909 R3 2.11983 -0.00071 0.00000 -0.01313 -0.01313 2.10670 R4 2.12072 -0.00071 0.00000 -0.01308 -0.01308 2.10764 R5 2.06488 -0.00018 0.00000 -0.00331 -0.00331 2.06157 R6 2.06007 0.00006 0.00000 0.00113 0.00113 2.06120 R7 2.06504 -0.00019 0.00000 -0.00345 -0.00345 2.06159 R8 2.05987 0.00013 0.00000 0.00239 0.00239 2.06226 A1 2.22018 -0.00179 0.00000 -0.03305 -0.03288 2.18730 A2 1.86011 0.00067 0.00000 0.01236 0.01250 1.87262 A3 1.85600 0.00101 0.00000 0.01870 0.01878 1.87479 A4 1.85948 0.00116 0.00000 0.02145 0.02157 1.88105 A5 1.85388 0.00059 0.00000 0.01081 0.01092 1.86480 A6 1.76345 -0.00183 0.00000 -0.03368 -0.03373 1.72971 A7 2.14072 -0.00078 0.00000 -0.01436 -0.01474 2.12598 A8 2.08068 0.00025 0.00000 0.00469 0.00431 2.08499 A9 2.06173 0.00055 0.00000 0.01019 0.00981 2.07154 A10 2.13800 -0.00051 0.00000 -0.00934 -0.00967 2.12833 A11 2.07904 0.00030 0.00000 0.00546 0.00513 2.08417 A12 2.06596 0.00017 0.00000 0.00305 0.00272 2.06868 D1 0.37057 -0.00222 0.00000 -0.04093 -0.04095 0.32962 D2 -2.78297 0.00060 0.00000 0.01101 0.01098 -2.77200 D3 2.58356 -0.00129 0.00000 -0.02387 -0.02388 2.55967 D4 -0.56999 0.00152 0.00000 0.02807 0.02804 -0.54195 D5 -1.82890 -0.00266 0.00000 -0.04904 -0.04898 -1.87789 D6 1.30074 0.00016 0.00000 0.00290 0.00294 1.30368 D7 0.34520 -0.00198 0.00000 -0.03654 -0.03658 0.30863 D8 -2.77603 0.00065 0.00000 0.01197 0.01193 -2.76410 D9 -1.86803 -0.00271 0.00000 -0.05000 -0.04994 -1.91797 D10 1.29392 -0.00008 0.00000 -0.00149 -0.00144 1.29248 D11 2.54553 -0.00137 0.00000 -0.02524 -0.02525 2.52028 D12 -0.57570 0.00126 0.00000 0.02328 0.02326 -0.55245 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.105634 0.001800 NO RMS Displacement 0.038969 0.001200 NO Predicted change in Energy=-3.318586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:58:53 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 0.045624 0.079543 -0.001152 2 6 0 1.479633 -0.024277 0.049521 3 6 0 -0.698688 1.310482 -0.035388 4 1 0 -0.302571 -0.552484 -0.850927 5 1 0 -0.362729 -0.521652 0.844863 6 1 0 2.105827 0.811113 0.365984 7 1 0 1.962232 -0.948538 -0.270713 8 1 0 -0.233283 2.259074 -0.306934 9 1 0 -1.743784 1.313783 0.278779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438656 0.000000 3 C 1.438882 2.556144 0.000000 4 H 1.114816 2.065445 2.071872 0.000000 5 H 1.115316 2.067426 2.060200 1.697137 0.000000 6 H 2.216849 1.090937 2.876764 3.023351 2.845936 7 H 2.191575 1.090738 3.498434 2.371253 2.613845 8 H 2.218479 2.876601 1.090947 2.864540 3.012612 9 H 2.191732 3.497625 1.091301 2.614628 2.365710 6 7 8 9 6 H 0.000000 7 H 1.876799 0.000000 8 H 2.832110 3.887207 0.000000 9 H 3.883270 4.376596 1.875700 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000274 -0.422417 -0.000426 2 6 0 1.277611 0.238953 0.026588 3 6 0 -1.277875 0.237702 -0.031386 4 1 0 0.024740 -1.156269 -0.839281 5 1 0 -0.024791 -1.135241 0.857002 6 1 0 1.378264 1.283178 0.325931 7 1 0 2.168650 -0.301886 -0.294745 8 1 0 -1.379652 1.285374 -0.318076 9 1 0 -2.167277 -0.300577 0.300516 --------------------------------------------------------------------- Rotational constants (GHZ): 43.9084618 9.2988117 8.1315588 Leave Link 202 at Mon Mar 16 09:58:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2295853877 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 Mon Mar 16 09:58:55 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 Mon Mar 16 09:58:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:58:58 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849391335367 Leave Link 401 at Mon Mar 16 09:59:00 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766326477860 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766326477860 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.79D-04 MaxDP=5.19D-03 OVMax= 1.05D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766643260067 Delta-E= -0.000316782206 Rises=F Damp=T DIIS: error= 8.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766643260067 IErMin= 2 ErrMin= 8.68D-04 ErrMax= 8.68D-04 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.68D-03 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.938D+00 0.194D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=2.93D-03 DE=-3.17D-04 OVMax= 2.54D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766968539924 Delta-E= -0.000325279858 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766968539924 IErMin= 3 ErrMin= 6.00D-04 ErrMax= 6.00D-04 EMaxC= 1.00D-01 BMatC= 9.20D-05 BMatP= 3.92D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 Coeff-Com: -0.581D+00 0.109D+01 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.108D+01 0.495D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.30D-03 DE=-3.25D-04 OVMax= 6.63D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766964795815 Delta-E= 0.000003744110 Rises=F Damp=F DIIS: error= 5.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766968539924 IErMin= 4 ErrMin= 5.49D-04 ErrMax= 5.49D-04 EMaxC= 1.00D-01 BMatC= 8.45D-05 BMatP= 9.20D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03 Coeff-Com: -0.483D+00 0.900D+00 0.438D+00 0.145D+00 Coeff-En: 0.000D+00 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.480D+00 0.895D+00 0.438D+00 0.147D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.83D-05 MaxDP=1.64D-03 DE= 3.74D-06 OVMax= 5.24D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766993439265 Delta-E= -0.000028643450 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766993439265 IErMin= 5 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 8.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.158D-01 0.309D-01 0.843D-01 0.879D+00 Coeff: -0.100D-01 0.158D-01 0.309D-01 0.843D-01 0.879D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=1.32D-04 DE=-2.86D-05 OVMax= 4.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766979735336 Delta-E= 0.000013703929 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766979735336 IErMin= 1 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=1.32D-04 DE= 1.37D-05 OVMax= 5.31D-05 Cycle 7 Pass 1 IDiag 1: E= -117.766979738882 Delta-E= -0.000000003546 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766979738882 IErMin= 2 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D+00 0.575D+00 Coeff: 0.425D+00 0.575D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=6.65D-05 DE=-3.55D-09 OVMax= 1.87D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766979717771 Delta-E= 0.000000021111 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766979738882 IErMin= 2 ErrMin= 5.23D-06 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D+00 0.566D+00 0.196D+00 Coeff: 0.238D+00 0.566D+00 0.196D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.77D-05 DE= 2.11D-08 OVMax= 1.83D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766979741481 Delta-E= -0.000000023711 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766979741481 IErMin= 4 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-03 0.253D+00 0.217D+00 0.530D+00 Coeff: -0.723D-03 0.253D+00 0.217D+00 0.530D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=1.46D-05 DE=-2.37D-08 OVMax= 3.95D-05 Cycle 10 Pass 1 IDiag 1: E= -117.766979743710 Delta-E= -0.000000002229 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766979743710 IErMin= 5 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 8.55D-12 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.584D-01 0.543D-01 0.140D+00 0.753D+00 Coeff: -0.612D-02 0.584D-01 0.543D-01 0.140D+00 0.753D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=3.51D-07 DE=-2.23D-09 OVMax= 6.58D-07 Cycle 11 Pass 1 IDiag 1: E= -117.766979743713 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766979743713 IErMin= 6 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 8.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.156D-01 0.143D-01 0.387D-01 0.269D+00 0.665D+00 Coeff: -0.225D-02 0.156D-01 0.143D-01 0.387D-01 0.269D+00 0.665D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=2.06D-07 DE=-2.30D-12 OVMax= 5.33D-07 SCF Done: E(UB+HF-LYP) = -117.766979744 A.U. after 11 cycles Convg = 0.9201D-08 -V/T = 2.0080 S**2 = 0.0000 KE= 1.168336364901D+02 PE=-4.125222861948D+02 EE= 1.076920845733D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 09:59:16 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 Mon Mar 16 09:59:17 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 Mon Mar 16 09:59:18 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 Mon Mar 16 09:59:24 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.97968721D-03-3.83115258D-01 1.38113911D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001820557 0.002413738 -0.000608733 2 6 0.008002184 -0.007190784 0.004876717 3 6 -0.010562510 0.004455191 -0.004247958 4 1 -0.001691802 -0.002118557 -0.002218151 5 1 -0.001013185 -0.002307244 0.002475835 6 1 0.001187183 0.001233515 -0.001984077 7 1 0.000685886 0.001087691 -0.001129738 8 1 0.000729445 0.001526140 0.001998506 9 1 0.000842243 0.000900311 0.000837600 ------------------------------------------------------------------- Cartesian Forces: Max 0.010562510 RMS 0.003559654 Leave Link 716 at Mon Mar 16 09:59:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010571674 RMS 0.003167545 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 1 3 4 5 7 8 9 10 11 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03085902 RMS(Int)= 0.00018390 Iteration 2 RMS(Cart)= 0.00022730 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71867 0.01026 0.00000 0.04851 0.04851 2.76718 R2 2.71909 0.01057 0.00000 0.05000 0.05000 2.76909 R3 2.10670 0.00342 0.00000 0.01618 0.01618 2.12287 R4 2.10764 0.00349 0.00000 0.01652 0.01652 2.12416 R5 2.06157 0.00105 0.00000 0.00497 0.00497 2.06654 R6 2.06120 -0.00029 0.00000 -0.00136 -0.00136 2.05984 R7 2.06159 0.00114 0.00000 0.00540 0.00540 2.06699 R8 2.06226 -0.00056 0.00000 -0.00266 -0.00266 2.05960 A1 2.18730 0.00638 0.00000 0.03017 0.03019 2.21749 A2 1.87262 -0.00172 0.00000 -0.00816 -0.00816 1.86446 A3 1.87479 -0.00223 0.00000 -0.01052 -0.01053 1.86426 A4 1.88105 -0.00217 0.00000 -0.01027 -0.01029 1.87076 A5 1.86480 -0.00176 0.00000 -0.00831 -0.00830 1.85650 A6 1.72971 0.00024 0.00000 0.00112 0.00103 1.73074 A7 2.12598 0.00018 0.00000 0.00085 0.00083 2.12681 A8 2.08499 0.00071 0.00000 0.00335 0.00334 2.08833 A9 2.07154 -0.00096 0.00000 -0.00456 -0.00457 2.06697 A10 2.12833 -0.00006 0.00000 -0.00027 -0.00028 2.12805 A11 2.08417 0.00067 0.00000 0.00317 0.00316 2.08733 A12 2.06868 -0.00073 0.00000 -0.00346 -0.00347 2.06521 D1 0.32962 -0.00136 0.00000 -0.00644 -0.00646 0.32317 D2 -2.77200 0.00086 0.00000 0.00409 0.00408 -2.76792 D3 2.55967 -0.00067 0.00000 -0.00315 -0.00317 2.55651 D4 -0.54195 0.00156 0.00000 0.00738 0.00737 -0.53458 D5 -1.87789 -0.00203 0.00000 -0.00960 -0.00957 -1.88746 D6 1.30368 0.00020 0.00000 0.00093 0.00096 1.30463 D7 0.30863 -0.00119 0.00000 -0.00563 -0.00564 0.30299 D8 -2.76410 0.00086 0.00000 0.00407 0.00407 -2.76004 D9 -1.91797 -0.00210 0.00000 -0.00993 -0.00990 -1.92787 D10 1.29248 -0.00005 0.00000 -0.00022 -0.00019 1.29229 D11 2.52028 -0.00075 0.00000 -0.00355 -0.00357 2.51672 D12 -0.55245 0.00130 0.00000 0.00615 0.00614 -0.54631 Item Value Threshold Converged? Maximum Force 0.010572 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.079977 0.001800 NO RMS Displacement 0.030924 0.001200 NO Predicted change in Energy=-3.136422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 09:59:26 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 0.049721 0.086056 -0.001196 2 6 0 1.507459 -0.041523 0.053329 3 6 0 -0.727109 1.327962 -0.039007 4 1 0 -0.300622 -0.550832 -0.857705 5 1 0 -0.361786 -0.519161 0.851962 6 1 0 2.148149 0.787767 0.365870 7 1 0 1.979980 -0.969612 -0.268418 8 1 0 -0.273028 2.286391 -0.306646 9 1 0 -1.770503 1.319996 0.275844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464326 0.000000 3 C 1.465341 2.622462 0.000000 4 H 1.123377 2.087711 2.093330 0.000000 5 H 1.124058 2.088068 2.083063 1.711054 0.000000 6 H 2.242886 1.093566 2.953445 3.047206 2.871257 7 H 2.216245 1.090021 3.558062 2.392442 2.634772 8 H 2.244758 2.952778 1.093803 2.890375 3.036672 9 H 2.216432 3.556442 1.089892 2.635428 2.387236 6 7 8 9 6 H 0.000000 7 H 1.875895 0.000000 8 H 2.925790 3.959680 0.000000 9 H 3.955654 4.427713 1.875005 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000513 -0.416305 -0.000526 2 6 0 1.310552 0.237392 0.026497 3 6 0 -1.311275 0.235994 -0.031192 4 1 0 0.023423 -1.155672 -0.845977 5 1 0 -0.022682 -1.133948 0.864318 6 1 0 1.427401 1.283990 0.321223 7 1 0 2.194167 -0.311972 -0.298419 8 1 0 -1.428660 1.286137 -0.313726 9 1 0 -2.192386 -0.311016 0.303906 --------------------------------------------------------------------- Rotational constants (GHZ): 44.0835004 8.8769067 7.8179875 Leave Link 202 at Mon Mar 16 09:59:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2720380850 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 Mon Mar 16 09:59:28 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 Mon Mar 16 09:59:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 09:59:31 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.842925953556 Leave Link 401 at Mon Mar 16 09:59:32 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766792486160 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766792486160 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.31D-04 MaxDP=5.17D-03 OVMax= 6.30D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767002582929 Delta-E= -0.000210096769 Rises=F Damp=T DIIS: error= 9.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767002582929 IErMin= 2 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: -0.656D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.165D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.22D-03 DE=-2.10D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767204208156 Delta-E= -0.000201625227 Rises=F Damp=F DIIS: error= 6.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767204208156 IErMin= 3 ErrMin= 6.94D-04 ErrMax= 6.94D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: -0.474D+00 0.894D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.470D+00 0.888D+00 0.583D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=1.21D-03 DE=-2.02D-04 OVMax= 1.38D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767230094601 Delta-E= -0.000025886445 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767230094601 IErMin= 4 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D+00 0.397D+00 0.276D+00 0.539D+00 Coeff: -0.212D+00 0.397D+00 0.276D+00 0.539D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=7.24D-04 DE=-2.59D-05 OVMax= 2.25D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767226818133 Delta-E= 0.000003276468 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767230094601 IErMin= 4 ErrMin= 6.35D-05 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.24D-06 IDIUse=3 WtCom= 4.12D-01 WtEn= 5.88D-01 Coeff-Com: -0.506D-01 0.922D-01 0.839D-01 0.671D+00 0.204D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.208D-01 0.380D-01 0.345D-01 0.744D+00 0.205D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.64D-04 DE= 3.28D-06 OVMax= 1.46D-03 Cycle 6 Pass 0 IDiag 1: E= -117.767230406483 Delta-E= -0.000003588349 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767230406483 IErMin= 6 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.835D-02 0.748D-02 0.403D+00 0.405D-01 0.546D+00 Coeff: -0.525D-02 0.835D-02 0.748D-02 0.403D+00 0.405D-01 0.546D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=9.96D-05 DE=-3.59D-06 OVMax= 2.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767211010905 Delta-E= 0.000019395578 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767211010905 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=9.96D-05 DE= 1.94D-05 OVMax= 7.37D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767211017136 Delta-E= -0.000000006231 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767211017136 IErMin= 2 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D+00 0.834D+00 Coeff: 0.166D+00 0.834D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=7.94D-05 DE=-6.23D-09 OVMax= 2.56D-04 Cycle 9 Pass 1 IDiag 1: E= -117.767210990003 Delta-E= 0.000000027133 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767211017136 IErMin= 2 ErrMin= 4.78D-06 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 9.04D-08 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.839D+00 0.149D+00 Coeff: 0.118D-01 0.839D+00 0.149D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=5.96D-05 DE= 2.71D-08 OVMax= 1.93D-04 Cycle 10 Pass 1 IDiag 1: E= -117.767211022656 Delta-E= -0.000000032653 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767211022656 IErMin= 4 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01 0.880D+00 0.157D+00-0.487D-01 Coeff: 0.121D-01 0.880D+00 0.157D+00-0.487D-01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.24D-06 DE=-3.27D-08 OVMax= 1.07D-05 Cycle 11 Pass 1 IDiag 1: E= -117.767211022056 Delta-E= 0.000000000600 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767211022656 IErMin= 5 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 5 BigCof= 10.98 CofMax= 10.00 Det=-3.66D-12 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 13.70 CofMax= 10.00 Det=-3.86D-12 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 13.66 CofMax= 10.00 Det=-4.05D-12 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 13.88 CofMax= 10.00 Det=-4.90D-12 Coeff-Com: -0.129D+02 0.139D+02 Coeff: -0.129D+02 0.139D+02 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=3.69D-05 DE= 6.00D-10 OVMax= 1.19D-04 Cycle 12 Pass 1 IDiag 1: E= -117.767211017404 Delta-E= 0.000000004651 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 6 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.767211022656 IErMin= 2 ErrMin= 3.39D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 3 BigCof= 13.89 CofMax= 10.00 Det=-4.89D-12 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.772D+00 0.228D+00 Coeff: 0.772D+00 0.228D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=9.62D-05 DE= 4.65D-09 OVMax= 3.15D-04 Cycle 13 Pass 1 IDiag 1: E= -117.767211032691 Delta-E= -0.000000015287 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 7 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767211032691 IErMin= 1 ErrMin= 3.39D-06 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D+00 0.237D+00 0.727D-02 Coeff: 0.756D+00 0.237D+00 0.727D-02 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.13D-07 DE=-1.53D-08 OVMax= 9.89D-07 Cycle 14 Pass 1 IDiag 1: E= -117.767211032796 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 8 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767211032796 IErMin= 1 ErrMin= 3.39D-06 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 4 BigCof= 75.47 CofMax= 10.00 Det=-1.58D-13 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 68.28 CofMax= 10.00 Det=-1.92D-13 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 81.14 CofMax= 10.00 Det=-5.72D-13 Coeff-Com: -0.801D+02 0.811D+02 Coeff: -0.801D+02 0.811D+02 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=1.89D-04 DE=-1.05D-10 OVMax= 6.21D-04 Cycle 15 Pass 1 IDiag 1: E= -117.767211121963 Delta-E= -0.000000089167 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 9 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767211121963 IErMin= 2 ErrMin= 1.13D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 3 BigCof= 108.91 CofMax= 10.00 Det=-1.48D-13 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.818D+00 0.182D+00 Coeff: 0.818D+00 0.182D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=4.35D-05 DE=-8.92D-08 OVMax= 1.38D-04 Cycle 16 Pass 1 IDiag 1: E= -117.767211135114 Delta-E= -0.000000013151 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 10 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767211135114 IErMin= 1 ErrMin= 1.13D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D+01-0.108D+01 0.930D+00 Coeff: 0.115D+01-0.108D+01 0.930D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=6.82D-05 DE=-1.32D-08 OVMax= 2.19D-04 Cycle 17 Pass 1 IDiag 1: E= -117.767211097149 Delta-E= 0.000000037965 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 11 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.767211135114 IErMin= 1 ErrMin= 1.13D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D+01-0.443D+01 0.115D+01 0.295D+01 Coeff: 0.133D+01-0.443D+01 0.115D+01 0.295D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.48D-04 DE= 3.80D-08 OVMax= 8.16D-04 Cycle 18 Pass 1 IDiag 1: E= -117.767211017379 Delta-E= 0.000000079770 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 12 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.767211135114 IErMin= 5 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D+00-0.182D+01 0.464D+00 0.122D+01 0.600D+00 Coeff: 0.537D+00-0.182D+01 0.464D+00 0.122D+01 0.600D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=3.06D-06 DE= 7.98D-08 OVMax= 9.10D-06 Cycle 19 Pass 1 IDiag 1: E= -117.767211017376 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 13 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -117.767211135114 IErMin= 6 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D+00-0.823D+00 0.209D+00 0.553D+00 0.288D+00 0.532D+00 Coeff: 0.242D+00-0.823D+00 0.209D+00 0.553D+00 0.288D+00 0.532D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=1.03D-07 DE= 3.30D-12 OVMax= 1.76D-07 SCF Done: E(UB+HF-LYP) = -117.767211017 A.U. after 19 cycles Convg = 0.6033D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.166998342423D+02 PE=-4.105024722585D+02 EE= 1.067633889137D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:00:01 2009, MaxMem= 157286400 cpu: 27.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:00:02 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 Mon Mar 16 10:00:03 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 Mon Mar 16 10:00:09 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.86672737D-03-3.63331997D-01 1.38076097D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003397920 0.005689010 -0.000387915 2 6 -0.009098371 0.000546408 0.005017428 3 6 0.004911184 -0.007570707 -0.004719853 4 1 0.000067706 0.000952401 0.001800150 5 1 0.000912000 0.000708822 -0.001558020 6 1 -0.000237165 0.000319903 -0.002665849 7 1 -0.000498714 0.000164812 -0.001304820 8 1 0.000417792 -0.000275823 0.002701472 9 1 0.000127648 -0.000534826 0.001117406 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098371 RMS 0.003233414 Leave Link 716 at Mon Mar 16 10:00:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009972705 RMS 0.002650191 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 1 3 4 5 7 8 9 10 11 12 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02184505 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76718 -0.00984 0.00000 -0.04934 -0.04934 2.71784 R2 2.76909 -0.00997 0.00000 -0.05000 -0.05000 2.71909 R3 2.12287 -0.00193 0.00000 -0.00969 -0.00969 2.11318 R4 2.12416 -0.00190 0.00000 -0.00952 -0.00952 2.11464 R5 2.06654 -0.00066 0.00000 -0.00330 -0.00330 2.06324 R6 2.05984 0.00003 0.00000 0.00014 0.00014 2.05998 R7 2.06699 -0.00073 0.00000 -0.00365 -0.00365 2.06333 R8 2.05960 0.00020 0.00000 0.00102 0.00102 2.06062 A1 2.21749 -0.00044 0.00000 -0.00218 -0.00218 2.21531 A2 1.86446 0.00029 0.00000 0.00144 0.00144 1.86590 A3 1.86426 0.00010 0.00000 0.00052 0.00052 1.86478 A4 1.87076 0.00016 0.00000 0.00081 0.00081 1.87157 A5 1.85650 0.00018 0.00000 0.00091 0.00091 1.85740 A6 1.73074 -0.00029 0.00000 -0.00146 -0.00146 1.72929 A7 2.12681 0.00039 0.00000 0.00197 0.00196 2.12877 A8 2.08833 -0.00093 0.00000 -0.00464 -0.00466 2.08367 A9 2.06697 0.00043 0.00000 0.00218 0.00216 2.06913 A10 2.12805 0.00024 0.00000 0.00119 0.00117 2.12923 A11 2.08733 -0.00096 0.00000 -0.00482 -0.00484 2.08249 A12 2.06521 0.00058 0.00000 0.00291 0.00289 2.06810 D1 0.32317 -0.00159 0.00000 -0.00799 -0.00799 0.31517 D2 -2.76792 0.00069 0.00000 0.00344 0.00344 -2.76448 D3 2.55651 -0.00142 0.00000 -0.00712 -0.00712 2.54939 D4 -0.53458 0.00086 0.00000 0.00431 0.00431 -0.53027 D5 -1.88746 -0.00159 0.00000 -0.00797 -0.00797 -1.89543 D6 1.30463 0.00069 0.00000 0.00347 0.00347 1.30810 D7 0.30299 -0.00147 0.00000 -0.00738 -0.00738 0.29561 D8 -2.76004 0.00068 0.00000 0.00340 0.00340 -2.75663 D9 -1.92787 -0.00170 0.00000 -0.00850 -0.00850 -1.93638 D10 1.29229 0.00046 0.00000 0.00228 0.00228 1.29457 D11 2.51672 -0.00151 0.00000 -0.00755 -0.00755 2.50916 D12 -0.54631 0.00064 0.00000 0.00323 0.00323 -0.54308 Item Value Threshold Converged? Maximum Force 0.009973 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.047654 0.001800 NO RMS Displacement 0.021848 0.001200 NO Predicted change in Energy=-3.462474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:00:12 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 0.053123 0.091875 -0.001275 2 6 0 1.484880 -0.031876 0.055528 3 6 0 -0.708207 1.312188 -0.041211 4 1 0 -0.294710 -0.543639 -0.853102 5 1 0 -0.358299 -0.510030 0.847636 6 1 0 2.125200 0.798103 0.360809 7 1 0 1.954762 -0.960639 -0.268385 8 1 0 -0.252933 2.269861 -0.301532 9 1 0 -1.751556 1.301201 0.275564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438217 0.000000 3 C 1.438882 2.574004 0.000000 4 H 1.118247 2.062632 2.067423 0.000000 5 H 1.119022 2.062372 2.057417 1.702259 0.000000 6 H 2.218865 1.091820 2.907593 3.021558 2.848856 7 H 2.189832 1.090096 3.508384 2.361336 2.607452 8 H 2.219785 2.906111 1.091870 2.867361 3.009898 9 H 2.189972 3.507140 1.090433 2.607628 2.355630 6 7 8 9 6 H 0.000000 7 H 1.875662 0.000000 8 H 2.874071 3.912947 0.000000 9 H 3.910193 4.375911 1.875423 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000319 -0.409483 -0.000618 2 6 0 1.286361 0.233731 0.028374 3 6 0 -1.286911 0.232678 -0.033015 4 1 0 0.024150 -1.146449 -0.841326 5 1 0 -0.024260 -1.124166 0.860099 6 1 0 1.402761 1.280644 0.315595 7 1 0 2.167788 -0.317823 -0.299014 8 1 0 -1.402758 1.282884 -0.308380 9 1 0 -2.166294 -0.316647 0.304584 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7854238 9.1845487 8.0737867 Leave Link 202 at Mon Mar 16 10:00:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1439898944 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 Mon Mar 16 10:00:14 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 Mon Mar 16 10:00:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:00:17 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849607095777 Leave Link 401 at Mon Mar 16 10:00:18 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.767043036298 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767043036298 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 7.54D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.81D-04 MaxDP=4.70D-03 OVMax= 5.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767195174823 Delta-E= -0.000152138525 Rises=F Damp=T DIIS: error= 6.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767195174823 IErMin= 2 ErrMin= 6.95D-04 ErrMax= 6.95D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03 Coeff-Com: -0.589D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.158D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=2.72D-03 DE=-1.52D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767340036332 Delta-E= -0.000144861509 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767340036332 IErMin= 3 ErrMin= 5.48D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.436D+00 0.831D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.434D+00 0.826D+00 0.608D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=1.24D-03 DE=-1.45D-04 OVMax= 3.06D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767351840735 Delta-E= -0.000011804403 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767351840735 IErMin= 4 ErrMin= 2.75D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: -0.353D+00 0.668D+00 0.503D+00 0.182D+00 Coeff-En: 0.000D+00 0.000D+00 0.207D+00 0.793D+00 Coeff: -0.352D+00 0.666D+00 0.502D+00 0.183D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=9.94D-04 DE=-1.18D-05 OVMax= 3.18D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767357630111 Delta-E= -0.000005789377 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767357630111 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.447D-01 0.820D-01 0.898D-01 0.254D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D+00 0.764D+00 Coeff: -0.446D-01 0.819D-01 0.897D-01 0.254D+00 0.619D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=2.74D-04 DE=-5.79D-06 OVMax= 8.75D-04 Cycle 6 Pass 0 IDiag 1: E= -117.767358599360 Delta-E= -0.000000969248 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767358599360 IErMin= 6 ErrMin= 8.10D-06 ErrMax= 8.10D-06 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.799D-02 0.194D-01 0.107D+00 0.276D+00 0.595D+00 Coeff: -0.508D-02 0.799D-02 0.194D-01 0.107D+00 0.276D+00 0.595D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.33D-05 DE=-9.69D-07 OVMax= 2.80D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767332991376 Delta-E= 0.000025607983 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767332991376 IErMin= 1 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.33D-05 DE= 2.56D-05 OVMax= 2.82D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767332997625 Delta-E= -0.000000006249 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767332997625 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00 0.809D+00 Coeff: 0.191D+00 0.809D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.89D-07 MaxDP=1.94D-05 DE=-6.25D-09 OVMax= 3.83D-05 Cycle 9 Pass 1 IDiag 1: E= -117.767332996909 Delta-E= 0.000000000717 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767332997625 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.59D-06 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-01 0.561D+00 0.393D+00 Coeff: 0.466D-01 0.561D+00 0.393D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.93D-05 DE= 7.17D-10 OVMax= 8.70D-05 Cycle 10 Pass 1 IDiag 1: E= -117.767332994437 Delta-E= 0.000000002471 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.767332997625 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.360D+00 0.449D+00 0.204D+00 Coeff: -0.139D-01 0.360D+00 0.449D+00 0.204D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=1.92D-05 DE= 2.47D-09 OVMax= 5.73D-05 Cycle 11 Pass 1 IDiag 1: E= -117.767332998462 Delta-E= -0.000000004025 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767332998462 IErMin= 5 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-02 0.651D-01 0.972D-01 0.521D-01 0.790D+00 Coeff: -0.448D-02 0.651D-01 0.972D-01 0.521D-01 0.790D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=6.79D-07 DE=-4.03D-09 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: E= -117.767332998465 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767332998465 IErMin= 6 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 4.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.136D-01 0.231D-01 0.137D-01 0.291D+00 0.660D+00 Coeff: -0.127D-02 0.136D-01 0.231D-01 0.137D-01 0.291D+00 0.660D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=7.41D-07 DE=-2.61D-12 OVMax= 2.44D-06 Cycle 13 Pass 1 IDiag 1: E= -117.767332998469 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.767332998469 IErMin= 6 ErrMin= 5.65D-08 ErrMax= 9.84D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 5.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.116D-01 0.224D-01 0.143D-01 0.372D+00 0.121D+01 Coeff-Com: -0.632D+00 Coeff: -0.140D-02 0.116D-01 0.224D-01 0.143D-01 0.372D+00 0.121D+01 Coeff: -0.632D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=1.06D-06 DE=-3.87D-12 OVMax= 3.51D-06 Cycle 14 Pass 1 IDiag 1: E= -117.767332998464 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.767332998469 IErMin= 8 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 5.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-03-0.994D-03 0.201D-02 0.289D-02 0.148D+00 0.785D+00 Coeff-Com: -0.828D+00 0.892D+00 Coeff: -0.358D-03-0.994D-03 0.201D-02 0.289D-02 0.148D+00 0.785D+00 Coeff: -0.828D+00 0.892D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=6.34D-07 DE= 4.69D-12 OVMax= 2.10D-06 Cycle 15 Pass 1 IDiag 1: E= -117.767332998463 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.74D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.767332998469 IErMin= 9 ErrMin= 3.74D-09 ErrMax= 3.74D-09 EMaxC= 1.00D-01 BMatC= 5.33D-15 BMatP= 2.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-04-0.158D-02-0.171D-02-0.418D-03 0.121D-01 0.139D+00 Coeff-Com: -0.208D+00 0.292D+00 0.769D+00 Coeff: 0.406D-04-0.158D-02-0.171D-02-0.418D-03 0.121D-01 0.139D+00 Coeff: -0.208D+00 0.292D+00 0.769D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.55D-09 MaxDP=3.21D-08 DE= 9.09D-13 OVMax= 1.06D-07 SCF Done: E(UB+HF-LYP) = -117.767332998 A.U. after 15 cycles Convg = 0.1555D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.168229593804D+02 PE=-4.123389429133D+02 EE= 1.076046606401D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:00:40 2009, MaxMem= 157286400 cpu: 20.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:00:41 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 Mon Mar 16 10:00:42 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 Mon Mar 16 10:00:48 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.79297121D-03-3.78269413D-01 1.39762141D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978929 -0.001703604 -0.000566143 2 6 0.007860908 -0.003868739 0.004360246 3 6 -0.007093533 0.005505415 -0.003791728 4 1 -0.001302269 -0.001580333 -0.000550900 5 1 -0.000662998 -0.001645591 0.000756948 6 1 0.000918135 0.000974808 -0.002217992 7 1 0.000610922 0.000450020 -0.000774657 8 1 0.000457927 0.001221872 0.002288540 9 1 0.000189837 0.000646151 0.000495687 ------------------------------------------------------------------- Cartesian Forces: Max 0.007860908 RMS 0.002846076 Leave Link 716 at Mon Mar 16 10:00:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009692031 RMS 0.002595188 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 1 3 4 5 7 8 9 10 11 12 13 2 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99962. Iteration 1 RMS(Cart)= 0.10398181 RMS(Int)= 0.00758863 Iteration 2 RMS(Cart)= 0.01050383 RMS(Int)= 0.00004518 Iteration 3 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71784 0.00961 0.09986 0.00000 0.09986 2.81770 R2 2.71909 0.00969 0.09867 0.00000 0.09867 2.81776 R3 2.11318 0.00172 -0.00608 0.00000 -0.00608 2.10710 R4 2.11464 0.00170 -0.00786 0.00000 -0.00786 2.10678 R5 2.06324 0.00066 0.00096 0.00000 0.00096 2.06420 R6 2.05998 0.00011 0.00476 0.00000 0.00476 2.06475 R7 2.06333 0.00072 0.00185 0.00000 0.00185 2.06519 R8 2.06062 -0.00004 0.00293 0.00000 0.00293 2.06356 A1 2.21531 0.00199 -0.18953 0.00000 -0.18953 2.02577 A2 1.86590 -0.00050 0.04216 0.00000 0.04216 1.90806 A3 1.86478 -0.00052 0.04269 0.00000 0.04269 1.90747 A4 1.87157 -0.00044 0.03611 0.00000 0.03611 1.90768 A5 1.85740 -0.00056 0.04980 0.00000 0.04980 1.90720 A6 1.72929 -0.00054 0.06402 0.00000 0.06402 1.79331 A7 2.12877 0.00022 -0.03772 0.00000 -0.03772 2.09105 A8 2.08367 0.00041 0.01297 0.00000 0.01297 2.09665 A9 2.06913 -0.00074 0.02259 0.00000 0.02259 2.09172 A10 2.12923 0.00016 -0.01965 0.00000 -0.01965 2.10958 A11 2.08249 0.00039 0.02032 0.00000 0.02032 2.10281 A12 2.06810 -0.00069 0.00141 0.00000 0.00141 2.06951 D1 0.31517 -0.00151 0.10049 0.00000 0.10049 0.41566 D2 -2.76448 0.00045 -0.05473 0.00000 -0.05473 -2.81922 D3 2.54939 -0.00087 0.03326 0.00000 0.03326 2.58265 D4 -0.53027 0.00109 -0.12196 0.00000 -0.12196 -0.65223 D5 -1.89543 -0.00189 0.14523 0.00000 0.14523 -1.75020 D6 1.30810 0.00007 -0.00999 0.00000 -0.00999 1.29811 D7 0.29561 -0.00136 0.08333 0.00000 0.08333 0.37894 D8 -2.75663 0.00045 -0.06114 0.00000 -0.06114 -2.81777 D9 -1.93638 -0.00198 0.14813 0.00000 0.14813 -1.78825 D10 1.29457 -0.00017 0.00366 0.00000 0.00366 1.29823 D11 2.50916 -0.00098 0.03577 0.00000 0.03577 2.54493 D12 -0.54308 0.00084 -0.10870 0.00000 -0.10870 -0.65178 Item Value Threshold Converged? Maximum Force 0.009692 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.222023 0.001800 NO RMS Displacement 0.107065 0.001200 NO Predicted change in Energy=-3.596468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:00:50 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 -0.007405 -0.010461 0.001137 2 6 0 1.483547 0.002786 0.013579 3 6 0 -0.674529 1.323070 -0.001618 4 1 0 -0.363839 -0.602698 -0.873788 5 1 0 -0.377673 -0.605401 0.868240 6 1 0 2.015599 0.873868 0.402566 7 1 0 2.042414 -0.887996 -0.283044 8 1 0 -0.143154 2.215184 -0.342340 9 1 0 -1.722698 1.418691 0.289301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491063 0.000000 3 C 1.491096 2.529955 0.000000 4 H 1.115027 2.137023 2.136772 0.000000 5 H 1.114863 2.136463 2.136300 1.742085 0.000000 6 H 2.244043 1.092325 2.757162 3.077508 2.851814 7 H 2.247795 1.092616 3.514228 2.494078 2.694835 8 H 2.256081 2.769032 1.092849 2.876039 3.078344 9 H 2.251165 3.515795 1.091986 2.699128 2.498241 6 7 8 9 6 H 0.000000 7 H 1.890753 0.000000 8 H 2.648439 3.796044 0.000000 9 H 3.779488 4.452466 1.878385 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001727 -0.515165 0.001696 2 6 0 1.264974 0.276885 0.013189 3 6 0 -1.264763 0.271548 -0.019625 4 1 0 0.014213 -1.217107 -0.864564 5 1 0 -0.008334 -1.205146 0.877335 6 1 0 1.259529 1.302323 0.389517 7 1 0 2.209535 -0.193028 -0.271059 8 1 0 -1.276696 1.305539 -0.373232 9 1 0 -2.209879 -0.192187 0.270443 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6508531 9.4537359 8.0308468 Leave Link 202 at Mon Mar 16 10:00:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0906100246 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 Mon Mar 16 10:00:54 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 Mon Mar 16 10:00:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:00:56 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.831045217100 Leave Link 401 at Mon Mar 16 10:00:58 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.751003863709 DIIS: error= 9.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.751003863709 IErMin= 1 ErrMin= 9.16D-03 ErrMax= 9.16D-03 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.80D-03 MaxDP=1.77D-02 OVMax= 4.18D-02 Cycle 2 Pass 0 IDiag 1: E= -117.755715713149 Delta-E= -0.004711849440 Rises=F Damp=T DIIS: error= 5.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.755715713149 IErMin= 2 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 5.89D-03 BMatP= 2.03D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-02 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+01 0.201D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.04D-02 DE=-4.71D-03 OVMax= 2.76D-02 Cycle 3 Pass 0 IDiag 1: E= -117.760074133153 Delta-E= -0.004358420004 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.760074133153 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 5.89D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: -0.777D+00 0.147D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.747D+00 0.142D+01 0.332D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.31D-02 DE=-4.36D-03 OVMax= 7.15D-02 Cycle 4 Pass 0 IDiag 1: E= -117.758266111265 Delta-E= 0.001808021888 Rises=F Damp=F DIIS: error= 7.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.760074133153 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 7.61D-03 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 2.54D-03 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.494D+00 0.917D+00 0.401D+00 0.177D+00 Coeff-En: 0.000D+00 0.000D+00 0.668D+00 0.332D+00 Coeff: -0.508D-01 0.943D-01 0.640D+00 0.316D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.68D-04 MaxDP=1.57D-02 DE= 1.81D-03 OVMax= 4.46D-02 Cycle 5 Pass 0 IDiag 1: E= -117.760803105849 Delta-E= -0.002536994584 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760803105849 IErMin= 5 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.940D-02 0.132D-01 0.356D+00 0.152D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.153D+00 0.000D+00 0.847D+00 Coeff: -0.930D-02 0.131D-01 0.354D+00 0.150D+00 0.492D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.43D-03 DE=-2.54D-03 OVMax= 3.67D-03 Cycle 6 Pass 0 IDiag 1: E= -117.760921144110 Delta-E= -0.000118038261 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760921144110 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 4.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.353D-01 0.472D-01 0.184D-01 0.949D-01 0.856D+00 Coeff: 0.185D-01-0.353D-01 0.472D-01 0.184D-01 0.949D-01 0.856D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.37D-05 DE=-1.18D-04 OVMax= 1.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.760980814571 Delta-E= -0.000059670461 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.760980814571 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.37D-05 DE=-5.97D-05 OVMax= 6.54D-05 Cycle 8 Pass 1 IDiag 1: E= -117.760980818433 Delta-E= -0.000000003862 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.760980818433 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D+00 0.524D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=8.30D-05 DE=-3.86D-09 OVMax= 2.59D-04 Cycle 9 Pass 1 IDiag 1: E= -117.760980777710 Delta-E= 0.000000040723 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.760980818433 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D+00 0.525D+00 0.161D+00 Coeff: 0.314D+00 0.525D+00 0.161D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=7.82D-05 DE= 4.07D-08 OVMax= 2.57D-04 Cycle 10 Pass 1 IDiag 1: E= -117.760980822898 Delta-E= -0.000000045189 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.760980822898 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.49D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.206D+00 0.209D+00 0.601D+00 Coeff: -0.163D-01 0.206D+00 0.209D+00 0.601D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=1.83D-05 DE=-4.52D-08 OVMax= 5.60D-05 Cycle 11 Pass 1 IDiag 1: E= -117.760980826575 Delta-E= -0.000000003677 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760980826575 IErMin= 5 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.455D-01 0.529D-01 0.166D+00 0.745D+00 Coeff: -0.941D-02 0.455D-01 0.529D-01 0.166D+00 0.745D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=2.11D-06 DE=-3.68D-09 OVMax= 7.03D-06 Cycle 12 Pass 1 IDiag 1: E= -117.760980826600 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760980826600 IErMin= 5 ErrMin= 2.40D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 7.76D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-02 0.368D-01 0.429D-01 0.135D+00 0.623D+00 0.170D+00 Coeff: -0.766D-02 0.368D-01 0.429D-01 0.135D+00 0.623D+00 0.170D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.02D-06 DE=-2.52D-11 OVMax= 3.39D-06 Cycle 13 Pass 1 IDiag 1: E= -117.760980826618 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.760980826618 IErMin= 5 ErrMin= 2.40D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 7.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.106D-01 0.135D-01 0.474D-01 0.407D+00 0.283D+01 Coeff-Com: -0.231D+01 Coeff: -0.327D-02 0.106D-01 0.135D-01 0.474D-01 0.407D+00 0.283D+01 Coeff: -0.231D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=4.04D-06 DE=-1.75D-11 OVMax= 1.35D-05 Cycle 14 Pass 1 IDiag 1: E= -117.760980826575 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.760980826618 IErMin= 8 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 4.72D-13 BMatP= 7.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.286D-02-0.264D-02-0.534D-02 0.787D-01 0.145D+01 Coeff-Com: -0.123D+01 0.716D+00 Coeff: -0.172D-03-0.286D-02-0.264D-02-0.534D-02 0.787D-01 0.145D+01 Coeff: -0.123D+01 0.716D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=5.45D-07 DE= 4.30D-11 OVMax= 1.70D-06 Cycle 15 Pass 1 IDiag 1: E= -117.760980826574 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.19D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.760980826618 IErMin= 9 ErrMin= 7.19D-09 ErrMax= 7.19D-09 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 4.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.158D-02-0.180D-02-0.507D-02-0.790D-02 0.221D+00 Coeff-Com: -0.197D+00 0.230D+00 0.762D+00 Coeff: 0.212D-03-0.158D-02-0.180D-02-0.507D-02-0.790D-02 0.221D+00 Coeff: -0.197D+00 0.230D+00 0.762D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.36D-09 MaxDP=3.06D-08 DE= 4.83D-13 OVMax= 5.97D-08 SCF Done: E(UB+HF-LYP) = -117.760980827 A.U. after 15 cycles Convg = 0.1356D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.166506097873D+02 PE=-4.101301736077D+02 EE= 1.066279729692D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:01:20 2009, MaxMem= 157286400 cpu: 20.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:01:21 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 Mon Mar 16 10:01:22 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 Mon Mar 16 10:01:27 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.62338300D-03-3.65748313D-01 1.33579368D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022823662 0.037014841 -0.001033606 2 6 -0.019278200 -0.016816110 0.009603943 3 6 -0.007038000 -0.022614517 -0.008787386 4 1 0.000133242 0.000303559 -0.000129898 5 1 0.000137100 0.000572986 0.000422605 6 1 0.000919107 -0.001192199 -0.001556496 7 1 0.000185402 0.003441834 -0.004049253 8 1 -0.000011689 -0.001075774 0.000993529 9 1 0.002129376 0.000365380 0.004536561 ------------------------------------------------------------------- Cartesian Forces: Max 0.037014841 RMS 0.011118772 Leave Link 716 at Mon Mar 16 10:01:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027314249 RMS 0.007575777 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 1 3 4 5 7 8 9 10 11 12 13 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02925825 RMS(Int)= 0.00035499 Iteration 2 RMS(Cart)= 0.00059739 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81770 -0.01827 0.00000 -0.03344 -0.03344 2.78426 R2 2.81776 -0.01865 0.00000 -0.03415 -0.03415 2.78362 R3 2.10710 -0.00010 0.00000 -0.00019 -0.00019 2.10691 R4 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10674 R5 2.06420 -0.00106 0.00000 -0.00193 -0.00193 2.06226 R6 2.06475 -0.00161 0.00000 -0.00295 -0.00295 2.06179 R7 2.06519 -0.00119 0.00000 -0.00219 -0.00219 2.06300 R8 2.06356 -0.00080 0.00000 -0.00147 -0.00147 2.06208 A1 2.02577 0.02731 0.00000 0.05000 0.05008 2.07586 A2 1.90806 -0.00713 0.00000 -0.01306 -0.01304 1.89502 A3 1.90747 -0.00940 0.00000 -0.01720 -0.01719 1.89027 A4 1.90768 -0.00931 0.00000 -0.01704 -0.01706 1.89062 A5 1.90720 -0.00757 0.00000 -0.01386 -0.01382 1.89338 A6 1.79331 0.00315 0.00000 0.00576 0.00552 1.79883 A7 2.09105 0.00157 0.00000 0.00287 0.00286 2.09391 A8 2.09665 0.00056 0.00000 0.00102 0.00101 2.09766 A9 2.09172 -0.00182 0.00000 -0.00333 -0.00334 2.08838 A10 2.10958 -0.00032 0.00000 -0.00059 -0.00060 2.10899 A11 2.10281 -0.00003 0.00000 -0.00006 -0.00007 2.10275 A12 2.06951 0.00051 0.00000 0.00094 0.00093 2.07044 D1 0.41566 -0.00047 0.00000 -0.00085 -0.00089 0.41477 D2 -2.81922 0.00313 0.00000 0.00573 0.00570 -2.81352 D3 2.58265 0.00173 0.00000 0.00317 0.00313 2.58577 D4 -0.65223 0.00533 0.00000 0.00976 0.00971 -0.64252 D5 -1.75020 -0.00310 0.00000 -0.00568 -0.00560 -1.75580 D6 1.29811 0.00050 0.00000 0.00091 0.00099 1.29910 D7 0.37894 0.00011 0.00000 0.00020 0.00017 0.37911 D8 -2.81777 0.00347 0.00000 0.00635 0.00632 -2.81145 D9 -1.78825 -0.00321 0.00000 -0.00587 -0.00579 -1.79404 D10 1.29823 0.00015 0.00000 0.00028 0.00036 1.29859 D11 2.54493 0.00180 0.00000 0.00329 0.00324 2.54817 D12 -0.65178 0.00516 0.00000 0.00944 0.00939 -0.64239 Item Value Threshold Converged? Maximum Force 0.027314 0.000450 NO RMS Force 0.007576 0.000300 NO Maximum Displacement 0.058219 0.001800 NO RMS Displacement 0.029089 0.001200 NO Predicted change in Energy=-3.943045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:01:30 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 0.008819 0.016824 0.001108 2 6 0 1.481900 -0.007023 0.017607 3 6 0 -0.682931 1.317304 -0.005526 4 1 0 -0.346174 -0.573512 -0.875561 5 1 0 -0.360714 -0.575620 0.870202 6 1 0 2.036711 0.848910 0.405554 7 1 0 2.019365 -0.908320 -0.281048 8 1 0 -0.173073 2.220598 -0.345963 9 1 0 -1.731643 1.387883 0.287659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473367 0.000000 3 C 1.473027 2.537887 0.000000 4 H 1.114928 2.111993 2.108448 0.000000 5 H 1.114841 2.108423 2.110423 1.745824 0.000000 6 H 2.228966 1.091302 2.790131 3.056580 2.827160 7 H 2.231099 1.091054 3.511655 2.461975 2.664741 8 H 2.238339 2.798824 1.091692 2.849120 3.055013 9 H 2.234081 3.513623 1.091208 2.668271 2.464578 6 7 8 9 6 H 0.000000 7 H 1.886685 0.000000 8 H 2.707295 3.821142 0.000000 9 H 3.808527 4.434640 1.877240 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001189 -0.486179 0.001510 2 6 0 1.269054 0.264287 0.012872 3 6 0 -1.268627 0.260110 -0.019174 4 1 0 0.010548 -1.186179 -0.866233 5 1 0 -0.006907 -1.173212 0.879456 6 1 0 1.292783 1.288885 0.387806 7 1 0 2.199644 -0.226449 -0.276234 8 1 0 -1.305412 1.292219 -0.372998 9 1 0 -2.200358 -0.224575 0.276957 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6778523 9.3963143 8.0798577 Leave Link 202 at Mon Mar 16 10:01:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4929046410 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 Mon Mar 16 10:01:33 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 Mon Mar 16 10:01:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:01:36 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.837176786143 Leave Link 401 at Mon Mar 16 10:01:37 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.763080502322 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763080502322 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.25D-04 MaxDP=4.40D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -117.763362906898 Delta-E= -0.000282404576 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763362906898 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.987D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.61D-03 DE=-2.82D-04 OVMax= 2.30D-03 Cycle 3 Pass 0 IDiag 1: E= -117.763655406510 Delta-E= -0.000292499612 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.763655406510 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.569D+00 0.106D+01 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.106D+01 0.512D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.81D-05 MaxDP=2.31D-03 DE=-2.92D-04 OVMax= 5.92D-03 Cycle 4 Pass 0 IDiag 1: E= -117.763649094606 Delta-E= 0.000006311903 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.763655406510 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 7.03D-04 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.479D+00 0.888D+00 0.458D+00 0.134D+00 Coeff-En: 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.131D+00 0.243D+00 0.539D+00 0.349D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.62D-03 DE= 6.31D-06 OVMax= 1.12D-02 Cycle 5 Pass 0 IDiag 1: E= -117.763617070483 Delta-E= 0.000032024124 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.763655406510 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.300D-01 0.525D-01 0.184D+00 0.494D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.769D-01 0.581D+00 0.342D+00 Coeff: -0.712D-02 0.124D-01 0.102D+00 0.560D+00 0.332D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=1.88D-03 DE= 3.20D-05 OVMax= 5.24D-03 Cycle 6 Pass 0 IDiag 1: E= -117.763670888340 Delta-E= -0.000053817857 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763670888340 IErMin= 6 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.512D-02-0.102D-01-0.279D-01 0.299D+00 0.646D-01 0.670D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.000D+00 0.791D+00 Coeff: 0.511D-02-0.102D-01-0.279D-01 0.299D+00 0.645D-01 0.670D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.83D-04 DE=-5.38D-05 OVMax= 1.44D-03 Cycle 7 Pass 0 IDiag 1: E= -117.763673462344 Delta-E= -0.000002574004 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763673462344 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff-Com: 0.614D+00 Coeff: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff: 0.614D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-2.57D-06 OVMax= 8.03D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.763727606842 Delta-E= -0.000054144498 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763727606842 IErMin= 1 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-5.41D-05 OVMax= 3.50D-05 Cycle 9 Pass 1 IDiag 1: E= -117.763727615333 Delta-E= -0.000000008491 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763727615333 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01 0.982D+00 Coeff: 0.179D-01 0.982D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.99D-05 DE=-8.49D-09 OVMax= 9.60D-05 Cycle 10 Pass 1 IDiag 1: E= -117.763727607121 Delta-E= 0.000000008212 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.763727615333 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.869D+00 0.143D+00 Coeff: -0.120D-01 0.869D+00 0.143D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.09D-05 DE= 8.21D-09 OVMax= 1.01D-04 Cycle 11 Pass 1 IDiag 1: E= -117.763727615277 Delta-E= -0.000000008156 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.763727615333 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.412D+00 0.147D+00 0.461D+00 Coeff: -0.200D-01 0.412D+00 0.147D+00 0.461D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=6.07D-06 DE=-8.16D-09 OVMax= 1.78D-05 Cycle 12 Pass 1 IDiag 1: E= -117.763727615673 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.763727615673 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-02 0.118D+00 0.524D-01 0.196D+00 0.641D+00 Coeff: -0.818D-02 0.118D+00 0.524D-01 0.196D+00 0.641D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=8.13D-07 DE=-3.95D-10 OVMax= 2.15D-06 Cycle 13 Pass 1 IDiag 1: E= -117.763727615677 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.46D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763727615677 IErMin= 6 ErrMin= 9.46D-08 ErrMax= 9.46D-08 EMaxC= 1.00D-01 BMatC= 8.51D-13 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.210D-01 0.108D-01 0.448D-01 0.221D+00 0.704D+00 Coeff: -0.186D-02 0.210D-01 0.108D-01 0.448D-01 0.221D+00 0.704D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=1.15D-06 DE=-4.77D-12 OVMax= 3.84D-06 Cycle 14 Pass 1 IDiag 1: E= -117.763727615685 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763727615685 IErMin= 6 ErrMin= 9.46D-08 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 8.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.110D-01 0.790D-02 0.378D-01 0.266D+00 0.134D+01 Coeff-Com: -0.656D+00 Coeff: -0.156D-02 0.110D-01 0.790D-02 0.378D-01 0.266D+00 0.134D+01 Coeff: -0.656D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=1.88D-06 DE=-7.56D-12 OVMax= 6.35D-06 Cycle 15 Pass 1 IDiag 1: E= -117.763727615675 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.763727615685 IErMin= 8 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 7.75D-14 BMatP= 8.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.470D-02-0.122D-02-0.246D-02 0.415D-01 0.394D+00 Coeff-Com: -0.324D+00 0.897D+00 Coeff: 0.121D-03-0.470D-02-0.122D-02-0.246D-02 0.415D-01 0.394D+00 Coeff: -0.324D+00 0.897D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.14D-07 DE= 9.66D-12 OVMax= 1.02D-06 Cycle 16 Pass 1 IDiag 1: E= -117.763727615675 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.50D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.763727615685 IErMin= 9 ErrMin= 3.50D-09 ErrMax= 3.50D-09 EMaxC= 1.00D-01 BMatC= 4.78D-15 BMatP= 7.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-04-0.220D-02-0.710D-03-0.215D-02 0.924D-02 0.114D+00 Coeff-Com: -0.115D+00 0.396D+00 0.601D+00 Coeff: 0.822D-04-0.220D-02-0.710D-03-0.215D-02 0.924D-02 0.114D+00 Coeff: -0.115D+00 0.396D+00 0.601D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.46D-10 MaxDP=1.41D-08 DE= 2.84D-13 OVMax= 3.27D-08 SCF Done: E(UB+HF-LYP) = -117.763727616 A.U. after 16 cycles Convg = 0.7463D-09 -V/T = 2.0090 S**2 = 0.0000 KE= 1.167131985621D+02 PE=-4.109764902675D+02 EE= 1.070066594487D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:01:59 2009, MaxMem= 157286400 cpu: 20.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:02:00 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 Mon Mar 16 10:02:01 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 Mon Mar 16 10:02:07 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.89660333D-03-3.68888367D-01 1.34786667D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016087223 0.025677855 -0.001040842 2 6 -0.011778901 -0.012016274 0.008953436 3 6 -0.006529378 -0.013831896 -0.007932496 4 1 -0.000924441 -0.001482934 0.000106451 5 1 -0.000882347 -0.001211708 0.000136015 6 1 0.001743224 -0.000138017 -0.002015136 7 1 0.000470299 0.002282401 -0.003464856 8 1 0.000249305 0.000428488 0.001570205 9 1 0.001565016 0.000292084 0.003687224 ------------------------------------------------------------------- Cartesian Forces: Max 0.025677855 RMS 0.007765395 Leave Link 716 at Mon Mar 16 10:02:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019150646 RMS 0.004875601 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 1 3 4 5 7 8 9 10 11 12 13 15 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02910035 RMS(Int)= 0.00036788 Iteration 2 RMS(Cart)= 0.00056932 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78426 -0.00936 0.00000 -0.02445 -0.02445 2.75981 R2 2.78362 -0.00935 0.00000 -0.02441 -0.02441 2.75921 R3 2.10691 0.00100 0.00000 0.00260 0.00260 2.10951 R4 2.10674 0.00104 0.00000 0.00272 0.00272 2.10946 R5 2.06226 0.00006 0.00000 0.00016 0.00016 2.06242 R6 2.06179 -0.00071 0.00000 -0.00184 -0.00184 2.05995 R7 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R8 2.06208 -0.00049 0.00000 -0.00129 -0.00129 2.06079 A1 2.07586 0.01915 0.00000 0.05000 0.05005 2.12591 A2 1.89502 -0.00492 0.00000 -0.01284 -0.01285 1.88217 A3 1.89027 -0.00619 0.00000 -0.01617 -0.01617 1.87410 A4 1.89062 -0.00607 0.00000 -0.01585 -0.01589 1.87473 A5 1.89338 -0.00526 0.00000 -0.01373 -0.01372 1.87966 A6 1.79883 0.00096 0.00000 0.00251 0.00227 1.80110 A7 2.09391 0.00218 0.00000 0.00570 0.00569 2.09960 A8 2.09766 -0.00006 0.00000 -0.00015 -0.00016 2.09749 A9 2.08838 -0.00185 0.00000 -0.00483 -0.00485 2.08353 A10 2.10899 0.00066 0.00000 0.00173 0.00172 2.11071 A11 2.10275 -0.00055 0.00000 -0.00145 -0.00146 2.10129 A12 2.07044 0.00003 0.00000 0.00007 0.00006 2.07051 D1 0.41477 -0.00116 0.00000 -0.00304 -0.00307 0.41170 D2 -2.81352 0.00240 0.00000 0.00627 0.00624 -2.80728 D3 2.58577 0.00104 0.00000 0.00271 0.00267 2.58845 D4 -0.64252 0.00460 0.00000 0.01202 0.01198 -0.63054 D5 -1.75580 -0.00326 0.00000 -0.00851 -0.00844 -1.76424 D6 1.29910 0.00030 0.00000 0.00079 0.00087 1.29996 D7 0.37911 -0.00061 0.00000 -0.00159 -0.00161 0.37750 D8 -2.81145 0.00270 0.00000 0.00705 0.00703 -2.80442 D9 -1.79404 -0.00332 0.00000 -0.00868 -0.00860 -1.80264 D10 1.29859 -0.00001 0.00000 -0.00003 0.00004 1.29863 D11 2.54817 0.00107 0.00000 0.00279 0.00273 2.55090 D12 -0.64239 0.00438 0.00000 0.01143 0.01137 -0.63102 Item Value Threshold Converged? Maximum Force 0.019151 0.000450 NO RMS Force 0.004876 0.000300 NO Maximum Displacement 0.062601 0.001800 NO RMS Displacement 0.028921 0.001200 NO Predicted change in Energy=-3.673377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:02:10 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 0.024338 0.042941 0.001037 2 6 0 1.483371 -0.017204 0.022443 3 6 0 -0.693351 1.314443 -0.010131 4 1 0 -0.329465 -0.548116 -0.877376 5 1 0 -0.346547 -0.548411 0.872145 6 1 0 2.063491 0.823159 0.407639 7 1 0 1.998674 -0.929347 -0.278776 8 1 0 -0.206200 2.230861 -0.348651 9 1 0 -1.742049 1.358718 0.285703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460429 0.000000 3 C 1.460110 2.551953 0.000000 4 H 1.116304 2.092347 2.086542 0.000000 5 H 1.116281 2.086330 2.090194 1.749604 0.000000 6 H 2.220858 1.091387 2.831266 3.042680 2.811628 7 H 2.218477 1.090080 3.514792 2.433904 2.640037 8 H 2.227650 2.836575 1.091666 2.831512 3.038815 9 H 2.220907 3.516504 1.090525 2.642757 2.434847 6 7 8 9 6 H 0.000000 7 H 1.883254 0.000000 8 H 2.775805 3.853993 0.000000 9 H 3.844974 4.421186 1.876666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000819 -0.458843 0.001269 2 6 0 1.276043 0.252860 0.012851 3 6 0 -1.275710 0.249667 -0.018950 4 1 0 0.007956 -1.159276 -0.867913 5 1 0 -0.005949 -1.145204 0.881579 6 1 0 1.331358 1.277547 0.384445 7 1 0 2.192088 -0.259280 -0.281851 8 1 0 -1.339615 1.280966 -0.371190 9 1 0 -2.192750 -0.256852 0.283907 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6093745 9.2985651 8.0857144 Leave Link 202 at Mon Mar 16 10:02:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7391228033 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 Mon Mar 16 10:02:13 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 Mon Mar 16 10:02:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:02:15 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.841468628608 Leave Link 401 at Mon Mar 16 10:02:17 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.764656506427 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764656506427 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.12D-04 MaxDP=4.65D-03 OVMax= 9.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.764921762499 Delta-E= -0.000265256072 Rises=F Damp=T DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764921762499 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=2.73D-03 DE=-2.65D-04 OVMax= 2.55D-03 Cycle 3 Pass 0 IDiag 1: E= -117.765199794377 Delta-E= -0.000278031878 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.765199794377 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.608D+00 0.113D+01 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.113D+01 0.475D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.66D-03 DE=-2.78D-04 OVMax= 7.30D-03 Cycle 4 Pass 0 IDiag 1: E= -117.765178526872 Delta-E= 0.000021267505 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.765199794377 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 7.85D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.69D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.487D+00 0.902D+00 0.444D+00 0.140D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.128D+00 0.237D+00 0.613D+00 0.278D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.76D-03 DE= 2.13D-05 OVMax= 8.19D-03 Cycle 5 Pass 0 IDiag 1: E= -117.765201076772 Delta-E= -0.000022549901 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765201076772 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 4.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.311D-01 0.547D-01 0.264D+00 0.301D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.317D+00 0.519D+00 Coeff: -0.310D-01 0.545D-01 0.264D+00 0.301D+00 0.411D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.12D-03 DE=-2.25D-05 OVMax= 2.82D-03 Cycle 6 Pass 0 IDiag 1: E= -117.765213944601 Delta-E= -0.000012867828 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765213944601 IErMin= 6 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Coeff: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-1.29D-05 OVMax= 1.82D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.765249980667 Delta-E= -0.000036036067 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765249980667 IErMin= 1 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-3.60D-05 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.765249986813 Delta-E= -0.000000006146 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765249986813 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.44D-05 DE=-6.15D-09 OVMax= 7.03D-05 Cycle 9 Pass 1 IDiag 1: E= -117.765249982771 Delta-E= 0.000000004043 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.765249986813 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01 0.713D+00 0.234D+00 Coeff: 0.529D-01 0.713D+00 0.234D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.45D-05 DE= 4.04D-09 OVMax= 1.11D-04 Cycle 10 Pass 1 IDiag 1: E= -117.765249984199 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.765249986813 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Coeff: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.69D-05 DE=-1.43D-09 OVMax= 5.18D-05 Cycle 11 Pass 1 IDiag 1: E= -117.765249987494 Delta-E= -0.000000003294 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765249987494 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Coeff: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=4.95D-07 DE=-3.29D-09 OVMax= 1.30D-06 Cycle 12 Pass 1 IDiag 1: E= -117.765249987497 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765249987497 IErMin= 6 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.861D-02 0.834D-02 0.983D-02 0.120D+00 0.854D+00 Coeff: -0.111D-02 0.861D-02 0.834D-02 0.983D-02 0.120D+00 0.854D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=6.09D-07 DE=-2.96D-12 OVMax= 2.02D-06 Cycle 13 Pass 1 IDiag 1: E= -117.765249987499 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.765249987499 IErMin= 6 ErrMin= 4.49D-08 ErrMax= 9.07D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.918D-02 0.927D-02 0.112D-01 0.150D+00 0.115D+01 Coeff-Com: -0.324D+00 Coeff: -0.132D-02 0.918D-02 0.927D-02 0.112D-01 0.150D+00 0.115D+01 Coeff: -0.324D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=4.76D-07 DE=-2.33D-12 OVMax= 1.60D-06 Cycle 14 Pass 1 IDiag 1: E= -117.765249987497 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.765249987499 IErMin= 6 ErrMin= 4.49D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04-0.418D-02-0.284D-02-0.146D-02 0.483D-01 0.743D+00 Coeff-Com: -0.107D+01 0.128D+01 Coeff: -0.389D-04-0.418D-02-0.284D-02-0.146D-02 0.483D-01 0.743D+00 Coeff: -0.107D+01 0.128D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=6.02D-07 DE= 1.85D-12 OVMax= 1.98D-06 Cycle 15 Pass 1 IDiag 1: E= -117.765249987497 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.51D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.765249987499 IErMin= 9 ErrMin= 3.51D-09 ErrMax= 3.51D-09 EMaxC= 1.00D-01 BMatC= 4.31D-15 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.528D-03 0.126D+00 Coeff-Com: -0.338D+00 0.449D+00 0.768D+00 Coeff: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.528D-03 0.126D+00 Coeff: -0.338D+00 0.449D+00 0.768D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.91D-09 MaxDP=3.96D-08 DE= 5.40D-13 OVMax= 1.25D-07 SCF Done: E(UB+HF-LYP) = -117.765249987 A.U. after 15 cycles Convg = 0.1907D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167536991298D+02 PE=-4.114924284187D+02 EE= 1.072343564981D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:02:38 2009, MaxMem= 157286400 cpu: 20.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:02:40 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 Mon Mar 16 10:02:41 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 Mon Mar 16 10:02:46 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.63589363D-03-3.69286211D-01 1.36061728D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009839747 0.015401220 -0.001033216 2 6 -0.005378608 -0.007276750 0.008403555 3 6 -0.005129434 -0.006296566 -0.007289400 4 1 -0.001552928 -0.002549769 0.000859068 5 1 -0.001480263 -0.002286442 -0.000637155 6 1 0.001952539 0.000373417 -0.002656640 7 1 0.000440467 0.001373408 -0.002807345 8 1 0.000262860 0.001136301 0.002315651 9 1 0.001045621 0.000125181 0.002845481 ------------------------------------------------------------------- Cartesian Forces: Max 0.015401220 RMS 0.004948080 Leave Link 716 at Mon Mar 16 10:02:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010948945 RMS 0.002771856 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 1 3 4 5 7 8 9 10 11 12 13 15 16 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03055773 RMS(Int)= 0.00043752 Iteration 2 RMS(Cart)= 0.00058885 RMS(Int)= 0.00005641 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75981 -0.00271 0.00000 -0.01238 -0.01238 2.74743 R2 2.75921 -0.00249 0.00000 -0.01137 -0.01137 2.74784 R3 2.10951 0.00117 0.00000 0.00533 0.00533 2.11483 R4 2.10946 0.00121 0.00000 0.00551 0.00551 2.11497 R5 2.06242 0.00039 0.00000 0.00177 0.00177 2.06419 R6 2.05995 -0.00016 0.00000 -0.00075 -0.00075 2.05920 R7 2.06295 0.00035 0.00000 0.00161 0.00161 2.06456 R8 2.06079 -0.00023 0.00000 -0.00104 -0.00104 2.05975 A1 2.12591 0.01095 0.00000 0.05000 0.04998 2.17589 A2 1.88217 -0.00273 0.00000 -0.01246 -0.01253 1.86964 A3 1.87410 -0.00309 0.00000 -0.01413 -0.01416 1.85994 A4 1.87473 -0.00294 0.00000 -0.01345 -0.01353 1.86120 A5 1.87966 -0.00298 0.00000 -0.01362 -0.01366 1.86600 A6 1.80110 -0.00090 0.00000 -0.00410 -0.00434 1.79675 A7 2.09960 0.00245 0.00000 0.01120 0.01116 2.11075 A8 2.09749 -0.00060 0.00000 -0.00274 -0.00277 2.09472 A9 2.08353 -0.00162 0.00000 -0.00738 -0.00742 2.07611 A10 2.11071 0.00135 0.00000 0.00614 0.00611 2.11682 A11 2.10129 -0.00099 0.00000 -0.00452 -0.00455 2.09674 A12 2.07051 -0.00025 0.00000 -0.00112 -0.00115 2.06935 D1 0.41170 -0.00177 0.00000 -0.00809 -0.00810 0.40360 D2 -2.80728 0.00172 0.00000 0.00784 0.00783 -2.79945 D3 2.58845 0.00033 0.00000 0.00150 0.00146 2.58990 D4 -0.63054 0.00382 0.00000 0.01743 0.01739 -0.61314 D5 -1.76424 -0.00337 0.00000 -0.01539 -0.01534 -1.77958 D6 1.29996 0.00012 0.00000 0.00054 0.00060 1.30056 D7 0.37750 -0.00126 0.00000 -0.00575 -0.00575 0.37175 D8 -2.80442 0.00197 0.00000 0.00901 0.00901 -2.79541 D9 -1.80264 -0.00341 0.00000 -0.01557 -0.01552 -1.81816 D10 1.29863 -0.00018 0.00000 -0.00081 -0.00076 1.29787 D11 2.55090 0.00032 0.00000 0.00148 0.00143 2.55232 D12 -0.63102 0.00356 0.00000 0.01624 0.01619 -0.61483 Item Value Threshold Converged? Maximum Force 0.010949 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.073328 0.001800 NO RMS Displacement 0.030356 0.001200 NO Predicted change in Energy=-3.670685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:02:49 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 0.039199 0.068028 0.000838 2 6 0 1.489619 -0.028037 0.029207 3 6 0 -0.706923 1.315981 -0.016468 4 1 0 -0.313377 -0.528340 -0.878064 5 1 0 -0.336958 -0.524178 0.872845 6 1 0 2.099668 0.795445 0.407212 7 1 0 1.980853 -0.951657 -0.275786 8 1 0 -0.245003 2.248592 -0.348829 9 1 0 -1.754818 1.331210 0.283078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453875 0.000000 3 C 1.454092 2.575513 0.000000 4 H 1.119122 2.079481 2.073342 0.000000 5 H 1.119195 2.072260 2.077002 1.751073 0.000000 6 H 2.222568 1.092323 2.885727 3.037619 2.809869 7 H 2.210498 1.089681 3.526127 2.409446 2.621896 8 H 2.226634 2.887017 1.092519 2.827740 3.031369 9 H 2.212190 3.526808 1.089974 2.623724 2.408447 6 7 8 9 6 H 0.000000 7 H 1.879619 0.000000 8 H 2.860196 3.898893 0.000000 9 H 3.893523 4.413508 1.876283 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000601 -0.433319 0.000901 2 6 0 1.287580 0.242902 0.013665 3 6 0 -1.287720 0.240624 -0.019424 4 1 0 0.007322 -1.138088 -0.868404 5 1 0 -0.006419 -1.122701 0.882547 6 1 0 1.379269 1.268902 0.377106 7 1 0 2.187538 -0.292129 -0.288367 8 1 0 -1.382814 1.272477 -0.365595 9 1 0 -2.187663 -0.289704 0.291861 --------------------------------------------------------------------- Rotational constants (GHZ): 43.3692350 9.1416628 8.0295844 Leave Link 202 at Mon Mar 16 10:02:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7701289015 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 Mon Mar 16 10:02:51 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 Mon Mar 16 10:02:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:02:54 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.843837557388 Leave Link 401 at Mon Mar 16 10:02:55 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.765488229691 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765488229691 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.09D-04 MaxDP=5.12D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.765750887350 Delta-E= -0.000262657659 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765750887350 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.95D-03 DE=-2.63D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766028800373 Delta-E= -0.000277913023 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766028800373 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.692D+00 0.129D+01 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.690D+00 0.129D+01 0.403D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.63D-03 DE=-2.78D-04 OVMax= 7.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766006309879 Delta-E= 0.000022490494 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766028800373 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 3.74D-05 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.485D+00 0.899D+00 0.418D+00 0.167D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.135D+00 0.251D+00 0.602D+00 0.283D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=2.06D-03 DE= 2.25D-05 OVMax= 5.90D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766038308385 Delta-E= -0.000031998506 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766038308385 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.389D-01 0.701D-01 0.302D+00 0.191D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.114D+00 0.767D+00 Coeff: -0.388D-01 0.700D-01 0.301D+00 0.191D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.17D-04 DE=-3.20D-05 OVMax= 7.10D-04 Cycle 6 Pass 0 IDiag 1: E= -117.766040646696 Delta-E= -0.000002338312 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766040646696 IErMin= 6 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Coeff: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-2.34D-06 OVMax= 1.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.766049614500 Delta-E= -0.000008967804 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766049614500 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-8.97D-06 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.766049618980 Delta-E= -0.000000004480 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766049618980 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.876D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.06D-05 DE=-4.48D-09 OVMax= 9.05D-05 Cycle 9 Pass 1 IDiag 1: E= -117.766049611948 Delta-E= 0.000000007032 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766049618980 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 9.86D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01 0.780D+00 0.175D+00 Coeff: 0.444D-01 0.780D+00 0.175D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.15D-05 DE= 7.03D-09 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766049618612 Delta-E= -0.000000006664 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.766049618980 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Coeff: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=9.00D-06 DE=-6.66D-09 OVMax= 2.55D-05 Cycle 11 Pass 1 IDiag 1: E= -117.766049619494 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766049619494 IErMin= 5 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.712D+00 Coeff: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.712D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.74D-07 DE=-8.82D-10 OVMax= 1.01D-06 Cycle 12 Pass 1 IDiag 1: E= -117.766049619495 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766049619495 IErMin= 6 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.131D-01 0.721D-02 0.190D-01 0.226D+00 0.736D+00 Coeff: -0.115D-02 0.131D-01 0.721D-02 0.190D-01 0.226D+00 0.736D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=4.46D-07 DE=-9.95D-13 OVMax= 1.47D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766049619497 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.766049619497 IErMin= 6 ErrMin= 3.64D-08 ErrMax= 6.60D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.145D-01 0.800D-02 0.212D-01 0.259D+00 0.862D+00 Coeff-Com: -0.163D+00 Coeff: -0.129D-02 0.145D-01 0.800D-02 0.212D-01 0.259D+00 0.862D+00 Coeff: -0.163D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=1.81D-07 DE=-1.31D-12 OVMax= 6.02D-07 SCF Done: E(UB+HF-LYP) = -117.766049619 A.U. after 13 cycles Convg = 0.8837D-08 -V/T = 2.0086 S**2 = 0.0000 KE= 1.167634998674D+02 PE=-4.115538949311D+02 EE= 1.072542165427D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:03:13 2009, MaxMem= 157286400 cpu: 16.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:03:14 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 Mon Mar 16 10:03:16 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 Mon Mar 16 10:03:21 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.49765295D-03-3.66462890D-01 1.36882308D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004788927 0.007534181 -0.000961277 2 6 -0.001776635 -0.002853808 0.007749320 3 6 -0.002194607 -0.001763922 -0.006708461 4 1 -0.001653292 -0.002657939 0.002036435 5 1 -0.001492964 -0.002450691 -0.001808976 6 1 0.001372300 0.000579646 -0.003340678 7 1 0.000125656 0.000693122 -0.002104518 8 1 0.000263413 0.001019641 0.003119333 9 1 0.000567201 -0.000100232 0.002018822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749320 RMS 0.003126405 Leave Link 716 at Mon Mar 16 10:03:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367853 RMS 0.001523519 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03543167 RMS(Int)= 0.00097755 Iteration 2 RMS(Cart)= 0.00101113 RMS(Int)= 0.00018408 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00018408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74743 -0.00013 0.00000 -0.00191 -0.00191 2.74551 R2 2.74784 -0.00001 0.00000 -0.00009 -0.00009 2.74775 R3 2.11483 0.00034 0.00000 0.00502 0.00502 2.11985 R4 2.11497 0.00039 0.00000 0.00578 0.00578 2.12075 R5 2.06419 0.00005 0.00000 0.00070 0.00070 2.06489 R6 2.05920 0.00006 0.00000 0.00087 0.00087 2.06006 R7 2.06456 0.00003 0.00000 0.00049 0.00049 2.06505 R8 2.05975 0.00001 0.00000 0.00012 0.00012 2.05987 A1 2.17589 0.00302 0.00000 0.04477 0.04447 2.22036 A2 1.86964 -0.00062 0.00000 -0.00922 -0.00957 1.86006 A3 1.85994 -0.00026 0.00000 -0.00384 -0.00400 1.85594 A4 1.86120 -0.00010 0.00000 -0.00148 -0.00177 1.85943 A5 1.86600 -0.00081 0.00000 -0.01197 -0.01218 1.85382 A6 1.79675 -0.00223 0.00000 -0.03312 -0.03329 1.76346 A7 2.11075 0.00204 0.00000 0.03034 0.02998 2.14074 A8 2.09472 -0.00092 0.00000 -0.01369 -0.01405 2.08067 A9 2.07611 -0.00095 0.00000 -0.01404 -0.01439 2.06172 A10 2.11682 0.00145 0.00000 0.02150 0.02120 2.13802 A11 2.09674 -0.00117 0.00000 -0.01741 -0.01771 2.07903 A12 2.06935 -0.00021 0.00000 -0.00309 -0.00339 2.06596 D1 0.40360 -0.00224 0.00000 -0.03319 -0.03315 0.37046 D2 -2.79945 0.00110 0.00000 0.01630 0.01635 -2.78310 D3 2.58990 -0.00043 0.00000 -0.00642 -0.00644 2.58346 D4 -0.61314 0.00290 0.00000 0.04307 0.04305 -0.57009 D5 -1.77958 -0.00333 0.00000 -0.04942 -0.04944 -1.82902 D6 1.30056 0.00000 0.00000 0.00007 0.00005 1.30061 D7 0.37175 -0.00180 0.00000 -0.02680 -0.02670 0.34505 D8 -2.79541 0.00129 0.00000 0.01917 0.01926 -2.77614 D9 -1.81816 -0.00337 0.00000 -0.05000 -0.05005 -1.86821 D10 1.29787 -0.00027 0.00000 -0.00404 -0.00409 1.29378 D11 2.55232 -0.00046 0.00000 -0.00690 -0.00695 2.54538 D12 -0.61483 0.00263 0.00000 0.03906 0.03901 -0.57582 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.099652 0.001800 NO RMS Displacement 0.035405 0.001200 NO Predicted change in Energy=-3.572350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:03:24 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 0.053213 0.092489 -0.000086 2 6 0 1.499732 -0.035612 0.044472 3 6 0 -0.720155 1.323429 -0.030648 4 1 0 -0.296180 -0.525761 -0.868461 5 1 0 -0.343394 -0.505474 0.862811 6 1 0 2.152402 0.768543 0.392806 7 1 0 1.960897 -0.971965 -0.270130 8 1 0 -0.289000 2.280311 -0.335026 9 1 0 -1.765255 1.301086 0.278294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452864 0.000000 3 C 1.454044 2.603946 0.000000 4 H 1.121777 2.073401 2.073931 0.000000 5 H 1.122252 2.070644 2.070049 1.732035 0.000000 6 H 2.240091 1.092694 2.956145 3.043283 2.841307 7 H 2.201191 1.090139 3.537545 2.377287 2.609776 8 H 2.239611 2.950776 1.092778 2.856334 3.032882 9 H 2.201143 3.535757 1.090036 2.609713 2.372132 6 7 8 9 6 H 0.000000 7 H 1.872305 0.000000 8 H 2.962368 3.955192 0.000000 9 H 3.955345 4.399061 1.874666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000273 -0.410665 -0.000054 2 6 0 1.301241 0.235804 0.019229 3 6 0 -1.302343 0.234979 -0.024143 4 1 0 0.014561 -1.132955 -0.858236 5 1 0 -0.015187 -1.115079 0.873451 6 1 0 1.442164 1.267371 0.350876 7 1 0 2.179593 -0.326602 -0.297947 8 1 0 -1.438025 1.271659 -0.342027 9 1 0 -2.178132 -0.325107 0.303694 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7049926 8.9655846 7.9233133 Leave Link 202 at Mon Mar 16 10:03:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6290669883 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 Mon Mar 16 10:03:27 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 Mon Mar 16 10:03:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:03:29 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.845173784445 Leave Link 401 at Mon Mar 16 10:03:31 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766072588186 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766072588186 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.08D-04 MaxDP=6.31D-03 OVMax= 1.05D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766441513839 Delta-E= -0.000368925653 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766441513839 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=3.56D-03 DE=-3.69D-04 OVMax= 6.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766805784218 Delta-E= -0.000364270378 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766805784218 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.837D+00 0.157D+01 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.832D+00 0.156D+01 0.271D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.65D-03 DE=-3.64D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: E= -117.766802489051 Delta-E= 0.000003295167 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766805784218 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: -0.493D+00 0.919D+00 0.331D+00 0.243D+00 Coeff-En: 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.490D+00 0.913D+00 0.332D+00 0.245D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.06D-05 MaxDP=2.00D-03 DE= 3.30D-06 OVMax= 6.03D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766847513265 Delta-E= -0.000045024214 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766847513265 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Coeff: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=7.51D-05 DE=-4.50D-05 OVMax= 1.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766826065238 Delta-E= 0.000021448027 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766826065238 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 8.34D-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= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=7.51D-05 DE= 2.14D-05 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: E= -117.766826017788 Delta-E= 0.000000047450 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.766826065238 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D+00 0.224D+00 Coeff: 0.776D+00 0.224D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=1.24D-04 DE= 4.74D-08 OVMax= 4.02D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766826044895 Delta-E= -0.000000027107 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.766826065238 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00 0.363D+00 0.448D+00 Coeff: 0.190D+00 0.363D+00 0.448D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=7.77D-05 DE=-2.71D-08 OVMax= 2.51D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766826082510 Delta-E= -0.000000037615 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766826082510 IErMin= 4 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-01 0.207D+00 0.266D+00 0.464D+00 Coeff: 0.637D-01 0.207D+00 0.266D+00 0.464D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.71D-05 DE=-3.76D-08 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766826093242 Delta-E= -0.000000010731 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766826093242 IErMin= 4 ErrMin= 4.09D-06 ErrMax= 6.35D-06 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-01 0.279D+00 0.381D+00 0.117D+01-0.866D+00 Coeff: 0.332D-01 0.279D+00 0.381D+00 0.117D+01-0.866D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=7.63D-05 DE=-1.07D-08 OVMax= 2.56D-04 Cycle 11 Pass 1 IDiag 1: E= -117.766826076501 Delta-E= 0.000000016741 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.766826093242 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.869D-01 0.116D+00 0.598D+00-0.630D+00 0.842D+00 Coeff: -0.124D-01 0.869D-01 0.116D+00 0.598D+00-0.630D+00 0.842D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.20D-05 DE= 1.67D-08 OVMax= 7.37D-05 Cycle 12 Pass 1 IDiag 1: E= -117.766826075687 Delta-E= 0.000000000814 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.766826093242 IErMin= 7 ErrMin= 8.65D-08 ErrMax= 8.65D-08 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.212D-01 0.270D-01 0.153D+00-0.169D+00 0.247D+00 Coeff-Com: 0.726D+00 Coeff: -0.464D-02 0.212D-01 0.270D-01 0.153D+00-0.169D+00 0.247D+00 Coeff: 0.726D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=4.18D-07 DE= 8.14D-10 OVMax= 1.07D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766826075687 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.766826093242 IErMin= 8 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.138D-02 0.798D-03 0.916D-02-0.132D-01 0.264D-01 Coeff-Com: 0.316D+00 0.660D+00 Coeff: -0.688D-03 0.138D-02 0.798D-03 0.916D-02-0.132D-01 0.264D-01 Coeff: 0.316D+00 0.660D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=9.74D-08 DE=-3.41D-13 OVMax= 1.31D-07 SCF Done: E(UB+HF-LYP) = -117.766826076 A.U. after 13 cycles Convg = 0.4896D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167507763088D+02 PE=-4.112545270510D+02 EE= 1.071078576782D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:03:50 2009, MaxMem= 157286400 cpu: 17.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:03:51 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 Mon Mar 16 10:03:53 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 Mon Mar 16 10:03:58 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45030429D-03-3.64220533D-01 1.35955868D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002147391 0.003870067 -0.000582603 2 6 -0.001071689 -0.001932820 0.005687334 3 6 -0.000460767 -0.001953546 -0.005088742 4 1 -0.001052248 -0.001151043 0.002169409 5 1 -0.000376676 -0.001249967 -0.001968201 6 1 -0.000409899 0.001499733 -0.003268681 7 1 -0.000032311 0.000327261 -0.001236033 8 1 0.001107573 0.000334603 0.003305154 9 1 0.000148627 0.000255713 0.000982365 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687334 RMS 0.002176060 Leave Link 716 at Mon Mar 16 10:03:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711984 RMS 0.001230206 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03920536 RMS(Int)= 0.00064457 Iteration 2 RMS(Cart)= 0.00068620 RMS(Int)= 0.00016366 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74551 -0.00146 0.00000 -0.02695 -0.02695 2.71857 R2 2.74775 -0.00156 0.00000 -0.02877 -0.02877 2.71898 R3 2.11985 -0.00072 0.00000 -0.01322 -0.01322 2.10663 R4 2.12075 -0.00071 0.00000 -0.01317 -0.01317 2.10758 R5 2.06489 -0.00018 0.00000 -0.00336 -0.00336 2.06153 R6 2.06006 0.00006 0.00000 0.00113 0.00113 2.06120 R7 2.06505 -0.00019 0.00000 -0.00350 -0.00350 2.06155 R8 2.05987 0.00013 0.00000 0.00240 0.00240 2.06227 A1 2.22036 -0.00181 0.00000 -0.03341 -0.03324 2.18712 A2 1.86006 0.00068 0.00000 0.01247 0.01262 1.87268 A3 1.85594 0.00102 0.00000 0.01883 0.01892 1.87486 A4 1.85943 0.00117 0.00000 0.02159 0.02171 1.88113 A5 1.85382 0.00059 0.00000 0.01091 0.01103 1.86485 A6 1.76346 -0.00183 0.00000 -0.03376 -0.03381 1.72965 A7 2.14074 -0.00078 0.00000 -0.01432 -0.01470 2.12604 A8 2.08067 0.00025 0.00000 0.00463 0.00425 2.08492 A9 2.06172 0.00055 0.00000 0.01021 0.00984 2.07155 A10 2.13802 -0.00050 0.00000 -0.00929 -0.00962 2.12840 A11 2.07903 0.00029 0.00000 0.00540 0.00507 2.08410 A12 2.06596 0.00017 0.00000 0.00306 0.00273 2.06869 D1 0.37046 -0.00222 0.00000 -0.04094 -0.04096 0.32950 D2 -2.78310 0.00059 0.00000 0.01096 0.01093 -2.77216 D3 2.58346 -0.00129 0.00000 -0.02387 -0.02389 2.55957 D4 -0.57009 0.00152 0.00000 0.02803 0.02800 -0.54208 D5 -1.82902 -0.00266 0.00000 -0.04903 -0.04898 -1.87800 D6 1.30061 0.00016 0.00000 0.00287 0.00291 1.30352 D7 0.34505 -0.00198 0.00000 -0.03655 -0.03658 0.30847 D8 -2.77614 0.00065 0.00000 0.01193 0.01189 -2.76426 D9 -1.86821 -0.00271 0.00000 -0.05000 -0.04994 -1.91815 D10 1.29378 -0.00008 0.00000 -0.00152 -0.00147 1.29231 D11 2.54538 -0.00137 0.00000 -0.02525 -0.02526 2.52012 D12 -0.57582 0.00126 0.00000 0.02323 0.02321 -0.55261 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.106133 0.001800 NO RMS Displacement 0.039167 0.001200 NO Predicted change in Energy=-3.419820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:04:01 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 0.045584 0.079501 -0.001184 2 6 0 1.479513 -0.024230 0.050448 3 6 0 -0.698508 1.310477 -0.036296 4 1 0 -0.302089 -0.552807 -0.850916 5 1 0 -0.363349 -0.521386 0.844727 6 1 0 2.105509 0.811276 0.366914 7 1 0 1.962287 -0.948658 -0.269038 8 1 0 -0.232836 2.258954 -0.307691 9 1 0 -1.743849 1.313918 0.277069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438603 0.000000 3 C 1.438822 2.555924 0.000000 4 H 1.114780 2.065419 2.071855 0.000000 5 H 1.115283 2.067410 2.060159 1.697041 0.000000 6 H 2.216818 1.090913 2.876506 3.023303 2.845971 7 H 2.191485 1.090738 3.498241 2.371219 2.613736 8 H 2.218442 2.876341 1.090923 2.864593 3.012539 9 H 2.191639 3.497437 1.091306 2.614514 2.365662 6 7 8 9 6 H 0.000000 7 H 1.876783 0.000000 8 H 2.831735 3.887009 0.000000 9 H 3.883076 4.376406 1.875686 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000272 -0.422477 -0.000428 2 6 0 1.277503 0.238983 0.026582 3 6 0 -1.277763 0.237734 -0.031387 4 1 0 0.024746 -1.156347 -0.839219 5 1 0 -0.024810 -1.135289 0.856967 6 1 0 1.378109 1.283227 0.325791 7 1 0 2.168571 -0.301887 -0.294614 8 1 0 -1.379489 1.285428 -0.317922 9 1 0 -2.167199 -0.300573 0.300392 --------------------------------------------------------------------- Rotational constants (GHZ): 43.9046260 9.3003240 8.1324499 Leave Link 202 at Mon Mar 16 10:04:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2321856746 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 Mon Mar 16 10:04:03 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 Mon Mar 16 10:04:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:04:06 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849409079567 Leave Link 401 at Mon Mar 16 10:04:07 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766316587668 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766316587668 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.81D-04 MaxDP=5.21D-03 OVMax= 1.06D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766636077541 Delta-E= -0.000319489872 Rises=F Damp=T DIIS: error= 8.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766636077541 IErMin= 2 ErrMin= 8.72D-04 ErrMax= 8.72D-04 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.938D+00 0.194D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=2.93D-03 DE=-3.19D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766964086190 Delta-E= -0.000328008649 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766964086190 IErMin= 3 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: -0.581D+00 0.109D+01 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.108D+01 0.495D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.32D-03 DE=-3.28D-04 OVMax= 6.68D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766960173464 Delta-E= 0.000003912726 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766964086190 IErMin= 4 ErrMin= 5.53D-04 ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.483D+00 0.900D+00 0.438D+00 0.145D+00 Coeff-En: 0.000D+00 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.480D+00 0.895D+00 0.438D+00 0.147D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=1.65D-03 DE= 3.91D-06 OVMax= 5.27D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766989242714 Delta-E= -0.000029069250 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766989242714 IErMin= 5 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 8.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.159D-01 0.309D-01 0.839D-01 0.879D+00 Coeff: -0.101D-01 0.159D-01 0.309D-01 0.839D-01 0.879D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=1.33D-04 DE=-2.91D-05 OVMax= 4.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766975560201 Delta-E= 0.000013682513 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766975560201 IErMin= 1 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=1.33D-04 DE= 1.37D-05 OVMax= 5.23D-05 Cycle 7 Pass 1 IDiag 1: E= -117.766975563829 Delta-E= -0.000000003628 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766975563829 IErMin= 2 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=6.57D-05 DE=-3.63D-09 OVMax= 1.84D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766975543322 Delta-E= 0.000000020507 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766975563829 IErMin= 2 ErrMin= 5.23D-06 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D+00 0.566D+00 0.196D+00 Coeff: 0.238D+00 0.566D+00 0.196D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.73D-05 DE= 2.05D-08 OVMax= 1.82D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766975566281 Delta-E= -0.000000022960 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766975566281 IErMin= 4 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03 0.253D+00 0.221D+00 0.527D+00 Coeff: -0.695D-03 0.253D+00 0.221D+00 0.527D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.48D-05 DE=-2.30D-08 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: E= -117.766975568581 Delta-E= -0.000000002299 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766975568581 IErMin= 5 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.584D-01 0.551D-01 0.139D+00 0.754D+00 Coeff: -0.612D-02 0.584D-01 0.551D-01 0.139D+00 0.754D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.52D-07 DE=-2.30D-09 OVMax= 6.52D-07 Cycle 11 Pass 1 IDiag 1: E= -117.766975568583 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766975568583 IErMin= 6 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 8.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.156D-01 0.145D-01 0.384D-01 0.269D+00 0.665D+00 Coeff: -0.225D-02 0.156D-01 0.145D-01 0.384D-01 0.269D+00 0.665D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=2.05D-07 DE=-2.25D-12 OVMax= 5.28D-07 SCF Done: E(UB+HF-LYP) = -117.766975569 A.U. after 11 cycles Convg = 0.9137D-08 -V/T = 2.0080 S**2 = 0.0000 KE= 1.168340298020D+02 PE=-4.125278131193D+02 EE= 1.076946220740D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:04:23 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 Mon Mar 16 10:04:24 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 Mon Mar 16 10:04:25 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 Mon Mar 16 10:04:31 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.97372101D-03-3.83204768D-01 1.38317934D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840231 0.002435646 -0.000607937 2 6 0.008030378 -0.007238831 0.004878136 3 6 -0.010624343 0.004464891 -0.004249057 4 1 -0.001694108 -0.002126889 -0.002237177 5 1 -0.001018906 -0.002312431 0.002493962 6 1 0.001194071 0.001243600 -0.001975996 7 1 0.000694399 0.001088641 -0.001130638 8 1 0.000735653 0.001537384 0.001991176 9 1 0.000842624 0.000907990 0.000837532 ------------------------------------------------------------------- Cartesian Forces: Max 0.010624343 RMS 0.003575486 Leave Link 716 at Mon Mar 16 10:04:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010625049 RMS 0.003184341 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03088856 RMS(Int)= 0.00018448 Iteration 2 RMS(Cart)= 0.00022798 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71857 0.01030 0.00000 0.04849 0.04849 2.76705 R2 2.71898 0.01063 0.00000 0.05000 0.05000 2.76898 R3 2.10663 0.00344 0.00000 0.01619 0.01619 2.12282 R4 2.10758 0.00351 0.00000 0.01652 0.01652 2.12410 R5 2.06153 0.00106 0.00000 0.00501 0.00501 2.06654 R6 2.06120 -0.00028 0.00000 -0.00134 -0.00134 2.05986 R7 2.06155 0.00116 0.00000 0.00544 0.00544 2.06698 R8 2.06227 -0.00056 0.00000 -0.00265 -0.00265 2.05961 A1 2.18712 0.00643 0.00000 0.03027 0.03028 2.21740 A2 1.87268 -0.00174 0.00000 -0.00819 -0.00820 1.86448 A3 1.87486 -0.00224 0.00000 -0.01056 -0.01056 1.86430 A4 1.88113 -0.00219 0.00000 -0.01031 -0.01032 1.87081 A5 1.86485 -0.00177 0.00000 -0.00834 -0.00834 1.85651 A6 1.72965 0.00025 0.00000 0.00115 0.00107 1.73072 A7 2.12604 0.00017 0.00000 0.00080 0.00079 2.12683 A8 2.08492 0.00072 0.00000 0.00339 0.00338 2.08830 A9 2.07155 -0.00097 0.00000 -0.00455 -0.00456 2.06699 A10 2.12840 -0.00007 0.00000 -0.00031 -0.00032 2.12808 A11 2.08410 0.00068 0.00000 0.00321 0.00320 2.08730 A12 2.06869 -0.00073 0.00000 -0.00346 -0.00347 2.06522 D1 0.32950 -0.00136 0.00000 -0.00640 -0.00641 0.32308 D2 -2.77216 0.00087 0.00000 0.00408 0.00406 -2.76810 D3 2.55957 -0.00066 0.00000 -0.00311 -0.00313 2.55645 D4 -0.54208 0.00156 0.00000 0.00736 0.00734 -0.53474 D5 -1.87800 -0.00203 0.00000 -0.00956 -0.00953 -1.88753 D6 1.30352 0.00020 0.00000 0.00092 0.00095 1.30447 D7 0.30847 -0.00119 0.00000 -0.00559 -0.00560 0.30287 D8 -2.76426 0.00086 0.00000 0.00406 0.00405 -2.76021 D9 -1.91815 -0.00210 0.00000 -0.00988 -0.00985 -1.92800 D10 1.29231 -0.00005 0.00000 -0.00023 -0.00020 1.29210 D11 2.52012 -0.00075 0.00000 -0.00351 -0.00353 2.51659 D12 -0.55261 0.00130 0.00000 0.00614 0.00612 -0.54649 Item Value Threshold Converged? Maximum Force 0.010625 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.080015 0.001800 NO RMS Displacement 0.030954 0.001200 NO Predicted change in Energy=-3.083980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:04:34 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 0.049704 0.086045 -0.001226 2 6 0 1.507344 -0.041509 0.054265 3 6 0 -0.726960 1.327956 -0.039924 4 1 0 -0.300113 -0.551112 -0.857710 5 1 0 -0.362370 -0.518857 0.851842 6 1 0 2.147850 0.787896 0.366870 7 1 0 1.980036 -0.969781 -0.266732 8 1 0 -0.272625 2.286287 -0.307473 9 1 0 -1.770606 1.320119 0.274122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464262 0.000000 3 C 1.465281 2.622293 0.000000 4 H 1.123347 2.087654 2.093292 0.000000 5 H 1.124026 2.088018 2.083001 1.710990 0.000000 6 H 2.242834 1.093564 2.953249 3.047141 2.871238 7 H 2.216177 1.090030 3.557930 2.392409 2.634654 8 H 2.244716 2.952588 1.093801 2.890390 3.036593 9 H 2.216368 3.556308 1.089901 2.635318 2.387200 6 7 8 9 6 H 0.000000 7 H 1.875911 0.000000 8 H 2.925511 3.959561 0.000000 9 H 3.955524 4.427582 1.875015 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000515 -0.416325 -0.000526 2 6 0 1.310467 0.237404 0.026481 3 6 0 -1.311192 0.236003 -0.031184 4 1 0 0.023432 -1.155699 -0.845931 5 1 0 -0.022684 -1.133942 0.864299 6 1 0 1.427275 1.284029 0.321125 7 1 0 2.194119 -0.312004 -0.298285 8 1 0 -1.428547 1.286175 -0.313615 9 1 0 -2.192337 -0.311050 0.303781 --------------------------------------------------------------------- Rotational constants (GHZ): 44.0827338 8.8779747 7.8186911 Leave Link 202 at Mon Mar 16 10:04:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2742977182 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 Mon Mar 16 10:04:36 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 Mon Mar 16 10:04:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:04:38 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.842945387773 Leave Link 401 at Mon Mar 16 10:04:40 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766794862396 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766794862396 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.31D-04 MaxDP=5.17D-03 OVMax= 6.31D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767005206217 Delta-E= -0.000210343821 Rises=F Damp=T DIIS: error= 9.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767005206217 IErMin= 2 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: -0.657D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.165D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.22D-03 DE=-2.10D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767207073195 Delta-E= -0.000201866978 Rises=F Damp=F DIIS: error= 6.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767207073195 IErMin= 3 ErrMin= 6.95D-04 ErrMax= 6.95D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03 Coeff-Com: -0.474D+00 0.894D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.470D+00 0.888D+00 0.582D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=1.21D-03 DE=-2.02D-04 OVMax= 1.38D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767232895710 Delta-E= -0.000025822515 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767232895710 IErMin= 4 ErrMin= 7.13D-05 ErrMax= 7.13D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D+00 0.434D+00 0.299D+00 0.498D+00 Coeff: -0.232D+00 0.434D+00 0.299D+00 0.498D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=7.49D-04 DE=-2.58D-05 OVMax= 2.34D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767229614644 Delta-E= 0.000003281066 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767232895710 IErMin= 4 ErrMin= 7.13D-05 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.51D-06 IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01 Coeff-Com: -0.507D-01 0.923D-01 0.838D-01 0.655D+00 0.220D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.774D+00 0.226D+00 Coeff: -0.208D-01 0.379D-01 0.344D-01 0.725D+00 0.224D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.74D-04 DE= 3.28D-06 OVMax= 1.49D-03 Cycle 6 Pass 0 IDiag 1: E= -117.767233302571 Delta-E= -0.000003687927 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767233302571 IErMin= 6 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.834D-02 0.756D-02 0.394D+00 0.541D-01 0.541D+00 Coeff: -0.525D-02 0.834D-02 0.756D-02 0.394D+00 0.541D-01 0.541D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=9.85D-05 DE=-3.69D-06 OVMax= 2.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767213904513 Delta-E= 0.000019398057 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767213904513 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=9.85D-05 DE= 1.94D-05 OVMax= 7.24D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767213910777 Delta-E= -0.000000006264 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767213910777 IErMin= 2 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D+00 0.840D+00 Coeff: 0.160D+00 0.840D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=7.83D-05 DE=-6.26D-09 OVMax= 2.52D-04 Cycle 9 Pass 1 IDiag 1: E= -117.767213884576 Delta-E= 0.000000026201 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767213910777 IErMin= 2 ErrMin= 4.68D-06 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01 0.840D+00 0.148D+00 Coeff: 0.116D-01 0.840D+00 0.148D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=5.85D-05 DE= 2.62D-08 OVMax= 1.89D-04 Cycle 10 Pass 1 IDiag 1: E= -117.767213916139 Delta-E= -0.000000031563 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767213916139 IErMin= 4 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.871D+00 0.154D+00-0.373D-01 Coeff: 0.119D-01 0.871D+00 0.154D+00-0.373D-01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.45D-06 DE=-3.16D-08 OVMax= 8.08D-06 Cycle 11 Pass 1 IDiag 1: E= -117.767213915688 Delta-E= 0.000000000451 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767213916139 IErMin= 5 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 5 BigCof= 14.27 CofMax= 10.00 Det=-2.10D-12 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 17.61 CofMax= 10.00 Det=-2.21D-12 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 17.58 CofMax= 10.00 Det=-2.31D-12 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 17.90 CofMax= 10.00 Det=-2.83D-12 Coeff-Com: -0.169D+02 0.179D+02 Coeff: -0.169D+02 0.179D+02 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=3.64D-05 DE= 4.51D-10 OVMax= 1.17D-04 Cycle 12 Pass 1 IDiag 1: E= -117.767213911035 Delta-E= 0.000000004653 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 6 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.767213916139 IErMin= 2 ErrMin= 3.40D-06 ErrMax= 4.80D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 3 BigCof= 18.21 CofMax= 10.00 Det=-2.81D-12 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.787D+00 0.213D+00 Coeff: 0.787D+00 0.213D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=9.66D-05 DE= 4.65D-09 OVMax= 3.17D-04 Cycle 13 Pass 1 IDiag 1: E= -117.767213926979 Delta-E= -0.000000015944 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767213926979 IErMin= 1 ErrMin= 3.40D-06 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 9.90D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D+00 0.144D+00-0.580D-01 Coeff: 0.915D+00 0.144D+00-0.580D-01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.91D-06 DE=-1.59D-08 OVMax= 9.27D-06 Cycle 14 Pass 1 IDiag 1: E= -117.767213925993 Delta-E= 0.000000000987 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 8 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.767213926979 IErMin= 1 ErrMin= 3.40D-06 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D+01-0.233D+00-0.967D+01 0.892D+01 Coeff: 0.198D+01-0.233D+00-0.967D+01 0.892D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=1.03D-04 DE= 9.87D-10 OVMax= 3.41D-04 Cycle 15 Pass 1 IDiag 1: E= -117.767213911046 Delta-E= 0.000000014947 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 9 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.767213926979 IErMin= 5 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D+00-0.456D-01-0.431D+01 0.399D+01 0.637D+00 Coeff: 0.734D+00-0.456D-01-0.431D+01 0.399D+01 0.637D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=7.19D-06 DE= 1.49D-08 OVMax= 2.35D-05 Cycle 16 Pass 1 IDiag 1: E= -117.767213910989 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 10 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -117.767213926979 IErMin= 6 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 8.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00-0.121D-01-0.126D+01 0.117D+01 0.204D+00 0.693D+00 Coeff: 0.209D+00-0.121D-01-0.126D+01 0.117D+01 0.204D+00 0.693D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=1.05D-07 DE= 5.67D-11 OVMax= 2.64D-07 SCF Done: E(UB+HF-LYP) = -117.767213911 A.U. after 16 cycles Convg = 0.5789D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.167001241976D+02 PE=-4.105072328018D+02 EE= 1.067655969749D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:05:03 2009, MaxMem= 157286400 cpu: 22.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:05:05 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 Mon Mar 16 10:05:06 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 Mon Mar 16 10:05:12 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.87185355D-03-3.63417344D-01 1.38292456D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003403958 0.005700861 -0.000389519 2 6 -0.009061201 0.000521185 0.005009920 3 6 0.004871340 -0.007550496 -0.004711734 4 1 0.000061060 0.000944874 0.001785753 5 1 0.000907645 0.000699484 -0.001542358 6 1 -0.000234293 0.000317874 -0.002664708 7 1 -0.000496055 0.000171243 -0.001303141 8 1 0.000415452 -0.000274686 0.002700274 9 1 0.000132093 -0.000530339 0.001115514 ------------------------------------------------------------------- Cartesian Forces: Max 0.009061201 RMS 0.003224589 Leave Link 716 at Mon Mar 16 10:05:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009930214 RMS 0.002638645 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02181532 RMS(Int)= 0.00002432 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76705 -0.00980 0.00000 -0.04932 -0.04932 2.71773 R2 2.76898 -0.00993 0.00000 -0.05000 -0.05000 2.71898 R3 2.12282 -0.00192 0.00000 -0.00965 -0.00965 2.11317 R4 2.12410 -0.00188 0.00000 -0.00947 -0.00947 2.11464 R5 2.06654 -0.00066 0.00000 -0.00331 -0.00331 2.06323 R6 2.05986 0.00002 0.00000 0.00011 0.00011 2.05997 R7 2.06698 -0.00073 0.00000 -0.00367 -0.00367 2.06332 R8 2.05961 0.00020 0.00000 0.00100 0.00100 2.06061 A1 2.21740 -0.00041 0.00000 -0.00205 -0.00205 2.21535 A2 1.86448 0.00028 0.00000 0.00141 0.00141 1.86589 A3 1.86430 0.00009 0.00000 0.00047 0.00047 1.86477 A4 1.87081 0.00015 0.00000 0.00075 0.00075 1.87157 A5 1.85651 0.00017 0.00000 0.00087 0.00087 1.85738 A6 1.73072 -0.00029 0.00000 -0.00144 -0.00144 1.72928 A7 2.12683 0.00039 0.00000 0.00198 0.00196 2.12879 A8 2.08830 -0.00092 0.00000 -0.00463 -0.00465 2.08365 A9 2.06699 0.00043 0.00000 0.00216 0.00214 2.06913 A10 2.12808 0.00024 0.00000 0.00118 0.00117 2.12924 A11 2.08730 -0.00096 0.00000 -0.00481 -0.00483 2.08247 A12 2.06522 0.00058 0.00000 0.00291 0.00289 2.06811 D1 0.32308 -0.00159 0.00000 -0.00802 -0.00802 0.31506 D2 -2.76810 0.00069 0.00000 0.00345 0.00345 -2.76465 D3 2.55645 -0.00142 0.00000 -0.00714 -0.00714 2.54931 D4 -0.53474 0.00086 0.00000 0.00434 0.00434 -0.53040 D5 -1.88753 -0.00159 0.00000 -0.00800 -0.00800 -1.89553 D6 1.30447 0.00069 0.00000 0.00347 0.00347 1.30794 D7 0.30287 -0.00147 0.00000 -0.00740 -0.00740 0.29547 D8 -2.76021 0.00068 0.00000 0.00342 0.00342 -2.75679 D9 -1.92800 -0.00170 0.00000 -0.00854 -0.00854 -1.93654 D10 1.29210 0.00045 0.00000 0.00228 0.00228 1.29439 D11 2.51659 -0.00150 0.00000 -0.00757 -0.00757 2.50902 D12 -0.54649 0.00065 0.00000 0.00325 0.00325 -0.54324 Item Value Threshold Converged? Maximum Force 0.009930 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.047698 0.001800 NO RMS Displacement 0.021819 0.001200 NO Predicted change in Energy=-3.463669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:05:14 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 0.053143 0.091927 -0.001304 2 6 0 1.484799 -0.031898 0.056461 3 6 0 -0.708106 1.312190 -0.042126 4 1 0 -0.294175 -0.543863 -0.853128 5 1 0 -0.358853 -0.509673 0.847541 6 1 0 2.124992 0.798151 0.361785 7 1 0 1.954795 -0.960855 -0.266707 8 1 0 -0.252638 2.269792 -0.302335 9 1 0 -1.751695 1.301275 0.273846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438161 0.000000 3 C 1.438822 2.573932 0.000000 4 H 1.118240 2.062573 2.067364 0.000000 5 H 1.119018 2.062311 2.057345 1.702242 0.000000 6 H 2.218817 1.091812 2.907547 3.021488 2.848833 7 H 2.189765 1.090090 3.508307 2.361280 2.607313 8 H 2.219733 2.906062 1.091861 2.867359 3.009804 9 H 2.189902 3.507064 1.090429 2.607483 2.355561 6 7 8 9 6 H 0.000000 7 H 1.875653 0.000000 8 H 2.874006 3.912942 0.000000 9 H 3.910189 4.375786 1.875415 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 -0.409439 -0.000620 2 6 0 1.286326 0.233717 0.028359 3 6 0 -1.286874 0.232665 -0.033007 4 1 0 0.024143 -1.146425 -0.841302 5 1 0 -0.024261 -1.124106 0.860105 6 1 0 1.402759 1.280647 0.315473 7 1 0 2.167742 -0.317924 -0.298891 8 1 0 -1.402750 1.282892 -0.308247 9 1 0 -2.166247 -0.316743 0.304469 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7892358 9.1850504 8.0742091 Leave Link 202 at Mon Mar 16 10:05:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1458368086 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 Mon Mar 16 10:05:16 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 Mon Mar 16 10:05:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:05:19 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849623764040 Leave Link 401 at Mon Mar 16 10:05:20 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.767041655371 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767041655371 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 7.54D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.81D-04 MaxDP=4.70D-03 OVMax= 5.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767193827808 Delta-E= -0.000152172437 Rises=F Damp=T DIIS: error= 6.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767193827808 IErMin= 2 ErrMin= 6.93D-04 ErrMax= 6.93D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 Coeff-Com: -0.589D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.159D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=2.71D-03 DE=-1.52D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767338701752 Delta-E= -0.000144873944 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767338701752 IErMin= 3 ErrMin= 5.48D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.436D+00 0.831D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.434D+00 0.827D+00 0.607D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=1.26D-03 DE=-1.45D-04 OVMax= 3.12D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767350223543 Delta-E= -0.000011521791 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767350223543 IErMin= 4 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: -0.354D+00 0.670D+00 0.504D+00 0.180D+00 Coeff-En: 0.000D+00 0.000D+00 0.220D+00 0.780D+00 Coeff: -0.353D+00 0.668D+00 0.503D+00 0.182D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.01D-03 DE=-1.15D-05 OVMax= 3.22D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767356348043 Delta-E= -0.000006124500 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767356348043 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.447D-01 0.820D-01 0.899D-01 0.248D+00 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.227D+00 0.773D+00 Coeff: -0.446D-01 0.819D-01 0.898D-01 0.248D+00 0.625D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.69D-04 DE=-6.12D-06 OVMax= 8.60D-04 Cycle 6 Pass 0 IDiag 1: E= -117.767357285639 Delta-E= -0.000000937596 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767357285639 IErMin= 6 ErrMin= 8.10D-06 ErrMax= 8.10D-06 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.800D-02 0.194D-01 0.104D+00 0.279D+00 0.595D+00 Coeff: -0.508D-02 0.800D-02 0.194D-01 0.104D+00 0.279D+00 0.595D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.33D-05 DE=-9.38D-07 OVMax= 2.81D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767331633521 Delta-E= 0.000025652118 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767331633521 IErMin= 1 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.33D-05 DE= 2.57D-05 OVMax= 2.82D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767331639772 Delta-E= -0.000000006251 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767331639772 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00 0.809D+00 Coeff: 0.191D+00 0.809D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.94D-05 DE=-6.25D-09 OVMax= 3.83D-05 Cycle 9 Pass 1 IDiag 1: E= -117.767331639064 Delta-E= 0.000000000708 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767331639772 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-01 0.560D+00 0.394D+00 Coeff: 0.463D-01 0.560D+00 0.394D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.93D-05 DE= 7.08D-10 OVMax= 8.70D-05 Cycle 10 Pass 1 IDiag 1: E= -117.767331636586 Delta-E= 0.000000002478 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.767331639772 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.360D+00 0.450D+00 0.204D+00 Coeff: -0.139D-01 0.360D+00 0.450D+00 0.204D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=1.92D-05 DE= 2.48D-09 OVMax= 5.74D-05 Cycle 11 Pass 1 IDiag 1: E= -117.767331640610 Delta-E= -0.000000004024 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767331640610 IErMin= 5 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.653D-01 0.976D-01 0.522D-01 0.789D+00 Coeff: -0.449D-02 0.653D-01 0.976D-01 0.522D-01 0.789D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=7.74D-07 DE=-4.02D-09 OVMax= 2.34D-06 Cycle 12 Pass 1 IDiag 1: E= -117.767331640612 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767331640612 IErMin= 6 ErrMin= 6.79D-08 ErrMax= 6.79D-08 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.178D-01 0.290D-01 0.167D-01 0.325D+00 0.613D+00 Coeff: -0.151D-02 0.178D-01 0.290D-01 0.167D-01 0.325D+00 0.613D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=8.27D-07 DE=-2.56D-12 OVMax= 2.73D-06 Cycle 13 Pass 1 IDiag 1: E= -117.767331640617 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.767331640617 IErMin= 6 ErrMin= 6.79D-08 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 7.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.126D-01 0.240D-01 0.153D-01 0.394D+00 0.134D+01 Coeff-Com: -0.780D+00 Coeff: -0.149D-02 0.126D-01 0.240D-01 0.153D-01 0.394D+00 0.134D+01 Coeff: -0.780D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=1.42D-06 DE=-4.43D-12 OVMax= 4.71D-06 Cycle 14 Pass 1 IDiag 1: E= -117.767331640611 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.767331640617 IErMin= 8 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 7.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03-0.100D-02 0.202D-02 0.290D-02 0.148D+00 0.825D+00 Coeff-Com: -0.756D+00 0.780D+00 Coeff: -0.359D-03-0.100D-02 0.202D-02 0.290D-02 0.148D+00 0.825D+00 Coeff: -0.756D+00 0.780D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=5.69D-07 DE= 5.97D-12 OVMax= 1.88D-06 Cycle 15 Pass 1 IDiag 1: E= -117.767331640610 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.74D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.767331640617 IErMin= 9 ErrMin= 3.74D-09 ErrMax= 3.74D-09 EMaxC= 1.00D-01 BMatC= 5.24D-15 BMatP= 2.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.158D-02-0.172D-02-0.416D-03 0.120D-01 0.145D+00 Coeff-Com: -0.172D+00 0.252D+00 0.767D+00 Coeff: 0.407D-04-0.158D-02-0.172D-02-0.416D-03 0.120D-01 0.145D+00 Coeff: -0.172D+00 0.252D+00 0.767D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.33D-09 MaxDP=2.72D-08 DE= 9.66D-13 OVMax= 8.99D-08 SCF Done: E(UB+HF-LYP) = -117.767331641 A.U. after 15 cycles Convg = 0.1329D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.168232368682D+02 PE=-4.123428424408D+02 EE= 1.076064371234D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:05:42 2009, MaxMem= 157286400 cpu: 20.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:05:43 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 Mon Mar 16 10:05:44 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 Mon Mar 16 10:05:50 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.79026994D-03-3.78330940D-01 1.39983141D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986903 -0.001722858 -0.000567033 2 6 0.007889921 -0.003875900 0.004365479 3 6 -0.007115941 0.005532258 -0.003795369 4 1 -0.001304733 -0.001584817 -0.000553983 5 1 -0.000665230 -0.001649097 0.000759674 6 1 0.000924021 0.000977406 -0.002216040 7 1 0.000615110 0.000446393 -0.000773984 8 1 0.000457496 0.001228465 0.002286992 9 1 0.000186259 0.000648149 0.000494264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889921 RMS 0.002854797 Leave Link 716 at Mon Mar 16 10:05:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009736654 RMS 0.002605714 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 2 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99962. Iteration 1 RMS(Cart)= 0.10403609 RMS(Int)= 0.00759591 Iteration 2 RMS(Cart)= 0.01050991 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71773 0.00965 0.09997 0.00000 0.09997 2.81770 R2 2.71898 0.00974 0.09878 0.00000 0.09878 2.81776 R3 2.11317 0.00173 -0.00607 0.00000 -0.00607 2.10710 R4 2.11464 0.00171 -0.00785 0.00000 -0.00785 2.10678 R5 2.06323 0.00067 0.00097 0.00000 0.00097 2.06420 R6 2.05997 0.00011 0.00477 0.00000 0.00477 2.06475 R7 2.06332 0.00072 0.00187 0.00000 0.00187 2.06519 R8 2.06061 -0.00004 0.00294 0.00000 0.00294 2.06356 A1 2.21535 0.00199 -0.18958 0.00000 -0.18958 2.02577 A2 1.86589 -0.00051 0.04217 0.00000 0.04217 1.90806 A3 1.86477 -0.00052 0.04270 0.00000 0.04270 1.90747 A4 1.87157 -0.00044 0.03611 0.00000 0.03611 1.90768 A5 1.85738 -0.00056 0.04982 0.00000 0.04982 1.90720 A6 1.72928 -0.00054 0.06403 0.00000 0.06403 1.79331 A7 2.12879 0.00022 -0.03773 0.00000 -0.03773 2.09105 A8 2.08365 0.00041 0.01299 0.00000 0.01299 2.09665 A9 2.06913 -0.00074 0.02259 0.00000 0.02259 2.09172 A10 2.12924 0.00017 -0.01966 0.00000 -0.01966 2.10958 A11 2.08247 0.00039 0.02034 0.00000 0.02034 2.10281 A12 2.06811 -0.00069 0.00140 0.00000 0.00140 2.06951 D1 0.31506 -0.00151 0.10060 0.00000 0.10060 0.41566 D2 -2.76465 0.00045 -0.05457 0.00000 -0.05457 -2.81922 D3 2.54931 -0.00087 0.03334 0.00000 0.03334 2.58265 D4 -0.53040 0.00109 -0.12183 0.00000 -0.12183 -0.65223 D5 -1.89553 -0.00189 0.14533 0.00000 0.14533 -1.75020 D6 1.30794 0.00007 -0.00984 0.00000 -0.00984 1.29811 D7 0.29547 -0.00136 0.08347 0.00000 0.08347 0.37894 D8 -2.75679 0.00045 -0.06099 0.00000 -0.06099 -2.81777 D9 -1.93654 -0.00198 0.14829 0.00000 0.14829 -1.78825 D10 1.29439 -0.00017 0.00384 0.00000 0.00384 1.29823 D11 2.50902 -0.00098 0.03591 0.00000 0.03591 2.54493 D12 -0.54324 0.00084 -0.10854 0.00000 -0.10854 -0.65178 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.222226 0.001800 NO RMS Displacement 0.107117 0.001200 NO Predicted change in Energy=-3.596198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:05:52 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 -0.007419 -0.010452 0.001110 2 6 0 1.483525 0.002734 0.014527 3 6 0 -0.674483 1.323108 -0.002529 4 1 0 -0.363304 -0.602966 -0.873852 5 1 0 -0.378283 -0.605086 0.868168 6 1 0 2.015360 0.873923 0.403573 7 1 0 2.042548 -0.888172 -0.281430 8 1 0 -0.142844 2.215084 -0.343201 9 1 0 -1.722838 1.418871 0.287668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491063 0.000000 3 C 1.491096 2.529955 0.000000 4 H 1.115027 2.137023 2.136772 0.000000 5 H 1.114863 2.136463 2.136300 1.742085 0.000000 6 H 2.244043 1.092325 2.757161 3.077508 2.851814 7 H 2.247795 1.092616 3.514228 2.494078 2.694835 8 H 2.256081 2.769032 1.092849 2.876039 3.078344 9 H 2.251165 3.515795 1.091986 2.699128 2.498241 6 7 8 9 6 H 0.000000 7 H 1.890753 0.000000 8 H 2.648439 3.796044 0.000000 9 H 3.779487 4.452466 1.878385 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001727 -0.515165 0.001696 2 6 0 1.264974 0.276885 0.013189 3 6 0 -1.264763 0.271548 -0.019625 4 1 0 0.014213 -1.217107 -0.864564 5 1 0 -0.008334 -1.205146 0.877335 6 1 0 1.259528 1.302323 0.389517 7 1 0 2.209535 -0.193027 -0.271059 8 1 0 -1.276696 1.305539 -0.373232 9 1 0 -2.209879 -0.192186 0.270442 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6508501 9.4537364 8.0308470 Leave Link 202 at Mon Mar 16 10:05:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0906100947 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 Mon Mar 16 10:05:55 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 Mon Mar 16 10:05:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:05:58 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.831045210667 Leave Link 401 at Mon Mar 16 10:05:59 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.750993121756 DIIS: error= 9.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.750993121756 IErMin= 1 ErrMin= 9.16D-03 ErrMax= 9.16D-03 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.80D-03 MaxDP=1.77D-02 OVMax= 4.18D-02 Cycle 2 Pass 0 IDiag 1: E= -117.755710017324 Delta-E= -0.004716895568 Rises=F Damp=T DIIS: error= 5.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.755710017324 IErMin= 2 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-02 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+01 0.201D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.04D-02 DE=-4.72D-03 OVMax= 2.76D-02 Cycle 3 Pass 0 IDiag 1: E= -117.760073377216 Delta-E= -0.004363359892 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.760073377216 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: -0.777D+00 0.147D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.747D+00 0.142D+01 0.332D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.31D-02 DE=-4.36D-03 OVMax= 7.16D-02 Cycle 4 Pass 0 IDiag 1: E= -117.758261089569 Delta-E= 0.001812287647 Rises=F Damp=F DIIS: error= 7.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.760073377216 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 7.62D-03 EMaxC= 1.00D-01 BMatC= 7.67D-03 BMatP= 2.54D-03 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.494D+00 0.917D+00 0.401D+00 0.177D+00 Coeff-En: 0.000D+00 0.000D+00 0.668D+00 0.332D+00 Coeff: -0.508D-01 0.942D-01 0.641D+00 0.316D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.68D-04 MaxDP=1.57D-02 DE= 1.81D-03 OVMax= 4.46D-02 Cycle 5 Pass 0 IDiag 1: E= -117.760802840981 Delta-E= -0.002541751412 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760802840981 IErMin= 5 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.929D-02 0.130D-01 0.356D+00 0.152D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.153D+00 0.000D+00 0.847D+00 Coeff: -0.919D-02 0.129D-01 0.354D+00 0.150D+00 0.493D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.43D-03 DE=-2.54D-03 OVMax= 3.68D-03 Cycle 6 Pass 0 IDiag 1: E= -117.760921137391 Delta-E= -0.000118296409 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760921137391 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 4.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.354D-01 0.472D-01 0.184D-01 0.948D-01 0.856D+00 Coeff: 0.185D-01-0.354D-01 0.472D-01 0.184D-01 0.948D-01 0.856D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.38D-05 DE=-1.18D-04 OVMax= 1.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.760980807926 Delta-E= -0.000059670535 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.760980807926 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.38D-05 DE=-5.97D-05 OVMax= 6.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.760980811772 Delta-E= -0.000000003846 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.760980811772 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.81D-06 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D+00 0.524D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.32D-05 DE=-3.85D-09 OVMax= 2.60D-04 Cycle 9 Pass 1 IDiag 1: E= -117.760980770712 Delta-E= 0.000000041059 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.760980811772 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.526D+00 0.161D+00 Coeff: 0.313D+00 0.526D+00 0.161D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=7.83D-05 DE= 4.11D-08 OVMax= 2.57D-04 Cycle 10 Pass 1 IDiag 1: E= -117.760980816276 Delta-E= -0.000000045564 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.760980816276 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.43D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.206D+00 0.208D+00 0.602D+00 Coeff: -0.163D-01 0.206D+00 0.208D+00 0.602D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=1.81D-05 DE=-4.56D-08 OVMax= 5.52D-05 Cycle 11 Pass 1 IDiag 1: E= -117.760980819919 Delta-E= -0.000000003643 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760980819919 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.452D-01 0.522D-01 0.165D+00 0.747D+00 Coeff: -0.941D-02 0.452D-01 0.522D-01 0.165D+00 0.747D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=1.79D-06 DE=-3.64D-09 OVMax= 5.95D-06 Cycle 12 Pass 1 IDiag 1: E= -117.760980819937 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760980819937 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.301D-01 0.350D-01 0.112D+00 0.540D+00 0.290D+00 Coeff: -0.642D-02 0.301D-01 0.350D-01 0.112D+00 0.540D+00 0.290D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=1.45D-06 DE=-1.89D-11 OVMax= 4.83D-06 Cycle 13 Pass 1 IDiag 1: E= -117.760980819960 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.760980819960 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-02 0.104D-01 0.132D-01 0.467D-01 0.400D+00 0.185D+01 Coeff-Com: -0.131D+01 Coeff: -0.321D-02 0.104D-01 0.132D-01 0.467D-01 0.400D+00 0.185D+01 Coeff: -0.131D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=3.77D-06 DE=-2.22D-11 OVMax= 1.26D-05 Cycle 14 Pass 1 IDiag 1: E= -117.760980819920 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 6.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.760980819960 IErMin= 8 ErrMin= 6.36D-08 ErrMax= 6.36D-08 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 5.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03-0.286D-02-0.263D-02-0.533D-02 0.784D-01 0.974D+00 Coeff-Com: -0.779D+00 0.737D+00 Coeff: -0.173D-03-0.286D-02-0.263D-02-0.533D-02 0.784D-01 0.974D+00 Coeff: -0.779D+00 0.737D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=6.36D-07 DE= 3.95D-11 OVMax= 2.01D-06 Cycle 15 Pass 1 IDiag 1: E= -117.760980819919 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.21D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.760980819960 IErMin= 9 ErrMin= 7.21D-09 ErrMax= 7.21D-09 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 5.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.158D-02-0.180D-02-0.509D-02-0.790D-02 0.151D+00 Coeff-Com: -0.135D+00 0.238D+00 0.762D+00 Coeff: 0.212D-03-0.158D-02-0.180D-02-0.509D-02-0.790D-02 0.151D+00 Coeff: -0.135D+00 0.238D+00 0.762D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.46D-09 MaxDP=3.39D-08 DE= 8.53D-13 OVMax= 7.04D-08 SCF Done: E(UB+HF-LYP) = -117.760980820 A.U. after 15 cycles Convg = 0.1458D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.166506097867D+02 PE=-4.101301737583D+02 EE= 1.066279730570D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:06:21 2009, MaxMem= 157286400 cpu: 20.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:06:22 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 Mon Mar 16 10:06:23 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 Mon Mar 16 10:06:28 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.62338901D-03-3.65748328D-01 1.33579441D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022825978 0.037013512 -0.001030973 2 6 -0.019285253 -0.016812067 0.009596891 3 6 -0.007033229 -0.022617152 -0.008784454 4 1 0.000133340 0.000303509 -0.000129913 5 1 0.000136847 0.000573121 0.000422504 6 1 0.000920080 -0.001192760 -0.001555492 7 1 0.000188217 0.003440473 -0.004050282 8 1 -0.000012390 -0.001075441 0.000993879 9 1 0.002126410 0.000366804 0.004537840 ------------------------------------------------------------------- Cartesian Forces: Max 0.037013512 RMS 0.011118777 Leave Link 716 at Mon Mar 16 10:06:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027314270 RMS 0.007575781 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02925825 RMS(Int)= 0.00035499 Iteration 2 RMS(Cart)= 0.00059739 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81770 -0.01827 0.00000 -0.03344 -0.03344 2.78426 R2 2.81776 -0.01865 0.00000 -0.03415 -0.03415 2.78362 R3 2.10710 -0.00010 0.00000 -0.00019 -0.00019 2.10691 R4 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10674 R5 2.06420 -0.00106 0.00000 -0.00193 -0.00193 2.06226 R6 2.06475 -0.00161 0.00000 -0.00295 -0.00295 2.06179 R7 2.06519 -0.00119 0.00000 -0.00219 -0.00219 2.06300 R8 2.06356 -0.00080 0.00000 -0.00147 -0.00147 2.06208 A1 2.02577 0.02731 0.00000 0.05000 0.05008 2.07586 A2 1.90806 -0.00713 0.00000 -0.01306 -0.01304 1.89502 A3 1.90747 -0.00940 0.00000 -0.01720 -0.01719 1.89028 A4 1.90768 -0.00931 0.00000 -0.01704 -0.01706 1.89062 A5 1.90720 -0.00757 0.00000 -0.01386 -0.01382 1.89338 A6 1.79331 0.00315 0.00000 0.00576 0.00552 1.79883 A7 2.09105 0.00157 0.00000 0.00287 0.00286 2.09391 A8 2.09665 0.00056 0.00000 0.00102 0.00101 2.09766 A9 2.09172 -0.00182 0.00000 -0.00333 -0.00334 2.08838 A10 2.10958 -0.00032 0.00000 -0.00059 -0.00060 2.10899 A11 2.10281 -0.00003 0.00000 -0.00006 -0.00007 2.10275 A12 2.06951 0.00051 0.00000 0.00094 0.00093 2.07044 D1 0.41566 -0.00047 0.00000 -0.00085 -0.00089 0.41477 D2 -2.81922 0.00313 0.00000 0.00573 0.00570 -2.81352 D3 2.58265 0.00173 0.00000 0.00317 0.00313 2.58577 D4 -0.65223 0.00533 0.00000 0.00976 0.00971 -0.64252 D5 -1.75020 -0.00310 0.00000 -0.00568 -0.00560 -1.75580 D6 1.29811 0.00050 0.00000 0.00091 0.00099 1.29910 D7 0.37894 0.00011 0.00000 0.00020 0.00017 0.37911 D8 -2.81777 0.00347 0.00000 0.00635 0.00632 -2.81145 D9 -1.78825 -0.00321 0.00000 -0.00587 -0.00579 -1.79404 D10 1.29823 0.00015 0.00000 0.00028 0.00036 1.29859 D11 2.54493 0.00180 0.00000 0.00329 0.00324 2.54817 D12 -0.65178 0.00516 0.00000 0.00944 0.00939 -0.64239 Item Value Threshold Converged? Maximum Force 0.027314 0.000450 NO RMS Force 0.007576 0.000300 NO Maximum Displacement 0.058219 0.001800 NO RMS Displacement 0.029089 0.001200 NO Predicted change in Energy=-3.944007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:06:31 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 0.008806 0.016833 0.001082 2 6 0 1.481875 -0.007074 0.018558 3 6 0 -0.682881 1.317341 -0.006441 4 1 0 -0.345637 -0.573781 -0.875623 5 1 0 -0.361324 -0.575306 0.870131 6 1 0 2.036468 0.848965 0.406583 7 1 0 2.019497 -0.908494 -0.279443 8 1 0 -0.172760 2.220498 -0.346845 9 1 0 -1.731783 1.388063 0.286031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473367 0.000000 3 C 1.473027 2.537887 0.000000 4 H 1.114928 2.111993 2.108448 0.000000 5 H 1.114841 2.108423 2.110423 1.745824 0.000000 6 H 2.228966 1.091302 2.790131 3.056580 2.827160 7 H 2.231099 1.091054 3.511655 2.461975 2.664741 8 H 2.238339 2.798824 1.091692 2.849120 3.055013 9 H 2.234081 3.513623 1.091208 2.668271 2.464578 6 7 8 9 6 H 0.000000 7 H 1.886686 0.000000 8 H 2.707295 3.821142 0.000000 9 H 3.808527 4.434640 1.877240 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001189 -0.486179 0.001510 2 6 0 1.269054 0.264287 0.012872 3 6 0 -1.268627 0.260110 -0.019174 4 1 0 0.010548 -1.186179 -0.866233 5 1 0 -0.006907 -1.173212 0.879456 6 1 0 1.292783 1.288885 0.387806 7 1 0 2.199644 -0.226449 -0.276234 8 1 0 -1.305412 1.292219 -0.372998 9 1 0 -2.200358 -0.224575 0.276957 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6778488 9.3963146 8.0798577 Leave Link 202 at Mon Mar 16 10:06:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4929042512 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 Mon Mar 16 10:06:34 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 Mon Mar 16 10:06:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:06:36 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.837176776558 Leave Link 401 at Mon Mar 16 10:06:38 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.763080497073 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763080497073 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.25D-04 MaxDP=4.40D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -117.763362901543 Delta-E= -0.000282404470 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763362901543 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.987D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.61D-03 DE=-2.82D-04 OVMax= 2.30D-03 Cycle 3 Pass 0 IDiag 1: E= -117.763655401056 Delta-E= -0.000292499514 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.763655401056 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.569D+00 0.106D+01 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.106D+01 0.512D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.81D-05 MaxDP=2.31D-03 DE=-2.92D-04 OVMax= 5.92D-03 Cycle 4 Pass 0 IDiag 1: E= -117.763649089118 Delta-E= 0.000006311938 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.763655401056 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 7.03D-04 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.479D+00 0.888D+00 0.458D+00 0.134D+00 Coeff-En: 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.131D+00 0.243D+00 0.539D+00 0.349D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.62D-03 DE= 6.31D-06 OVMax= 1.12D-02 Cycle 5 Pass 0 IDiag 1: E= -117.763617065136 Delta-E= 0.000032023982 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.763655401056 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.300D-01 0.525D-01 0.184D+00 0.494D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.769D-01 0.581D+00 0.342D+00 Coeff: -0.712D-02 0.124D-01 0.102D+00 0.560D+00 0.332D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=1.88D-03 DE= 3.20D-05 OVMax= 5.24D-03 Cycle 6 Pass 0 IDiag 1: E= -117.763670882884 Delta-E= -0.000053817747 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763670882884 IErMin= 6 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.512D-02-0.102D-01-0.279D-01 0.299D+00 0.646D-01 0.670D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.000D+00 0.791D+00 Coeff: 0.511D-02-0.102D-01-0.279D-01 0.299D+00 0.645D-01 0.670D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.83D-04 DE=-5.38D-05 OVMax= 1.44D-03 Cycle 7 Pass 0 IDiag 1: E= -117.763673456875 Delta-E= -0.000002573991 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763673456875 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff-Com: 0.614D+00 Coeff: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff: 0.614D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-2.57D-06 OVMax= 8.03D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.763727601400 Delta-E= -0.000054144525 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763727601400 IErMin= 1 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-5.41D-05 OVMax= 3.50D-05 Cycle 9 Pass 1 IDiag 1: E= -117.763727609891 Delta-E= -0.000000008490 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763727609891 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01 0.982D+00 Coeff: 0.179D-01 0.982D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.99D-05 DE=-8.49D-09 OVMax= 9.61D-05 Cycle 10 Pass 1 IDiag 1: E= -117.763727601679 Delta-E= 0.000000008212 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.763727609891 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.869D+00 0.143D+00 Coeff: -0.120D-01 0.869D+00 0.143D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.09D-05 DE= 8.21D-09 OVMax= 1.01D-04 Cycle 11 Pass 1 IDiag 1: E= -117.763727609835 Delta-E= -0.000000008156 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.763727609891 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.412D+00 0.147D+00 0.461D+00 Coeff: -0.200D-01 0.412D+00 0.147D+00 0.461D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=6.11D-06 DE=-8.16D-09 OVMax= 1.80D-05 Cycle 12 Pass 1 IDiag 1: E= -117.763727610231 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.763727610231 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-02 0.118D+00 0.525D-01 0.197D+00 0.641D+00 Coeff: -0.819D-02 0.118D+00 0.525D-01 0.197D+00 0.641D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=9.19D-07 DE=-3.95D-10 OVMax= 2.51D-06 Cycle 13 Pass 1 IDiag 1: E= -117.763727610236 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763727610236 IErMin= 6 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.280D-01 0.137D-01 0.552D-01 0.247D+00 0.658D+00 Coeff: -0.229D-02 0.280D-01 0.137D-01 0.552D-01 0.247D+00 0.658D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=1.29D-06 DE=-5.46D-12 OVMax= 4.32D-06 Cycle 14 Pass 1 IDiag 1: E= -117.763727610247 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763727610247 IErMin= 6 ErrMin= 1.14D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.113D-01 0.807D-02 0.386D-01 0.270D+00 0.141D+01 Coeff-Com: -0.734D+00 Coeff: -0.159D-02 0.113D-01 0.807D-02 0.386D-01 0.270D+00 0.141D+01 Coeff: -0.734D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.28D-06 DE=-1.04D-11 OVMax= 7.72D-06 Cycle 15 Pass 1 IDiag 1: E= -117.763727610233 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.763727610247 IErMin= 8 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 6.41D-14 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.470D-02-0.122D-02-0.247D-02 0.415D-01 0.408D+00 Coeff-Com: -0.300D+00 0.858D+00 Coeff: 0.121D-03-0.470D-02-0.122D-02-0.247D-02 0.415D-01 0.408D+00 Coeff: -0.300D+00 0.858D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.68D-07 DE= 1.36D-11 OVMax= 8.64D-07 Cycle 16 Pass 1 IDiag 1: E= -117.763727610233 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.50D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.763727610247 IErMin= 9 ErrMin= 3.50D-09 ErrMax= 3.50D-09 EMaxC= 1.00D-01 BMatC= 4.77D-15 BMatP= 6.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-04-0.220D-02-0.710D-03-0.215D-02 0.924D-02 0.118D+00 Coeff-Com: -0.101D+00 0.378D+00 0.601D+00 Coeff: 0.822D-04-0.220D-02-0.710D-03-0.215D-02 0.924D-02 0.118D+00 Coeff: -0.101D+00 0.378D+00 0.601D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.13D-10 MaxDP=1.28D-08 DE=-2.84D-14 OVMax= 2.85D-08 SCF Done: E(UB+HF-LYP) = -117.763727610 A.U. after 16 cycles Convg = 0.7133D-09 -V/T = 2.0090 S**2 = 0.0000 KE= 1.167131984951D+02 PE=-4.109764894527D+02 EE= 1.070066590963D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:07:00 2009, MaxMem= 157286400 cpu: 20.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:07:01 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 Mon Mar 16 10:07:03 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 Mon Mar 16 10:07:09 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.89660838D-03-3.68888375D-01 1.34786744D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016089049 0.025676825 -0.001038849 2 6 -0.011785325 -0.012012775 0.008949710 3 6 -0.006524776 -0.013834274 -0.007932166 4 1 -0.000924576 -0.001482858 0.000106339 5 1 -0.000882489 -0.001211624 0.000135840 6 1 0.001744543 -0.000138768 -0.002013943 7 1 0.000472677 0.002281224 -0.003465311 8 1 0.000248292 0.000429002 0.001570224 9 1 0.001562606 0.000293248 0.003688156 ------------------------------------------------------------------- Cartesian Forces: Max 0.025676825 RMS 0.007765401 Leave Link 716 at Mon Mar 16 10:07:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019150665 RMS 0.004875606 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02910035 RMS(Int)= 0.00036788 Iteration 2 RMS(Cart)= 0.00056932 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78426 -0.00936 0.00000 -0.02445 -0.02445 2.75981 R2 2.78362 -0.00935 0.00000 -0.02441 -0.02441 2.75921 R3 2.10691 0.00100 0.00000 0.00260 0.00260 2.10951 R4 2.10674 0.00104 0.00000 0.00272 0.00272 2.10946 R5 2.06226 0.00006 0.00000 0.00016 0.00016 2.06242 R6 2.06179 -0.00071 0.00000 -0.00184 -0.00184 2.05995 R7 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R8 2.06208 -0.00049 0.00000 -0.00129 -0.00129 2.06079 A1 2.07586 0.01915 0.00000 0.05000 0.05005 2.12591 A2 1.89502 -0.00492 0.00000 -0.01284 -0.01285 1.88217 A3 1.89028 -0.00619 0.00000 -0.01617 -0.01617 1.87410 A4 1.89062 -0.00607 0.00000 -0.01585 -0.01589 1.87473 A5 1.89338 -0.00526 0.00000 -0.01373 -0.01372 1.87966 A6 1.79883 0.00096 0.00000 0.00251 0.00227 1.80110 A7 2.09391 0.00218 0.00000 0.00570 0.00569 2.09960 A8 2.09766 -0.00006 0.00000 -0.00015 -0.00016 2.09749 A9 2.08838 -0.00185 0.00000 -0.00483 -0.00485 2.08353 A10 2.10899 0.00066 0.00000 0.00173 0.00172 2.11071 A11 2.10275 -0.00055 0.00000 -0.00145 -0.00146 2.10129 A12 2.07044 0.00003 0.00000 0.00007 0.00006 2.07051 D1 0.41477 -0.00116 0.00000 -0.00304 -0.00307 0.41170 D2 -2.81352 0.00240 0.00000 0.00627 0.00624 -2.80728 D3 2.58577 0.00104 0.00000 0.00271 0.00267 2.58845 D4 -0.64252 0.00460 0.00000 0.01202 0.01198 -0.63054 D5 -1.75580 -0.00326 0.00000 -0.00851 -0.00844 -1.76424 D6 1.29910 0.00030 0.00000 0.00079 0.00087 1.29996 D7 0.37911 -0.00061 0.00000 -0.00159 -0.00161 0.37750 D8 -2.81145 0.00270 0.00000 0.00705 0.00703 -2.80442 D9 -1.79404 -0.00332 0.00000 -0.00868 -0.00860 -1.80264 D10 1.29859 -0.00001 0.00000 -0.00003 0.00004 1.29863 D11 2.54817 0.00107 0.00000 0.00279 0.00273 2.55090 D12 -0.64239 0.00438 0.00000 0.01143 0.01137 -0.63102 Item Value Threshold Converged? Maximum Force 0.019151 0.000450 NO RMS Force 0.004876 0.000300 NO Maximum Displacement 0.062597 0.001800 NO RMS Displacement 0.028921 0.001200 NO Predicted change in Energy=-3.673753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:07:12 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 0.024327 0.042949 0.001012 2 6 0 1.483342 -0.017253 0.023398 3 6 0 -0.693299 1.314479 -0.011052 4 1 0 -0.328926 -0.548387 -0.877435 5 1 0 -0.347157 -0.548096 0.872074 6 1 0 2.063246 0.823213 0.408694 7 1 0 1.998803 -0.929519 -0.277178 8 1 0 -0.205885 2.230762 -0.349558 9 1 0 -1.742190 1.358898 0.284077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460429 0.000000 3 C 1.460110 2.551953 0.000000 4 H 1.116304 2.092347 2.086542 0.000000 5 H 1.116281 2.086330 2.090194 1.749604 0.000000 6 H 2.220858 1.091387 2.831266 3.042680 2.811628 7 H 2.218477 1.090080 3.514792 2.433904 2.640037 8 H 2.227650 2.836575 1.091666 2.831512 3.038815 9 H 2.220907 3.516504 1.090525 2.642757 2.434847 6 7 8 9 6 H 0.000000 7 H 1.883254 0.000000 8 H 2.775805 3.853993 0.000000 9 H 3.844974 4.421186 1.876666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000819 -0.458843 0.001269 2 6 0 1.276043 0.252860 0.012851 3 6 0 -1.275710 0.249667 -0.018950 4 1 0 0.007956 -1.159276 -0.867913 5 1 0 -0.005949 -1.145204 0.881579 6 1 0 1.331358 1.277547 0.384445 7 1 0 2.192088 -0.259280 -0.281851 8 1 0 -1.339615 1.280966 -0.371190 9 1 0 -2.192750 -0.256852 0.283906 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6093710 9.2985654 8.0857144 Leave Link 202 at Mon Mar 16 10:07:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7391224713 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 Mon Mar 16 10:07:15 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= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 10:07:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:07:17 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.841468620396 Leave Link 401 at Mon Mar 16 10:07:19 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.764656502852 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764656502852 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.12D-04 MaxDP=4.65D-03 OVMax= 9.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.764921758919 Delta-E= -0.000265256066 Rises=F Damp=T DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764921758919 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=2.73D-03 DE=-2.65D-04 OVMax= 2.55D-03 Cycle 3 Pass 0 IDiag 1: E= -117.765199790794 Delta-E= -0.000278031875 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.765199790794 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.608D+00 0.113D+01 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.113D+01 0.475D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.66D-03 DE=-2.78D-04 OVMax= 7.30D-03 Cycle 4 Pass 0 IDiag 1: E= -117.765178523305 Delta-E= 0.000021267489 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.765199790794 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 7.85D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.69D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.487D+00 0.902D+00 0.444D+00 0.140D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.128D+00 0.237D+00 0.613D+00 0.278D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.76D-03 DE= 2.13D-05 OVMax= 8.19D-03 Cycle 5 Pass 0 IDiag 1: E= -117.765201073169 Delta-E= -0.000022549864 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765201073169 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 4.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.311D-01 0.547D-01 0.264D+00 0.301D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.317D+00 0.519D+00 Coeff: -0.310D-01 0.545D-01 0.264D+00 0.301D+00 0.411D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.12D-03 DE=-2.25D-05 OVMax= 2.82D-03 Cycle 6 Pass 0 IDiag 1: E= -117.765213941016 Delta-E= -0.000012867847 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765213941016 IErMin= 6 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Coeff: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-1.29D-05 OVMax= 1.82D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.765249977134 Delta-E= -0.000036036118 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765249977134 IErMin= 1 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-3.60D-05 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.765249983279 Delta-E= -0.000000006146 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765249983279 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.44D-05 DE=-6.15D-09 OVMax= 7.03D-05 Cycle 9 Pass 1 IDiag 1: E= -117.765249979237 Delta-E= 0.000000004043 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.765249983279 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01 0.713D+00 0.234D+00 Coeff: 0.529D-01 0.713D+00 0.234D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.45D-05 DE= 4.04D-09 OVMax= 1.11D-04 Cycle 10 Pass 1 IDiag 1: E= -117.765249980665 Delta-E= -0.000000001428 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.765249983279 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Coeff: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.69D-05 DE=-1.43D-09 OVMax= 5.17D-05 Cycle 11 Pass 1 IDiag 1: E= -117.765249983960 Delta-E= -0.000000003295 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765249983960 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Coeff: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=4.55D-07 DE=-3.29D-09 OVMax= 1.17D-06 Cycle 12 Pass 1 IDiag 1: E= -117.765249983963 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765249983963 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-03 0.683D-02 0.685D-02 0.837D-02 0.114D+00 0.865D+00 Coeff: -0.982D-03 0.683D-02 0.685D-02 0.837D-02 0.114D+00 0.865D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=5.16D-07 DE=-2.73D-12 OVMax= 1.70D-06 Cycle 13 Pass 1 IDiag 1: E= -117.765249983964 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.765249983964 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 4.32D-13 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.770D-02 0.787D-02 0.968D-02 0.135D+00 0.105D+01 Coeff-Com: -0.207D+00 Coeff: -0.115D-02 0.770D-02 0.787D-02 0.968D-02 0.135D+00 0.105D+01 Coeff: -0.207D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.59D-07 DE=-1.45D-12 OVMax= 8.64D-07 Cycle 14 Pass 1 IDiag 1: E= -117.765249983963 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.765249983964 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 5.55D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04-0.417D-02-0.283D-02-0.146D-02 0.481D-01 0.735D+00 Coeff-Com: -0.174D+01 0.196D+01 Coeff: -0.384D-04-0.417D-02-0.283D-02-0.146D-02 0.481D-01 0.735D+00 Coeff: -0.174D+01 0.196D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=6.29D-07 DE= 9.95D-13 OVMax= 2.08D-06 Cycle 15 Pass 1 IDiag 1: E= -117.765249983963 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.10D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.765249983964 IErMin= 9 ErrMin= 4.10D-09 ErrMax= 4.10D-09 EMaxC= 1.00D-01 BMatC= 4.57D-15 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.528D-03 0.125D+00 Coeff-Com: -0.605D+00 0.711D+00 0.774D+00 Coeff: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.528D-03 0.125D+00 Coeff: -0.605D+00 0.711D+00 0.774D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=4.67D-08 DE= 6.25D-13 OVMax= 1.49D-07 SCF Done: E(UB+HF-LYP) = -117.765249984 A.U. after 15 cycles Convg = 0.2239D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167536990695D+02 PE=-4.114924277260D+02 EE= 1.072343562012D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:07:41 2009, MaxMem= 157286400 cpu: 20.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:07:42 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 Mon Mar 16 10:07:43 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 Mon Mar 16 10:07:49 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.63589866D-03-3.69286221D-01 1.36061806D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009841116 0.015400466 -0.001031895 2 6 -0.005384464 -0.007273715 0.008402452 3 6 -0.005124923 -0.006298791 -0.007290668 4 1 -0.001553605 -0.002549413 0.000858898 5 1 -0.001479944 -0.002286590 -0.000637363 6 1 0.001954302 0.000372443 -0.002655480 7 1 0.000442373 0.001372452 -0.002807515 8 1 0.000261388 0.001137063 0.002315443 9 1 0.001043757 0.000126086 0.002846128 ------------------------------------------------------------------- Cartesian Forces: Max 0.015400466 RMS 0.004948086 Leave Link 716 at Mon Mar 16 10:07:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010948963 RMS 0.002771860 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03055772 RMS(Int)= 0.00043752 Iteration 2 RMS(Cart)= 0.00058885 RMS(Int)= 0.00005641 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75981 -0.00271 0.00000 -0.01238 -0.01238 2.74743 R2 2.75921 -0.00249 0.00000 -0.01137 -0.01137 2.74784 R3 2.10951 0.00117 0.00000 0.00533 0.00533 2.11483 R4 2.10946 0.00121 0.00000 0.00551 0.00551 2.11497 R5 2.06242 0.00039 0.00000 0.00177 0.00177 2.06419 R6 2.05995 -0.00016 0.00000 -0.00075 -0.00075 2.05920 R7 2.06295 0.00035 0.00000 0.00161 0.00161 2.06456 R8 2.06079 -0.00023 0.00000 -0.00104 -0.00104 2.05975 A1 2.12591 0.01095 0.00000 0.05000 0.04998 2.17589 A2 1.88217 -0.00273 0.00000 -0.01246 -0.01253 1.86964 A3 1.87410 -0.00309 0.00000 -0.01413 -0.01416 1.85994 A4 1.87473 -0.00294 0.00000 -0.01345 -0.01353 1.86120 A5 1.87966 -0.00298 0.00000 -0.01362 -0.01366 1.86600 A6 1.80110 -0.00090 0.00000 -0.00410 -0.00434 1.79675 A7 2.09960 0.00245 0.00000 0.01120 0.01116 2.11075 A8 2.09749 -0.00060 0.00000 -0.00274 -0.00277 2.09472 A9 2.08353 -0.00162 0.00000 -0.00738 -0.00742 2.07611 A10 2.11071 0.00135 0.00000 0.00614 0.00611 2.11682 A11 2.10129 -0.00099 0.00000 -0.00452 -0.00455 2.09674 A12 2.07051 -0.00025 0.00000 -0.00112 -0.00115 2.06935 D1 0.41170 -0.00177 0.00000 -0.00809 -0.00810 0.40360 D2 -2.80728 0.00172 0.00000 0.00784 0.00783 -2.79945 D3 2.58845 0.00033 0.00000 0.00150 0.00146 2.58990 D4 -0.63054 0.00382 0.00000 0.01743 0.01739 -0.61314 D5 -1.76424 -0.00337 0.00000 -0.01539 -0.01534 -1.77958 D6 1.29996 0.00012 0.00000 0.00054 0.00060 1.30056 D7 0.37750 -0.00126 0.00000 -0.00575 -0.00575 0.37175 D8 -2.80442 0.00197 0.00000 0.00901 0.00901 -2.79541 D9 -1.80264 -0.00341 0.00000 -0.01557 -0.01552 -1.81816 D10 1.29863 -0.00018 0.00000 -0.00081 -0.00076 1.29787 D11 2.55090 0.00032 0.00000 0.00148 0.00143 2.55232 D12 -0.63102 0.00356 0.00000 0.01624 0.01619 -0.61483 Item Value Threshold Converged? Maximum Force 0.010949 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.073326 0.001800 NO RMS Displacement 0.030356 0.001200 NO Predicted change in Energy=-3.670841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:07:51 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 0.039188 0.068035 0.000815 2 6 0 1.489586 -0.028084 0.030170 3 6 0 -0.706867 1.316015 -0.017399 4 1 0 -0.312836 -0.528611 -0.878120 5 1 0 -0.337567 -0.523863 0.872772 6 1 0 2.099423 0.795497 0.408300 7 1 0 1.980979 -0.951828 -0.274191 8 1 0 -0.244687 2.248494 -0.349768 9 1 0 -1.754958 1.331390 0.281453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453875 0.000000 3 C 1.454092 2.575513 0.000000 4 H 1.119122 2.079481 2.073342 0.000000 5 H 1.119195 2.072260 2.077002 1.751073 0.000000 6 H 2.222568 1.092323 2.885727 3.037619 2.809869 7 H 2.210498 1.089681 3.526127 2.409446 2.621896 8 H 2.226633 2.887017 1.092519 2.827740 3.031369 9 H 2.212190 3.526808 1.089974 2.623724 2.408447 6 7 8 9 6 H 0.000000 7 H 1.879619 0.000000 8 H 2.860195 3.898893 0.000000 9 H 3.893523 4.413508 1.876283 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000601 -0.433319 0.000901 2 6 0 1.287580 0.242902 0.013665 3 6 0 -1.287720 0.240624 -0.019424 4 1 0 0.007322 -1.138088 -0.868404 5 1 0 -0.006419 -1.122701 0.882547 6 1 0 1.379269 1.268902 0.377106 7 1 0 2.187538 -0.292129 -0.288367 8 1 0 -1.382814 1.272477 -0.365595 9 1 0 -2.187663 -0.289703 0.291861 --------------------------------------------------------------------- Rotational constants (GHZ): 43.3692320 9.1416632 8.0295846 Leave Link 202 at Mon Mar 16 10:07:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7701290983 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 Mon Mar 16 10:07:54 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 Mon Mar 16 10:07:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:07:57 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.843837553920 Leave Link 401 at Mon Mar 16 10:07:59 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.765488227343 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765488227343 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.09D-04 MaxDP=5.12D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.765750884988 Delta-E= -0.000262657645 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765750884988 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.95D-03 DE=-2.63D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766028797995 Delta-E= -0.000277913007 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766028797995 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.692D+00 0.129D+01 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.690D+00 0.129D+01 0.403D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.63D-03 DE=-2.78D-04 OVMax= 7.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766006307480 Delta-E= 0.000022490515 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766028797995 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 3.74D-05 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.485D+00 0.899D+00 0.418D+00 0.167D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.135D+00 0.251D+00 0.602D+00 0.283D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=2.06D-03 DE= 2.25D-05 OVMax= 5.90D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766038306003 Delta-E= -0.000031998523 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766038306003 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.389D-01 0.701D-01 0.302D+00 0.191D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.114D+00 0.767D+00 Coeff: -0.388D-01 0.700D-01 0.301D+00 0.191D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.17D-04 DE=-3.20D-05 OVMax= 7.10D-04 Cycle 6 Pass 0 IDiag 1: E= -117.766040644320 Delta-E= -0.000002338317 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766040644320 IErMin= 6 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Coeff: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-2.34D-06 OVMax= 1.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.766049612186 Delta-E= -0.000008967867 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766049612186 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-8.97D-06 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.766049616666 Delta-E= -0.000000004479 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766049616666 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.876D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.06D-05 DE=-4.48D-09 OVMax= 9.06D-05 Cycle 9 Pass 1 IDiag 1: E= -117.766049609634 Delta-E= 0.000000007031 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766049616666 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 9.86D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01 0.780D+00 0.175D+00 Coeff: 0.444D-01 0.780D+00 0.175D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.15D-05 DE= 7.03D-09 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766049616298 Delta-E= -0.000000006663 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.766049616666 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Coeff: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=9.02D-06 DE=-6.66D-09 OVMax= 2.55D-05 Cycle 11 Pass 1 IDiag 1: E= -117.766049617180 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766049617180 IErMin= 5 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.712D+00 Coeff: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.712D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=4.13D-07 DE=-8.82D-10 OVMax= 1.15D-06 Cycle 12 Pass 1 IDiag 1: E= -117.766049617181 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766049617181 IErMin= 6 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.155D-01 0.845D-02 0.217D-01 0.237D+00 0.719D+00 Coeff: -0.130D-02 0.155D-01 0.845D-02 0.217D-01 0.237D+00 0.719D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=5.21D-07 DE=-1.53D-12 OVMax= 1.72D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766049617183 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.766049617183 IErMin= 6 ErrMin= 4.31D-08 ErrMax= 7.83D-08 EMaxC= 1.00D-01 BMatC= 5.29D-13 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.170D-01 0.940D-02 0.246D-01 0.290D+00 0.953D+00 Coeff-Com: -0.293D+00 Coeff: -0.148D-02 0.170D-01 0.940D-02 0.246D-01 0.290D+00 0.953D+00 Coeff: -0.293D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.75D-07 DE=-1.17D-12 OVMax= 1.25D-06 Cycle 14 Pass 1 IDiag 1: E= -117.766049617182 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.766049617183 IErMin= 6 ErrMin= 4.31D-08 ErrMax= 5.17D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03-0.611D-03-0.110D-04 0.303D-02 0.137D+00 0.738D+00 Coeff-Com: -0.138D+01 0.150D+01 Coeff: -0.326D-03-0.611D-03-0.110D-04 0.303D-02 0.137D+00 0.738D+00 Coeff: -0.138D+01 0.150D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=6.63D-07 DE= 9.95D-13 OVMax= 2.19D-06 Cycle 15 Pass 1 IDiag 1: E= -117.766049617181 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.86D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.766049617183 IErMin= 9 ErrMin= 3.86D-09 ErrMax= 3.86D-09 EMaxC= 1.00D-01 BMatC= 2.27D-15 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-04-0.181D-02-0.104D-02-0.176D-02-0.128D-02 0.735D-01 Coeff-Com: -0.271D+00 0.319D+00 0.884D+00 Coeff: 0.856D-04-0.181D-02-0.104D-02-0.176D-02-0.128D-02 0.735D-01 Coeff: -0.271D+00 0.319D+00 0.884D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.71D-09 MaxDP=3.72D-08 DE= 5.12D-13 OVMax= 1.19D-07 SCF Done: E(UB+HF-LYP) = -117.766049617 A.U. after 15 cycles Convg = 0.1706D-08 -V/T = 2.0086 S**2 = 0.0000 KE= 1.167635000622D+02 PE=-4.115538957812D+02 EE= 1.072542170035D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:08:20 2009, MaxMem= 157286400 cpu: 20.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:08:21 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 Mon Mar 16 10:08:23 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 Mon Mar 16 10:08:28 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.49779245D-03-3.66463064D-01 1.36882129D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004789897 0.007533671 -0.000960650 2 6 -0.001781874 -0.002851151 0.007749104 3 6 -0.002190276 -0.001766091 -0.006709312 4 1 -0.001654747 -0.002657184 0.002036242 5 1 -0.001491882 -0.002451230 -0.001809142 6 1 0.001374532 0.000578478 -0.003339964 7 1 0.000127075 0.000692407 -0.002104670 8 1 0.000261410 0.001020682 0.003119162 9 1 0.000565866 -0.000099581 0.002019230 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749104 RMS 0.003126409 Leave Link 716 at Mon Mar 16 10:08:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367855 RMS 0.001523522 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03543179 RMS(Int)= 0.00097755 Iteration 2 RMS(Cart)= 0.00101114 RMS(Int)= 0.00018409 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00018408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74743 -0.00013 0.00000 -0.00191 -0.00191 2.74551 R2 2.74784 -0.00001 0.00000 -0.00009 -0.00009 2.74775 R3 2.11483 0.00034 0.00000 0.00502 0.00502 2.11985 R4 2.11497 0.00039 0.00000 0.00578 0.00578 2.12075 R5 2.06419 0.00005 0.00000 0.00070 0.00070 2.06489 R6 2.05920 0.00006 0.00000 0.00087 0.00087 2.06006 R7 2.06456 0.00003 0.00000 0.00049 0.00049 2.06505 R8 2.05975 0.00001 0.00000 0.00012 0.00012 2.05987 A1 2.17589 0.00302 0.00000 0.04477 0.04447 2.22036 A2 1.86964 -0.00062 0.00000 -0.00922 -0.00957 1.86006 A3 1.85994 -0.00026 0.00000 -0.00384 -0.00400 1.85594 A4 1.86120 -0.00010 0.00000 -0.00148 -0.00177 1.85943 A5 1.86600 -0.00081 0.00000 -0.01197 -0.01218 1.85382 A6 1.79675 -0.00223 0.00000 -0.03312 -0.03329 1.76346 A7 2.11075 0.00204 0.00000 0.03034 0.02998 2.14074 A8 2.09472 -0.00092 0.00000 -0.01369 -0.01405 2.08067 A9 2.07611 -0.00095 0.00000 -0.01404 -0.01439 2.06172 A10 2.11682 0.00145 0.00000 0.02150 0.02120 2.13802 A11 2.09674 -0.00117 0.00000 -0.01741 -0.01771 2.07903 A12 2.06935 -0.00021 0.00000 -0.00309 -0.00339 2.06596 D1 0.40360 -0.00224 0.00000 -0.03319 -0.03315 0.37046 D2 -2.79945 0.00110 0.00000 0.01630 0.01635 -2.78310 D3 2.58990 -0.00043 0.00000 -0.00642 -0.00644 2.58346 D4 -0.61314 0.00290 0.00000 0.04308 0.04305 -0.57009 D5 -1.77958 -0.00333 0.00000 -0.04942 -0.04944 -1.82902 D6 1.30056 0.00000 0.00000 0.00007 0.00005 1.30061 D7 0.37175 -0.00180 0.00000 -0.02680 -0.02670 0.34505 D8 -2.79541 0.00129 0.00000 0.01917 0.01926 -2.77614 D9 -1.81816 -0.00337 0.00000 -0.05000 -0.05005 -1.86821 D10 1.29787 -0.00027 0.00000 -0.00404 -0.00409 1.29378 D11 2.55232 -0.00046 0.00000 -0.00690 -0.00695 2.54538 D12 -0.61483 0.00263 0.00000 0.03906 0.03901 -0.57582 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.099668 0.001800 NO RMS Displacement 0.035405 0.001200 NO Predicted change in Energy=-3.571054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:08:31 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 0.053204 0.092495 -0.000108 2 6 0 1.499688 -0.035655 0.045444 3 6 0 -0.720089 1.323458 -0.031589 4 1 0 -0.295645 -0.526030 -0.868506 5 1 0 -0.343996 -0.505163 0.862728 6 1 0 2.152165 0.768588 0.393938 7 1 0 1.961019 -0.972133 -0.268542 8 1 0 -0.288692 2.280220 -0.336004 9 1 0 -1.765393 1.301264 0.276672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452864 0.000000 3 C 1.454044 2.603946 0.000000 4 H 1.121777 2.073401 2.073931 0.000000 5 H 1.122252 2.070643 2.070049 1.732035 0.000000 6 H 2.240091 1.092694 2.956145 3.043283 2.841307 7 H 2.201191 1.090139 3.537545 2.377287 2.609776 8 H 2.239611 2.950776 1.092778 2.856334 3.032882 9 H 2.201143 3.535757 1.090036 2.609712 2.372132 6 7 8 9 6 H 0.000000 7 H 1.872305 0.000000 8 H 2.962368 3.955192 0.000000 9 H 3.955345 4.399061 1.874666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000273 -0.410665 -0.000054 2 6 0 1.301241 0.235804 0.019229 3 6 0 -1.302343 0.234979 -0.024143 4 1 0 0.014561 -1.132955 -0.858236 5 1 0 -0.015187 -1.115079 0.873451 6 1 0 1.442164 1.267371 0.350876 7 1 0 2.179593 -0.326602 -0.297947 8 1 0 -1.438025 1.271659 -0.342027 9 1 0 -2.178132 -0.325107 0.303694 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7049982 8.9655845 7.9233134 Leave Link 202 at Mon Mar 16 10:08:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6290675183 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 Mon Mar 16 10:08:33 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 Mon Mar 16 10:08:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:08:36 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.845173778703 Leave Link 401 at Mon Mar 16 10:08:37 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766072582543 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766072582543 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.08D-04 MaxDP=6.31D-03 OVMax= 1.05D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766441510154 Delta-E= -0.000368927611 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766441510154 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=3.56D-03 DE=-3.69D-04 OVMax= 6.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766805770552 Delta-E= -0.000364260398 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766805770552 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.837D+00 0.157D+01 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.832D+00 0.156D+01 0.271D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.65D-03 DE=-3.64D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: E= -117.766802496914 Delta-E= 0.000003273637 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766805770552 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: -0.493D+00 0.919D+00 0.331D+00 0.243D+00 Coeff-En: 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.490D+00 0.913D+00 0.332D+00 0.245D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.05D-05 MaxDP=2.00D-03 DE= 3.27D-06 OVMax= 6.02D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766847511749 Delta-E= -0.000045014835 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766847511749 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Coeff: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=6.87D-05 DE=-4.50D-05 OVMax= 1.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766826063444 Delta-E= 0.000021448305 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766826063444 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 8.34D-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= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=6.87D-05 DE= 2.14D-05 OVMax= 2.49D-04 Cycle 7 Pass 1 IDiag 1: E= -117.766826014856 Delta-E= 0.000000048589 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.766826063444 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D+00 0.225D+00 Coeff: 0.775D+00 0.225D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.17D-04 DE= 4.86D-08 OVMax= 3.78D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766826040821 Delta-E= -0.000000025966 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.766826063444 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00 0.366D+00 0.452D+00 Coeff: 0.183D+00 0.366D+00 0.452D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=5.17D-05 DE=-2.60D-08 OVMax= 1.64D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766826073919 Delta-E= -0.000000033098 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766826073919 IErMin= 4 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-02 0.157D+00 0.214D+00 0.622D+00 Coeff: 0.678D-02 0.157D+00 0.214D+00 0.622D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=4.14D-06 DE=-3.31D-08 OVMax= 5.00D-06 Cycle 10 Pass 1 IDiag 1: E= -117.766826074183 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766826074183 IErMin= 5 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.449D-01 0.590D-01 0.254D+00 0.649D+00 Coeff: -0.732D-02 0.449D-01 0.590D-01 0.254D+00 0.649D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=6.11D-07 DE=-2.64D-10 OVMax= 1.56D-06 Cycle 11 Pass 1 IDiag 1: E= -117.766826074197 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766826074197 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.811D-02 0.980D-02 0.474D-01 0.156D+00 0.781D+00 Coeff: -0.204D-02 0.811D-02 0.980D-02 0.474D-01 0.156D+00 0.781D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=1.65D-07 DE=-1.42D-11 OVMax= 4.50D-07 SCF Done: E(UB+HF-LYP) = -117.766826074 A.U. after 11 cycles Convg = 0.9080D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167507768877D+02 PE=-4.112545270455D+02 EE= 1.071078565653D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:08:53 2009, MaxMem= 157286400 cpu: 14.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:08:54 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 Mon Mar 16 10:08:55 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 Mon Mar 16 10:09:00 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45036546D-03-3.64220948D-01 1.35956776D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002147965 0.003869745 -0.000582472 2 6 -0.001075456 -0.001930844 0.005687275 3 6 -0.000457513 -0.001955148 -0.005088391 4 1 -0.001053737 -0.001150297 0.002169089 5 1 -0.000375443 -0.001250624 -0.001968031 6 1 -0.000407712 0.001498620 -0.003269468 7 1 -0.000031498 0.000326874 -0.001236151 8 1 0.001105401 0.000335640 0.003305777 9 1 0.000147993 0.000256034 0.000982373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687275 RMS 0.002176055 Leave Link 716 at Mon Mar 16 10:09:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711986 RMS 0.001230205 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03920544 RMS(Int)= 0.00064457 Iteration 2 RMS(Cart)= 0.00068620 RMS(Int)= 0.00016366 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74551 -0.00146 0.00000 -0.02695 -0.02695 2.71857 R2 2.74775 -0.00156 0.00000 -0.02877 -0.02877 2.71898 R3 2.11985 -0.00072 0.00000 -0.01322 -0.01322 2.10663 R4 2.12075 -0.00071 0.00000 -0.01317 -0.01317 2.10758 R5 2.06489 -0.00018 0.00000 -0.00337 -0.00337 2.06153 R6 2.06006 0.00006 0.00000 0.00113 0.00113 2.06119 R7 2.06505 -0.00019 0.00000 -0.00351 -0.00351 2.06155 R8 2.05987 0.00013 0.00000 0.00240 0.00240 2.06227 A1 2.22036 -0.00181 0.00000 -0.03341 -0.03324 2.18712 A2 1.86006 0.00068 0.00000 0.01247 0.01262 1.87268 A3 1.85594 0.00102 0.00000 0.01883 0.01892 1.87486 A4 1.85943 0.00117 0.00000 0.02159 0.02171 1.88113 A5 1.85382 0.00059 0.00000 0.01092 0.01103 1.86485 A6 1.76346 -0.00183 0.00000 -0.03376 -0.03381 1.72965 A7 2.14074 -0.00078 0.00000 -0.01432 -0.01470 2.12604 A8 2.08067 0.00025 0.00000 0.00463 0.00425 2.08492 A9 2.06172 0.00055 0.00000 0.01021 0.00984 2.07155 A10 2.13802 -0.00050 0.00000 -0.00929 -0.00962 2.12840 A11 2.07903 0.00029 0.00000 0.00540 0.00507 2.08410 A12 2.06596 0.00017 0.00000 0.00306 0.00273 2.06869 D1 0.37046 -0.00222 0.00000 -0.04094 -0.04096 0.32950 D2 -2.78310 0.00059 0.00000 0.01096 0.01093 -2.77216 D3 2.58346 -0.00129 0.00000 -0.02387 -0.02389 2.55958 D4 -0.57009 0.00152 0.00000 0.02803 0.02800 -0.54209 D5 -1.82902 -0.00266 0.00000 -0.04903 -0.04898 -1.87800 D6 1.30061 0.00016 0.00000 0.00287 0.00291 1.30352 D7 0.34505 -0.00198 0.00000 -0.03655 -0.03658 0.30847 D8 -2.77614 0.00065 0.00000 0.01193 0.01189 -2.76426 D9 -1.86821 -0.00271 0.00000 -0.05000 -0.04994 -1.91815 D10 1.29378 -0.00008 0.00000 -0.00152 -0.00147 1.29231 D11 2.54538 -0.00137 0.00000 -0.02525 -0.02526 2.52012 D12 -0.57582 0.00126 0.00000 0.02323 0.02321 -0.55261 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.106097 0.001800 NO RMS Displacement 0.039167 0.001200 NO Predicted change in Energy=-3.407940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:09:03 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 0.045575 0.079506 -0.001207 2 6 0 1.479466 -0.024270 0.051402 3 6 0 -0.698439 1.310504 -0.037219 4 1 0 -0.301567 -0.553070 -0.850956 5 1 0 -0.363940 -0.521079 0.844636 6 1 0 2.105290 0.811314 0.368001 7 1 0 1.962409 -0.948826 -0.267457 8 1 0 -0.232548 2.258870 -0.308625 9 1 0 -1.743986 1.314095 0.275457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438603 0.000000 3 C 1.438822 2.555924 0.000000 4 H 1.114780 2.065420 2.071856 0.000000 5 H 1.115283 2.067410 2.060160 1.697041 0.000000 6 H 2.216818 1.090913 2.876506 3.023303 2.845971 7 H 2.191485 1.090737 3.498241 2.371219 2.613736 8 H 2.218442 2.876341 1.090923 2.864593 3.012540 9 H 2.191639 3.497437 1.091306 2.614515 2.365662 6 7 8 9 6 H 0.000000 7 H 1.876783 0.000000 8 H 2.831735 3.887009 0.000000 9 H 3.883076 4.376406 1.875686 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000272 -0.422477 -0.000428 2 6 0 1.277503 0.238983 0.026582 3 6 0 -1.277763 0.237734 -0.031387 4 1 0 0.024746 -1.156347 -0.839219 5 1 0 -0.024810 -1.135289 0.856967 6 1 0 1.378109 1.283226 0.325791 7 1 0 2.168571 -0.301886 -0.294614 8 1 0 -1.379490 1.285428 -0.317922 9 1 0 -2.167199 -0.300573 0.300392 --------------------------------------------------------------------- Rotational constants (GHZ): 43.9046097 9.3003218 8.1324477 Leave Link 202 at Mon Mar 16 10:09:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2321780694 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 Mon Mar 16 10:09:06 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 Mon Mar 16 10:09:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:09:09 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849409055980 Leave Link 401 at Mon Mar 16 10:09:10 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766316596580 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766316596580 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.81D-04 MaxDP=5.21D-03 OVMax= 1.06D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766636086485 Delta-E= -0.000319489905 Rises=F Damp=T DIIS: error= 8.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766636086485 IErMin= 2 ErrMin= 8.72D-04 ErrMax= 8.72D-04 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.938D+00 0.194D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=2.93D-03 DE=-3.19D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766964107419 Delta-E= -0.000328020934 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766964107419 IErMin= 3 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: -0.581D+00 0.109D+01 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.108D+01 0.495D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.32D-03 DE=-3.28D-04 OVMax= 6.68D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766960260198 Delta-E= 0.000003847221 Rises=F Damp=F DIIS: error= 5.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766964107419 IErMin= 4 ErrMin= 5.52D-04 ErrMax= 5.52D-04 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 Coeff-Com: -0.483D+00 0.900D+00 0.438D+00 0.145D+00 Coeff-En: 0.000D+00 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.480D+00 0.895D+00 0.438D+00 0.147D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.88D-05 MaxDP=1.65D-03 DE= 3.85D-06 OVMax= 5.27D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766989251043 Delta-E= -0.000028990845 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766989251043 IErMin= 5 ErrMin= 4.62D-05 ErrMax= 4.62D-05 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 8.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.159D-01 0.309D-01 0.841D-01 0.879D+00 Coeff: -0.101D-01 0.159D-01 0.309D-01 0.841D-01 0.879D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=1.35D-04 DE=-2.90D-05 OVMax= 4.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766975569283 Delta-E= 0.000013681761 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766975569283 IErMin= 1 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=1.35D-04 DE= 1.37D-05 OVMax= 6.66D-05 Cycle 7 Pass 1 IDiag 1: E= -117.766975573013 Delta-E= -0.000000003731 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766975573013 IErMin= 2 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=7.16D-05 DE=-3.73D-09 OVMax= 2.04D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766975552739 Delta-E= 0.000000020274 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766975573013 IErMin= 2 ErrMin= 5.24D-06 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D+00 0.565D+00 0.196D+00 Coeff: 0.239D+00 0.565D+00 0.196D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=6.16D-05 DE= 2.03D-08 OVMax= 1.96D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766975576016 Delta-E= -0.000000023277 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766975576016 IErMin= 2 ErrMin= 5.24D-06 ErrMax= 5.50D-06 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02 0.258D+00 0.219D+00 0.519D+00 Coeff: 0.491D-02 0.258D+00 0.219D+00 0.519D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=2.87D-05 DE=-2.33D-08 OVMax= 8.65D-05 Cycle 10 Pass 1 IDiag 1: E= -117.766975579604 Delta-E= -0.000000003587 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766975579604 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 7.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-02 0.304D+00 0.259D+00 0.618D+00-0.186D+00 Coeff: 0.502D-02 0.304D+00 0.259D+00 0.618D+00-0.186D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=7.11D-06 DE=-3.59D-09 OVMax= 2.37D-05 Cycle 11 Pass 1 IDiag 1: E= -117.766975578847 Delta-E= 0.000000000756 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.766975579604 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 4.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.117D+00 0.110D+00 0.279D+00-0.292D+01 0.342D+01 Coeff: -0.107D-01 0.117D+00 0.110D+00 0.279D+00-0.292D+01 0.342D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.56D-05 DE= 7.56D-10 OVMax= 8.50D-05 Cycle 12 Pass 1 IDiag 1: E= -117.766975577636 Delta-E= 0.000000001211 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.766975579604 IErMin= 7 ErrMin= 9.77D-08 ErrMax= 9.77D-08 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02 0.387D-01 0.365D-01 0.954D-01-0.124D+01 0.147D+01 Coeff-Com: 0.610D+00 Coeff: -0.501D-02 0.387D-01 0.365D-01 0.954D-01-0.124D+01 0.147D+01 Coeff: 0.610D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=6.57D-07 DE= 1.21D-09 OVMax= 1.81D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766975577636 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.766975579604 IErMin= 8 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 3.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-03 0.121D-02 0.675D-03 0.410D-02-0.135D+00 0.163D+00 Coeff-Com: 0.238D+00 0.729D+00 Coeff: -0.570D-03 0.121D-02 0.675D-03 0.410D-02-0.135D+00 0.163D+00 Coeff: 0.238D+00 0.729D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=7.75D-08 DE= 2.84D-13 OVMax= 1.81D-07 SCF Done: E(UB+HF-LYP) = -117.766975578 A.U. after 13 cycles Convg = 0.3872D-08 -V/T = 2.0080 S**2 = 0.0000 KE= 1.168340285312D+02 PE=-4.125278025697D+02 EE= 1.076946203915D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:09:29 2009, MaxMem= 157286400 cpu: 17.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:09:30 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 Mon Mar 16 10:09:32 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 Mon Mar 16 10:09:37 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.97390133D-03-3.83204440D-01 1.38318523D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840603 0.002435596 -0.000607608 2 6 0.008026537 -0.007237623 0.004885807 3 6 -0.010621236 0.004463495 -0.004257520 4 1 -0.001692685 -0.002127456 -0.002237479 5 1 -0.001020635 -0.002311493 0.002494031 6 1 0.001195556 0.001243086 -0.001975548 7 1 0.000695258 0.001088094 -0.001130603 8 1 0.000734471 0.001538082 0.001991125 9 1 0.000842131 0.000908220 0.000837796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010621236 RMS 0.003575429 Leave Link 716 at Mon Mar 16 10:09:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010624616 RMS 0.003184284 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03088947 RMS(Int)= 0.00018449 Iteration 2 RMS(Cart)= 0.00022799 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71857 0.01030 0.00000 0.04849 0.04849 2.76706 R2 2.71898 0.01062 0.00000 0.05000 0.05000 2.76898 R3 2.10663 0.00344 0.00000 0.01619 0.01619 2.12282 R4 2.10758 0.00351 0.00000 0.01652 0.01652 2.12410 R5 2.06153 0.00106 0.00000 0.00501 0.00501 2.06654 R6 2.06119 -0.00028 0.00000 -0.00134 -0.00134 2.05986 R7 2.06155 0.00116 0.00000 0.00544 0.00544 2.06698 R8 2.06227 -0.00056 0.00000 -0.00265 -0.00265 2.05961 A1 2.18712 0.00643 0.00000 0.03027 0.03028 2.21740 A2 1.87268 -0.00174 0.00000 -0.00819 -0.00820 1.86448 A3 1.87486 -0.00224 0.00000 -0.01056 -0.01056 1.86430 A4 1.88113 -0.00219 0.00000 -0.01031 -0.01032 1.87081 A5 1.86485 -0.00177 0.00000 -0.00834 -0.00834 1.85651 A6 1.72965 0.00025 0.00000 0.00115 0.00107 1.73072 A7 2.12604 0.00017 0.00000 0.00080 0.00079 2.12683 A8 2.08492 0.00072 0.00000 0.00339 0.00338 2.08830 A9 2.07155 -0.00097 0.00000 -0.00455 -0.00456 2.06699 A10 2.12840 -0.00007 0.00000 -0.00031 -0.00032 2.12808 A11 2.08410 0.00068 0.00000 0.00321 0.00320 2.08730 A12 2.06869 -0.00073 0.00000 -0.00346 -0.00347 2.06522 D1 0.32950 -0.00136 0.00000 -0.00640 -0.00641 0.32308 D2 -2.77216 0.00087 0.00000 0.00408 0.00406 -2.76810 D3 2.55958 -0.00066 0.00000 -0.00311 -0.00313 2.55645 D4 -0.54209 0.00156 0.00000 0.00736 0.00735 -0.53474 D5 -1.87800 -0.00203 0.00000 -0.00956 -0.00953 -1.88753 D6 1.30352 0.00020 0.00000 0.00092 0.00095 1.30447 D7 0.30847 -0.00119 0.00000 -0.00559 -0.00560 0.30287 D8 -2.76426 0.00086 0.00000 0.00406 0.00405 -2.76021 D9 -1.91815 -0.00210 0.00000 -0.00988 -0.00985 -1.92800 D10 1.29231 -0.00005 0.00000 -0.00023 -0.00020 1.29210 D11 2.52012 -0.00075 0.00000 -0.00351 -0.00353 2.51659 D12 -0.55261 0.00130 0.00000 0.00614 0.00612 -0.54649 Item Value Threshold Converged? Maximum Force 0.010625 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.080016 0.001800 NO RMS Displacement 0.030955 0.001200 NO Predicted change in Energy=-3.123991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:09:40 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 0.049696 0.086051 -0.001248 2 6 0 1.507295 -0.041549 0.055243 3 6 0 -0.726889 1.327983 -0.040872 4 1 0 -0.299587 -0.551377 -0.857750 5 1 0 -0.362965 -0.518548 0.851751 6 1 0 2.147632 0.787932 0.367992 7 1 0 1.980156 -0.969949 -0.265133 8 1 0 -0.272336 2.286205 -0.308442 9 1 0 -1.770742 1.320296 0.272491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464263 0.000000 3 C 1.465281 2.622295 0.000000 4 H 1.123347 2.087654 2.093292 0.000000 5 H 1.124027 2.088019 2.083001 1.710990 0.000000 6 H 2.242836 1.093564 2.953252 3.047142 2.871239 7 H 2.216178 1.090030 3.557931 2.392409 2.634655 8 H 2.244716 2.952591 1.093801 2.890390 3.036594 9 H 2.216368 3.556310 1.089901 2.635318 2.387200 6 7 8 9 6 H 0.000000 7 H 1.875911 0.000000 8 H 2.925514 3.959563 0.000000 9 H 3.955526 4.427583 1.875015 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000515 -0.416325 -0.000526 2 6 0 1.310468 0.237404 0.026481 3 6 0 -1.311193 0.236003 -0.031184 4 1 0 0.023432 -1.155699 -0.845931 5 1 0 -0.022684 -1.133942 0.864299 6 1 0 1.427277 1.284029 0.321125 7 1 0 2.194120 -0.312005 -0.298286 8 1 0 -1.428548 1.286175 -0.313615 9 1 0 -2.192337 -0.311051 0.303781 --------------------------------------------------------------------- Rotational constants (GHZ): 44.0827472 8.8779623 7.8186821 Leave Link 202 at Mon Mar 16 10:09:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2742700935 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 Mon Mar 16 10:09:43 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 Mon Mar 16 10:09:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:09:46 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.842945159084 Leave Link 401 at Mon Mar 16 10:09:47 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766794815382 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766794815382 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.31D-04 MaxDP=5.17D-03 OVMax= 6.31D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767005168779 Delta-E= -0.000210353397 Rises=F Damp=T DIIS: error= 9.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767005168779 IErMin= 2 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: -0.657D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.165D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.22D-03 DE=-2.10D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767207046926 Delta-E= -0.000201878147 Rises=F Damp=F DIIS: error= 6.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767207046926 IErMin= 3 ErrMin= 6.95D-04 ErrMax= 6.95D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03 Coeff-Com: -0.474D+00 0.894D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.470D+00 0.888D+00 0.582D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=1.21D-03 DE=-2.02D-04 OVMax= 1.38D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767232888306 Delta-E= -0.000025841379 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767232888306 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D+00 0.427D+00 0.295D+00 0.506D+00 Coeff: -0.228D+00 0.427D+00 0.295D+00 0.506D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=7.43D-04 DE=-2.58D-05 OVMax= 2.32D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767229597928 Delta-E= 0.000003290377 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767232888306 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.45D-06 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 Coeff-Com: -0.507D-01 0.923D-01 0.838D-01 0.658D+00 0.216D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.778D+00 0.222D+00 Coeff: -0.208D-01 0.379D-01 0.344D-01 0.729D+00 0.220D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.70D-04 DE= 3.29D-06 OVMax= 1.48D-03 Cycle 6 Pass 0 IDiag 1: E= -117.767233274336 Delta-E= -0.000003676408 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767233274336 IErMin= 6 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.834D-02 0.754D-02 0.396D+00 0.511D-01 0.542D+00 Coeff: -0.524D-02 0.834D-02 0.754D-02 0.396D+00 0.511D-01 0.542D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=9.53D-05 DE=-3.68D-06 OVMax= 2.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767213876946 Delta-E= 0.000019397390 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767213876946 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=9.53D-05 DE= 1.94D-05 OVMax= 3.76D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767213882552 Delta-E= -0.000000005606 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767213882552 IErMin= 2 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D+00 0.843D+00 Coeff: 0.157D+00 0.843D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.76D-05 DE=-5.61D-09 OVMax= 1.83D-04 Cycle 9 Pass 1 IDiag 1: E= -117.767213853277 Delta-E= 0.000000029275 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767213882552 IErMin= 2 ErrMin= 3.29D-06 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02 0.846D+00 0.151D+00 Coeff: 0.242D-02 0.846D+00 0.151D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.91D-05 DE= 2.93D-08 OVMax= 1.58D-04 Cycle 10 Pass 1 IDiag 1: E= -117.767213883571 Delta-E= -0.000000030294 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767213883571 IErMin= 4 ErrMin= 3.52D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.268D+00 0.573D-01 0.685D+00 Coeff: -0.106D-01 0.268D+00 0.573D-01 0.685D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=1.15D-06 DE=-3.03D-08 OVMax= 2.66D-06 Cycle 11 Pass 1 IDiag 1: E= -117.767213883589 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767213883589 IErMin= 5 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.807D-01 0.187D-01 0.315D+00 0.590D+00 Coeff: -0.483D-02 0.807D-01 0.187D-01 0.315D+00 0.590D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=3.14D-07 DE=-1.81D-11 OVMax= 4.63D-07 Cycle 12 Pass 1 IDiag 1: E= -117.767213883591 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767213883591 IErMin= 6 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 6.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-03 0.286D-02 0.107D-02 0.402D-01 0.199D+00 0.757D+00 Coeff: -0.568D-03 0.286D-02 0.107D-02 0.402D-01 0.199D+00 0.757D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=2.49D-07 DE=-1.42D-12 OVMax= 8.12D-07 Cycle 13 Pass 1 IDiag 1: E= -117.767213883591 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.767213883591 IErMin= 6 ErrMin= 3.02D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-03 0.222D-02 0.838D-03 0.327D-01 0.165D+00 0.632D+00 Coeff-Com: 0.168D+00 Coeff: -0.462D-03 0.222D-02 0.838D-03 0.327D-01 0.165D+00 0.632D+00 Coeff: 0.168D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=9.91D-08 DE=-5.97D-13 OVMax= 3.27D-07 SCF Done: E(UB+HF-LYP) = -117.767213884 A.U. after 13 cycles Convg = 0.4746D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.167001205161D+02 PE=-4.105071731226D+02 EE= 1.067655686294D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:10:05 2009, MaxMem= 157286400 cpu: 16.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:10:06 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 Mon Mar 16 10:10:07 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 Mon Mar 16 10:10:13 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.87147525D-03-3.63416830D-01 1.38294842D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003404638 0.005700515 -0.000389129 2 6 -0.009064848 0.000523547 0.005003815 3 6 0.004874530 -0.007552388 -0.004706045 4 1 0.000059968 0.000945510 0.001785551 5 1 0.000908763 0.000699007 -0.001542116 6 1 -0.000232679 0.000316832 -0.002665043 7 1 -0.000495273 0.000170886 -0.001303497 8 1 0.000413627 -0.000273897 0.002700675 9 1 0.000131274 -0.000530010 0.001115788 ------------------------------------------------------------------- Cartesian Forces: Max 0.009064848 RMS 0.003224678 Leave Link 716 at Mon Mar 16 10:10:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009930589 RMS 0.002638774 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02181584 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76706 -0.00980 0.00000 -0.04932 -0.04932 2.71773 R2 2.76898 -0.00993 0.00000 -0.05000 -0.05000 2.71898 R3 2.12282 -0.00192 0.00000 -0.00965 -0.00965 2.11317 R4 2.12410 -0.00188 0.00000 -0.00947 -0.00947 2.11464 R5 2.06654 -0.00066 0.00000 -0.00331 -0.00331 2.06322 R6 2.05986 0.00002 0.00000 0.00011 0.00011 2.05997 R7 2.06698 -0.00073 0.00000 -0.00367 -0.00367 2.06332 R8 2.05961 0.00020 0.00000 0.00100 0.00100 2.06061 A1 2.21740 -0.00041 0.00000 -0.00205 -0.00205 2.21535 A2 1.86448 0.00028 0.00000 0.00141 0.00141 1.86589 A3 1.86430 0.00009 0.00000 0.00047 0.00047 1.86477 A4 1.87081 0.00015 0.00000 0.00075 0.00076 1.87157 A5 1.85651 0.00017 0.00000 0.00087 0.00087 1.85738 A6 1.73072 -0.00029 0.00000 -0.00144 -0.00144 1.72928 A7 2.12683 0.00039 0.00000 0.00198 0.00196 2.12879 A8 2.08830 -0.00092 0.00000 -0.00463 -0.00465 2.08365 A9 2.06699 0.00043 0.00000 0.00216 0.00215 2.06913 A10 2.12808 0.00024 0.00000 0.00118 0.00117 2.12924 A11 2.08730 -0.00096 0.00000 -0.00481 -0.00483 2.08247 A12 2.06522 0.00058 0.00000 0.00291 0.00289 2.06811 D1 0.32308 -0.00159 0.00000 -0.00802 -0.00802 0.31506 D2 -2.76810 0.00069 0.00000 0.00345 0.00345 -2.76465 D3 2.55645 -0.00142 0.00000 -0.00714 -0.00714 2.54931 D4 -0.53474 0.00086 0.00000 0.00434 0.00434 -0.53040 D5 -1.88753 -0.00159 0.00000 -0.00800 -0.00800 -1.89553 D6 1.30447 0.00069 0.00000 0.00347 0.00347 1.30794 D7 0.30287 -0.00147 0.00000 -0.00740 -0.00740 0.29547 D8 -2.76021 0.00068 0.00000 0.00342 0.00342 -2.75679 D9 -1.92800 -0.00170 0.00000 -0.00854 -0.00854 -1.93654 D10 1.29210 0.00045 0.00000 0.00228 0.00228 1.29439 D11 2.51659 -0.00150 0.00000 -0.00757 -0.00757 2.50902 D12 -0.54649 0.00065 0.00000 0.00325 0.00325 -0.54324 Item Value Threshold Converged? Maximum Force 0.009931 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.047698 0.001800 NO RMS Displacement 0.021819 0.001200 NO Predicted change in Energy=-3.464102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:10:16 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 0.053135 0.091932 -0.001326 2 6 0 1.484747 -0.031936 0.057421 3 6 0 -0.708034 1.312215 -0.043056 4 1 0 -0.293651 -0.544127 -0.853166 5 1 0 -0.359445 -0.509366 0.847449 6 1 0 2.124777 0.798187 0.362889 7 1 0 1.954915 -0.961022 -0.265127 8 1 0 -0.252353 2.269710 -0.303285 9 1 0 -1.751831 1.301451 0.272234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438162 0.000000 3 C 1.438822 2.573932 0.000000 4 H 1.118241 2.062573 2.067365 0.000000 5 H 1.119018 2.062311 2.057346 1.702242 0.000000 6 H 2.218817 1.091812 2.907547 3.021488 2.848833 7 H 2.189765 1.090090 3.508307 2.361280 2.607313 8 H 2.219734 2.906063 1.091861 2.867360 3.009804 9 H 2.189902 3.507065 1.090429 2.607484 2.355562 6 7 8 9 6 H 0.000000 7 H 1.875653 0.000000 8 H 2.874007 3.912942 0.000000 9 H 3.910189 4.375787 1.875415 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 -0.409439 -0.000620 2 6 0 1.286326 0.233718 0.028359 3 6 0 -1.286874 0.232665 -0.033007 4 1 0 0.024143 -1.146425 -0.841302 5 1 0 -0.024261 -1.124106 0.860105 6 1 0 1.402759 1.280647 0.315473 7 1 0 2.167743 -0.317924 -0.298891 8 1 0 -1.402750 1.282892 -0.308247 9 1 0 -2.166247 -0.316744 0.304469 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7892321 9.1850459 8.0742055 Leave Link 202 at Mon Mar 16 10:10:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1458258156 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 Mon Mar 16 10:10:19 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 Mon Mar 16 10:10:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:10:22 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849623705574 Leave Link 401 at Mon Mar 16 10:10:23 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.767041661909 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767041661909 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 7.54D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.81D-04 MaxDP=4.70D-03 OVMax= 5.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767193837267 Delta-E= -0.000152175358 Rises=F Damp=T DIIS: error= 6.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767193837267 IErMin= 2 ErrMin= 6.93D-04 ErrMax= 6.93D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 Coeff-Com: -0.589D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.159D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=2.71D-03 DE=-1.52D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767338717631 Delta-E= -0.000144880364 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767338717631 IErMin= 3 ErrMin= 5.48D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.436D+00 0.831D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.434D+00 0.827D+00 0.607D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.89D-05 MaxDP=1.26D-03 DE=-1.45D-04 OVMax= 3.12D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767350279833 Delta-E= -0.000011562202 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767350279833 IErMin= 4 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.354D+00 0.670D+00 0.504D+00 0.180D+00 Coeff-En: 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.353D+00 0.668D+00 0.503D+00 0.182D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.00D-03 DE=-1.16D-05 OVMax= 3.21D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767356355795 Delta-E= -0.000006075962 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767356355795 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.447D-01 0.820D-01 0.899D-01 0.249D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.446D-01 0.819D-01 0.898D-01 0.249D+00 0.624D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.74D-04 DE=-6.08D-06 OVMax= 8.76D-04 Cycle 6 Pass 0 IDiag 1: E= -117.767357298260 Delta-E= -0.000000942465 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767357298260 IErMin= 6 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.803D-02 0.194D-01 0.104D+00 0.279D+00 0.595D+00 Coeff: -0.510D-02 0.803D-02 0.194D-01 0.104D+00 0.279D+00 0.595D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.82D-05 DE=-9.42D-07 OVMax= 3.23D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767331646457 Delta-E= 0.000025651803 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767331646457 IErMin= 1 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.82D-05 DE= 2.57D-05 OVMax= 6.81D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767331654108 Delta-E= -0.000000007651 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767331654108 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D+00 0.803D+00 Coeff: 0.197D+00 0.803D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=4.77D-05 DE=-7.65D-09 OVMax= 1.32D-04 Cycle 9 Pass 1 IDiag 1: E= -117.767331658103 Delta-E= -0.000000003995 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767331658103 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-01 0.587D+00 0.335D+00 Coeff: 0.779D-01 0.587D+00 0.335D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=4.93D-05 DE=-4.00D-09 OVMax= 1.55D-04 Cycle 10 Pass 1 IDiag 1: E= -117.767331663491 Delta-E= -0.000000005388 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767331663491 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-01 0.497D+00 0.336D+00 0.112D+00 Coeff: 0.550D-01 0.497D+00 0.336D+00 0.112D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=2.28D-05 DE=-5.39D-09 OVMax= 7.30D-05 Cycle 11 Pass 1 IDiag 1: E= -117.767331669957 Delta-E= -0.000000006465 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767331669957 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 7.01D-06 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.686D+00 0.962D+00 0.120D+01-0.183D+01 Coeff: -0.210D-01 0.686D+00 0.962D+00 0.120D+01-0.183D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.00D-04 DE=-6.47D-09 OVMax= 3.30D-04 Cycle 12 Pass 1 IDiag 1: E= -117.767331653169 Delta-E= 0.000000016787 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.767331669957 IErMin= 6 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-02 0.148D+00 0.246D+00 0.336D+00-0.522D+00 0.801D+00 Coeff: -0.906D-02 0.148D+00 0.246D+00 0.336D+00-0.522D+00 0.801D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=4.28D-06 DE= 1.68D-08 OVMax= 1.39D-05 Cycle 13 Pass 1 IDiag 1: E= -117.767331653143 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.767331669957 IErMin= 7 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 8.12D-13 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.151D-01 0.327D-01 0.499D-01-0.781D-01 0.222D+00 Coeff-Com: 0.760D+00 Coeff: -0.174D-02 0.151D-01 0.327D-01 0.499D-01-0.781D-01 0.222D+00 Coeff: 0.760D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=1.34D-07 DE= 2.66D-11 OVMax= 3.54D-07 SCF Done: E(UB+HF-LYP) = -117.767331653 A.U. after 13 cycles Convg = 0.9726D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.168232348431D+02 PE=-4.123428215754D+02 EE= 1.076064292636D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:10:41 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 Mon Mar 16 10:10:42 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 Mon Mar 16 10:10:43 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 Mon Mar 16 10:10:49 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.79088026D-03-3.78330897D-01 1.39985056D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986686 -0.001722805 -0.000567144 2 6 0.007886578 -0.003874778 0.004371923 3 6 -0.007113021 0.005530927 -0.003801873 4 1 -0.001304415 -0.001584873 -0.000554235 5 1 -0.000665792 -0.001648772 0.000759753 6 1 0.000925599 0.000976731 -0.002215718 7 1 0.000615655 0.000446051 -0.000773749 8 1 0.000456071 0.001229231 0.002286878 9 1 0.000186012 0.000648288 0.000494166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886578 RMS 0.002854714 Leave Link 716 at Mon Mar 16 10:10:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009736206 RMS 0.002605634 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 2 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99962. Iteration 1 RMS(Cart)= 0.10403615 RMS(Int)= 0.00759592 Iteration 2 RMS(Cart)= 0.01050991 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71773 0.00965 0.09997 0.00000 0.09997 2.81770 R2 2.71898 0.00974 0.09878 0.00000 0.09878 2.81776 R3 2.11317 0.00173 -0.00607 0.00000 -0.00607 2.10710 R4 2.11464 0.00171 -0.00785 0.00000 -0.00785 2.10678 R5 2.06322 0.00067 0.00097 0.00000 0.00097 2.06420 R6 2.05997 0.00011 0.00477 0.00000 0.00477 2.06475 R7 2.06332 0.00072 0.00187 0.00000 0.00187 2.06519 R8 2.06061 -0.00004 0.00294 0.00000 0.00294 2.06356 A1 2.21535 0.00199 -0.18958 0.00000 -0.18958 2.02577 A2 1.86589 -0.00051 0.04217 0.00000 0.04217 1.90806 A3 1.86477 -0.00052 0.04270 0.00000 0.04270 1.90747 A4 1.87157 -0.00044 0.03611 0.00000 0.03611 1.90768 A5 1.85738 -0.00056 0.04982 0.00000 0.04982 1.90720 A6 1.72928 -0.00054 0.06403 0.00000 0.06403 1.79331 A7 2.12879 0.00022 -0.03773 0.00000 -0.03773 2.09105 A8 2.08365 0.00041 0.01299 0.00000 0.01299 2.09665 A9 2.06913 -0.00074 0.02259 0.00000 0.02259 2.09172 A10 2.12924 0.00017 -0.01967 0.00000 -0.01966 2.10958 A11 2.08247 0.00039 0.02034 0.00000 0.02034 2.10281 A12 2.06811 -0.00069 0.00140 0.00000 0.00140 2.06951 D1 0.31506 -0.00151 0.10060 0.00000 0.10060 0.41566 D2 -2.76465 0.00045 -0.05457 0.00000 -0.05457 -2.81922 D3 2.54931 -0.00087 0.03334 0.00000 0.03334 2.58265 D4 -0.53040 0.00109 -0.12183 0.00000 -0.12183 -0.65223 D5 -1.89553 -0.00189 0.14533 0.00000 0.14533 -1.75020 D6 1.30794 0.00007 -0.00983 0.00000 -0.00984 1.29811 D7 0.29547 -0.00136 0.08347 0.00000 0.08347 0.37894 D8 -2.75679 0.00045 -0.06099 0.00000 -0.06099 -2.81777 D9 -1.93654 -0.00198 0.14829 0.00000 0.14829 -1.78825 D10 1.29439 -0.00017 0.00384 0.00000 0.00384 1.29823 D11 2.50902 -0.00098 0.03591 0.00000 0.03591 2.54493 D12 -0.54324 0.00084 -0.10854 0.00000 -0.10854 -0.65178 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.222232 0.001800 NO RMS Displacement 0.107117 0.001200 NO Predicted change in Energy=-3.596200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:10:52 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 -0.007433 -0.010443 0.001082 2 6 0 1.483502 0.002682 0.015475 3 6 0 -0.674435 1.323144 -0.003441 4 1 0 -0.362769 -0.603234 -0.873915 5 1 0 -0.378893 -0.604771 0.868095 6 1 0 2.015120 0.873978 0.404579 7 1 0 2.042680 -0.888347 -0.279817 8 1 0 -0.142534 2.214984 -0.344061 9 1 0 -1.722977 1.419051 0.286036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491063 0.000000 3 C 1.491096 2.529955 0.000000 4 H 1.115027 2.137023 2.136772 0.000000 5 H 1.114863 2.136463 2.136300 1.742085 0.000000 6 H 2.244043 1.092325 2.757161 3.077508 2.851814 7 H 2.247795 1.092616 3.514228 2.494078 2.694835 8 H 2.256081 2.769032 1.092849 2.876039 3.078344 9 H 2.251165 3.515795 1.091986 2.699128 2.498241 6 7 8 9 6 H 0.000000 7 H 1.890753 0.000000 8 H 2.648439 3.796044 0.000000 9 H 3.779487 4.452466 1.878385 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001727 -0.515165 0.001696 2 6 0 1.264974 0.276885 0.013189 3 6 0 -1.264763 0.271548 -0.019625 4 1 0 0.014213 -1.217107 -0.864564 5 1 0 -0.008334 -1.205146 0.877335 6 1 0 1.259528 1.302323 0.389517 7 1 0 2.209535 -0.193027 -0.271059 8 1 0 -1.276696 1.305539 -0.373232 9 1 0 -2.209879 -0.192186 0.270442 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6508501 9.4537363 8.0308470 Leave Link 202 at Mon Mar 16 10:10:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0906100927 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 Mon Mar 16 10:10:55 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 Mon Mar 16 10:10:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:10:57 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.831045210684 Leave Link 401 at Mon Mar 16 10:10:59 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.750993138162 DIIS: error= 9.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.750993138162 IErMin= 1 ErrMin= 9.16D-03 ErrMax= 9.16D-03 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.80D-03 MaxDP=1.77D-02 OVMax= 4.18D-02 Cycle 2 Pass 0 IDiag 1: E= -117.755710025926 Delta-E= -0.004716887764 Rises=F Damp=T DIIS: error= 5.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.755710025926 IErMin= 2 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-02 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+01 0.201D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.04D-02 DE=-4.72D-03 OVMax= 2.76D-02 Cycle 3 Pass 0 IDiag 1: E= -117.760073411905 Delta-E= -0.004363385980 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.760073411905 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: -0.777D+00 0.147D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.747D+00 0.142D+01 0.332D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.31D-02 DE=-4.36D-03 OVMax= 7.15D-02 Cycle 4 Pass 0 IDiag 1: E= -117.758261177752 Delta-E= 0.001812234153 Rises=F Damp=F DIIS: error= 7.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.760073411905 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 7.62D-03 EMaxC= 1.00D-01 BMatC= 7.67D-03 BMatP= 2.54D-03 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.494D+00 0.917D+00 0.401D+00 0.177D+00 Coeff-En: 0.000D+00 0.000D+00 0.668D+00 0.332D+00 Coeff: -0.508D-01 0.942D-01 0.641D+00 0.316D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.68D-04 MaxDP=1.57D-02 DE= 1.81D-03 OVMax= 4.46D-02 Cycle 5 Pass 0 IDiag 1: E= -117.760802844444 Delta-E= -0.002541666691 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760802844444 IErMin= 5 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.929D-02 0.130D-01 0.356D+00 0.152D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.153D+00 0.000D+00 0.847D+00 Coeff: -0.919D-02 0.129D-01 0.354D+00 0.150D+00 0.493D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.43D-03 DE=-2.54D-03 OVMax= 3.68D-03 Cycle 6 Pass 0 IDiag 1: E= -117.760921137408 Delta-E= -0.000118292965 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760921137408 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 4.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.354D-01 0.472D-01 0.184D-01 0.948D-01 0.856D+00 Coeff: 0.185D-01-0.354D-01 0.472D-01 0.184D-01 0.948D-01 0.856D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.38D-05 DE=-1.18D-04 OVMax= 1.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.760980807944 Delta-E= -0.000059670536 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.760980807944 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.38D-05 DE=-5.97D-05 OVMax= 6.68D-05 Cycle 8 Pass 1 IDiag 1: E= -117.760980811792 Delta-E= -0.000000003848 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.760980811792 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.88D-06 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D+00 0.524D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.38D-05 DE=-3.85D-09 OVMax= 2.62D-04 Cycle 9 Pass 1 IDiag 1: E= -117.760980770761 Delta-E= 0.000000041030 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.760980811792 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.526D+00 0.161D+00 Coeff: 0.313D+00 0.526D+00 0.161D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=7.87D-05 DE= 4.10D-08 OVMax= 2.58D-04 Cycle 10 Pass 1 IDiag 1: E= -117.760980816304 Delta-E= -0.000000045543 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.760980816304 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.60D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.206D+00 0.208D+00 0.602D+00 Coeff: -0.162D-01 0.206D+00 0.208D+00 0.602D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=2.02D-05 DE=-4.55D-08 OVMax= 6.24D-05 Cycle 11 Pass 1 IDiag 1: E= -117.760980819992 Delta-E= -0.000000003688 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760980819992 IErMin= 5 ErrMin= 5.77D-07 ErrMax= 5.77D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-02 0.609D-01 0.672D-01 0.207D+00 0.675D+00 Coeff: -0.984D-02 0.609D-01 0.672D-01 0.207D+00 0.675D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=5.96D-06 DE=-3.69D-09 OVMax= 2.02D-05 Cycle 12 Pass 1 IDiag 1: E= -117.760980820200 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760980820200 IErMin= 5 ErrMin= 5.77D-07 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.722D-01 0.825D-01 0.258D+00 0.109D+01-0.491D+00 Coeff: -0.141D-01 0.722D-01 0.825D-01 0.258D+00 0.109D+01-0.491D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=8.28D-06 DE=-2.08D-10 OVMax= 2.79D-05 Cycle 13 Pass 1 IDiag 1: E= -117.760980819954 Delta-E= 0.000000000246 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -117.760980820200 IErMin= 7 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.109D-01 0.138D-01 0.488D-01 0.436D+00-0.446D+00 Coeff-Com: 0.940D+00 Coeff: -0.335D-02 0.109D-01 0.138D-01 0.488D-01 0.436D+00-0.446D+00 Coeff: 0.940D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.74D-06 DE= 2.46D-10 OVMax= 8.82D-06 Cycle 14 Pass 1 IDiag 1: E= -117.760980819938 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -117.760980820200 IErMin= 8 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 6.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03-0.286D-02-0.263D-02-0.534D-02 0.820D-01-0.147D+00 Coeff-Com: 0.403D+00 0.673D+00 Coeff: -0.173D-03-0.286D-02-0.263D-02-0.534D-02 0.820D-01-0.147D+00 Coeff: 0.403D+00 0.673D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.05D-09 MaxDP=2.05D-07 DE= 1.57D-11 OVMax= 5.46D-07 SCF Done: E(UB+HF-LYP) = -117.760980820 A.U. after 14 cycles Convg = 0.9054D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.166506094015D+02 PE=-4.101301768114D+02 EE= 1.066279764972D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:11:18 2009, MaxMem= 157286400 cpu: 18.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:11:19 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 Mon Mar 16 10:11:21 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 Mon Mar 16 10:11:26 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.62339695D-03-3.65748400D-01 1.33580535D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022828284 0.037012171 -0.001028332 2 6 -0.019292301 -0.016808018 0.009589827 3 6 -0.007028454 -0.022619785 -0.008781518 4 1 0.000133438 0.000303462 -0.000129921 5 1 0.000136600 0.000573262 0.000422393 6 1 0.000921048 -0.001193326 -0.001554491 7 1 0.000191028 0.003439116 -0.004051301 8 1 -0.000013094 -0.001075111 0.000994234 9 1 0.002123451 0.000368228 0.004539108 ------------------------------------------------------------------- Cartesian Forces: Max 0.037012171 RMS 0.011118779 Leave Link 716 at Mon Mar 16 10:11:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027314279 RMS 0.007575783 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02925826 RMS(Int)= 0.00035499 Iteration 2 RMS(Cart)= 0.00059739 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81770 -0.01827 0.00000 -0.03344 -0.03344 2.78426 R2 2.81776 -0.01865 0.00000 -0.03415 -0.03415 2.78362 R3 2.10710 -0.00010 0.00000 -0.00019 -0.00019 2.10691 R4 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10674 R5 2.06420 -0.00106 0.00000 -0.00193 -0.00193 2.06226 R6 2.06475 -0.00161 0.00000 -0.00295 -0.00295 2.06179 R7 2.06519 -0.00119 0.00000 -0.00219 -0.00219 2.06300 R8 2.06356 -0.00080 0.00000 -0.00147 -0.00147 2.06208 A1 2.02577 0.02731 0.00000 0.05000 0.05008 2.07586 A2 1.90806 -0.00713 0.00000 -0.01306 -0.01304 1.89502 A3 1.90747 -0.00940 0.00000 -0.01720 -0.01719 1.89028 A4 1.90768 -0.00931 0.00000 -0.01704 -0.01706 1.89062 A5 1.90720 -0.00757 0.00000 -0.01386 -0.01382 1.89338 A6 1.79331 0.00315 0.00000 0.00576 0.00552 1.79883 A7 2.09105 0.00157 0.00000 0.00287 0.00286 2.09391 A8 2.09665 0.00056 0.00000 0.00102 0.00101 2.09766 A9 2.09172 -0.00182 0.00000 -0.00333 -0.00334 2.08838 A10 2.10958 -0.00032 0.00000 -0.00059 -0.00059 2.10899 A11 2.10281 -0.00003 0.00000 -0.00006 -0.00007 2.10275 A12 2.06951 0.00051 0.00000 0.00094 0.00093 2.07044 D1 0.41566 -0.00047 0.00000 -0.00085 -0.00089 0.41477 D2 -2.81922 0.00313 0.00000 0.00573 0.00570 -2.81352 D3 2.58265 0.00173 0.00000 0.00317 0.00313 2.58577 D4 -0.65223 0.00533 0.00000 0.00976 0.00971 -0.64252 D5 -1.75020 -0.00310 0.00000 -0.00568 -0.00560 -1.75580 D6 1.29811 0.00050 0.00000 0.00091 0.00099 1.29910 D7 0.37894 0.00011 0.00000 0.00020 0.00017 0.37911 D8 -2.81777 0.00347 0.00000 0.00635 0.00632 -2.81145 D9 -1.78825 -0.00321 0.00000 -0.00587 -0.00579 -1.79404 D10 1.29823 0.00015 0.00000 0.00028 0.00036 1.29859 D11 2.54493 0.00180 0.00000 0.00329 0.00324 2.54817 D12 -0.65178 0.00516 0.00000 0.00944 0.00939 -0.64239 Item Value Threshold Converged? Maximum Force 0.027314 0.000450 NO RMS Force 0.007576 0.000300 NO Maximum Displacement 0.058219 0.001800 NO RMS Displacement 0.029089 0.001200 NO Predicted change in Energy=-3.943990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:11:29 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 0.008793 0.016841 0.001056 2 6 0 1.481850 -0.007125 0.019508 3 6 0 -0.682832 1.317377 -0.007356 4 1 0 -0.345099 -0.574050 -0.875684 5 1 0 -0.361934 -0.574991 0.870059 6 1 0 2.036225 0.849020 0.407612 7 1 0 2.019627 -0.908668 -0.277838 8 1 0 -0.172447 2.220398 -0.347727 9 1 0 -1.731922 1.388243 0.284402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473367 0.000000 3 C 1.473027 2.537887 0.000000 4 H 1.114928 2.111993 2.108448 0.000000 5 H 1.114841 2.108423 2.110423 1.745824 0.000000 6 H 2.228966 1.091302 2.790131 3.056580 2.827160 7 H 2.231099 1.091054 3.511655 2.461975 2.664741 8 H 2.238339 2.798824 1.091692 2.849120 3.055013 9 H 2.234081 3.513623 1.091208 2.668271 2.464578 6 7 8 9 6 H 0.000000 7 H 1.886685 0.000000 8 H 2.707295 3.821142 0.000000 9 H 3.808527 4.434640 1.877240 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001189 -0.486179 0.001510 2 6 0 1.269054 0.264287 0.012872 3 6 0 -1.268627 0.260110 -0.019174 4 1 0 0.010548 -1.186179 -0.866233 5 1 0 -0.006907 -1.173212 0.879456 6 1 0 1.292783 1.288885 0.387806 7 1 0 2.199644 -0.226449 -0.276234 8 1 0 -1.305412 1.292219 -0.372998 9 1 0 -2.200358 -0.224575 0.276957 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6778491 9.3963146 8.0798577 Leave Link 202 at Mon Mar 16 10:11:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4929044569 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 Mon Mar 16 10:11:31 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 Mon Mar 16 10:11:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:11:34 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.837176779163 Leave Link 401 at Mon Mar 16 10:11:36 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.763080497046 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763080497046 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.25D-04 MaxDP=4.40D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -117.763362901535 Delta-E= -0.000282404489 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763362901535 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.987D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.61D-03 DE=-2.82D-04 OVMax= 2.30D-03 Cycle 3 Pass 0 IDiag 1: E= -117.763655400124 Delta-E= -0.000292498588 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.763655400124 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.569D+00 0.106D+01 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.106D+01 0.512D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.82D-05 MaxDP=2.31D-03 DE=-2.92D-04 OVMax= 5.92D-03 Cycle 4 Pass 0 IDiag 1: E= -117.763649083571 Delta-E= 0.000006316553 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.763655400124 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 7.03D-04 EMaxC= 1.00D-01 BMatC= 7.05D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.479D+00 0.888D+00 0.458D+00 0.134D+00 Coeff-En: 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.131D+00 0.243D+00 0.539D+00 0.349D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.62D-03 DE= 6.32D-06 OVMax= 1.12D-02 Cycle 5 Pass 0 IDiag 1: E= -117.763617071251 Delta-E= 0.000032012320 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.763655400124 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.300D-01 0.525D-01 0.184D+00 0.494D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.769D-01 0.581D+00 0.342D+00 Coeff: -0.712D-02 0.124D-01 0.102D+00 0.560D+00 0.332D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=1.88D-03 DE= 3.20D-05 OVMax= 5.24D-03 Cycle 6 Pass 0 IDiag 1: E= -117.763670883906 Delta-E= -0.000053812655 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763670883906 IErMin= 6 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.512D-02-0.102D-01-0.279D-01 0.299D+00 0.647D-01 0.670D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.000D+00 0.791D+00 Coeff: 0.511D-02-0.102D-01-0.278D-01 0.299D+00 0.645D-01 0.670D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.83D-04 DE=-5.38D-05 OVMax= 1.44D-03 Cycle 7 Pass 0 IDiag 1: E= -117.763673456907 Delta-E= -0.000002573000 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763673456907 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff-Com: 0.614D+00 Coeff: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff: 0.614D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-2.57D-06 OVMax= 8.04D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.763727601436 Delta-E= -0.000054144529 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763727601436 IErMin= 1 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-5.41D-05 OVMax= 3.61D-05 Cycle 9 Pass 1 IDiag 1: E= -117.763727609931 Delta-E= -0.000000008495 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763727609931 IErMin= 2 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01 0.982D+00 Coeff: 0.180D-01 0.982D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.21D-05 DE=-8.50D-09 OVMax= 1.03D-04 Cycle 10 Pass 1 IDiag 1: E= -117.763727601747 Delta-E= 0.000000008183 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.763727609931 IErMin= 2 ErrMin= 1.89D-06 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.869D+00 0.143D+00 Coeff: -0.119D-01 0.869D+00 0.143D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.17D-05 DE= 8.18D-09 OVMax= 1.04D-04 Cycle 11 Pass 1 IDiag 1: E= -117.763727609921 Delta-E= -0.000000008173 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.763727609931 IErMin= 2 ErrMin= 1.89D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.416D+00 0.146D+00 0.457D+00 Coeff: -0.198D-01 0.416D+00 0.146D+00 0.457D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=9.53D-06 DE=-8.17D-09 OVMax= 2.96D-05 Cycle 12 Pass 1 IDiag 1: E= -117.763727610418 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.763727610418 IErMin= 5 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.255D+00 0.934D-01 0.305D+00 0.360D+00 Coeff: -0.131D-01 0.255D+00 0.934D-01 0.305D+00 0.360D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=4.89D-06 DE=-4.98D-10 OVMax= 1.62D-05 Cycle 13 Pass 1 IDiag 1: E= -117.763727610636 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763727610636 IErMin= 5 ErrMin= 8.16D-07 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 9.64D-11 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.214D+00 0.912D-01 0.335D+00 0.140D+01-0.103D+01 Coeff: -0.139D-01 0.214D+00 0.912D-01 0.335D+00 0.140D+01-0.103D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=1.17D-05 DE=-2.18D-10 OVMax= 3.96D-05 Cycle 14 Pass 1 IDiag 1: E= -117.763727610274 Delta-E= 0.000000000362 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -117.763727610636 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.119D-01 0.846D-02 0.405D-01 0.405D+00-0.392D+00 Coeff-Com: 0.928D+00 Coeff: -0.166D-02 0.119D-01 0.846D-02 0.405D-01 0.405D+00-0.392D+00 Coeff: 0.928D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=1.62D-06 DE= 3.62D-10 OVMax= 5.46D-06 Cycle 15 Pass 1 IDiag 1: E= -117.763727610269 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 8.06D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -117.763727610636 IErMin= 8 ErrMin= 8.06D-09 ErrMax= 8.06D-09 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.470D-02-0.123D-02-0.249D-02 0.571D-01-0.649D-01 Coeff-Com: 0.235D+00 0.781D+00 Coeff: 0.121D-03-0.470D-02-0.123D-02-0.249D-02 0.571D-01-0.649D-01 Coeff: 0.235D+00 0.781D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=3.48D-08 DE= 4.97D-12 OVMax= 8.08D-08 SCF Done: E(UB+HF-LYP) = -117.763727610 A.U. after 15 cycles Convg = 0.2423D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.167131987716D+02 PE=-4.109764892340D+02 EE= 1.070066583953D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:11:56 2009, MaxMem= 157286400 cpu: 18.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:11:57 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 Mon Mar 16 10:11:58 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 Mon Mar 16 10:12:04 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.89663294D-03-3.68888406D-01 1.34786684D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016090857 0.025675771 -0.001036857 2 6 -0.011791730 -0.012009266 0.008945973 3 6 -0.006520169 -0.013836634 -0.007931828 4 1 -0.000924714 -0.001482785 0.000106222 5 1 -0.000882635 -0.001211546 0.000135672 6 1 0.001745864 -0.000139510 -0.002012746 7 1 0.000475059 0.002280038 -0.003465762 8 1 0.000247282 0.000429521 0.001570241 9 1 0.001560185 0.000294412 0.003689085 ------------------------------------------------------------------- Cartesian Forces: Max 0.025675771 RMS 0.007765400 Leave Link 716 at Mon Mar 16 10:12:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019150664 RMS 0.004875605 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02910035 RMS(Int)= 0.00036788 Iteration 2 RMS(Cart)= 0.00056932 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78426 -0.00936 0.00000 -0.02445 -0.02445 2.75981 R2 2.78362 -0.00935 0.00000 -0.02441 -0.02441 2.75921 R3 2.10691 0.00100 0.00000 0.00260 0.00260 2.10951 R4 2.10674 0.00104 0.00000 0.00272 0.00272 2.10946 R5 2.06226 0.00006 0.00000 0.00016 0.00016 2.06242 R6 2.06179 -0.00071 0.00000 -0.00184 -0.00184 2.05995 R7 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R8 2.06208 -0.00049 0.00000 -0.00129 -0.00129 2.06079 A1 2.07586 0.01915 0.00000 0.05000 0.05005 2.12591 A2 1.89502 -0.00492 0.00000 -0.01284 -0.01285 1.88217 A3 1.89028 -0.00619 0.00000 -0.01617 -0.01617 1.87410 A4 1.89062 -0.00607 0.00000 -0.01585 -0.01589 1.87473 A5 1.89338 -0.00526 0.00000 -0.01373 -0.01372 1.87966 A6 1.79883 0.00096 0.00000 0.00251 0.00227 1.80110 A7 2.09391 0.00218 0.00000 0.00570 0.00569 2.09960 A8 2.09766 -0.00006 0.00000 -0.00015 -0.00016 2.09749 A9 2.08838 -0.00185 0.00000 -0.00483 -0.00485 2.08353 A10 2.10899 0.00066 0.00000 0.00173 0.00172 2.11071 A11 2.10275 -0.00055 0.00000 -0.00145 -0.00146 2.10129 A12 2.07044 0.00003 0.00000 0.00007 0.00006 2.07051 D1 0.41477 -0.00116 0.00000 -0.00304 -0.00307 0.41170 D2 -2.81352 0.00240 0.00000 0.00627 0.00624 -2.80728 D3 2.58577 0.00104 0.00000 0.00271 0.00267 2.58845 D4 -0.64252 0.00460 0.00000 0.01202 0.01198 -0.63054 D5 -1.75580 -0.00326 0.00000 -0.00851 -0.00844 -1.76424 D6 1.29910 0.00030 0.00000 0.00079 0.00087 1.29996 D7 0.37911 -0.00061 0.00000 -0.00159 -0.00161 0.37750 D8 -2.81145 0.00270 0.00000 0.00705 0.00703 -2.80442 D9 -1.79404 -0.00332 0.00000 -0.00868 -0.00860 -1.80264 D10 1.29859 -0.00001 0.00000 -0.00003 0.00004 1.29863 D11 2.54817 0.00107 0.00000 0.00279 0.00273 2.55090 D12 -0.64239 0.00438 0.00000 0.01143 0.01137 -0.63102 Item Value Threshold Converged? Maximum Force 0.019151 0.000450 NO RMS Force 0.004876 0.000300 NO Maximum Displacement 0.062592 0.001800 NO RMS Displacement 0.028921 0.001200 NO Predicted change in Energy=-3.673747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:12:06 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 0.024315 0.042956 0.000988 2 6 0 1.483313 -0.017302 0.024352 3 6 0 -0.693247 1.314513 -0.011973 4 1 0 -0.328386 -0.548658 -0.877494 5 1 0 -0.347767 -0.547781 0.872003 6 1 0 2.063000 0.823268 0.409749 7 1 0 1.998931 -0.929691 -0.275579 8 1 0 -0.205570 2.230662 -0.350465 9 1 0 -1.742329 1.359077 0.282452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460429 0.000000 3 C 1.460110 2.551953 0.000000 4 H 1.116304 2.092347 2.086542 0.000000 5 H 1.116281 2.086330 2.090194 1.749604 0.000000 6 H 2.220858 1.091387 2.831266 3.042680 2.811628 7 H 2.218477 1.090080 3.514792 2.433905 2.640037 8 H 2.227650 2.836575 1.091666 2.831512 3.038815 9 H 2.220907 3.516504 1.090525 2.642757 2.434847 6 7 8 9 6 H 0.000000 7 H 1.883254 0.000000 8 H 2.775805 3.853993 0.000000 9 H 3.844974 4.421186 1.876666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000819 -0.458843 0.001269 2 6 0 1.276043 0.252860 0.012851 3 6 0 -1.275710 0.249667 -0.018950 4 1 0 0.007956 -1.159276 -0.867913 5 1 0 -0.005949 -1.145204 0.881579 6 1 0 1.331358 1.277547 0.384445 7 1 0 2.192088 -0.259280 -0.281851 8 1 0 -1.339615 1.280966 -0.371190 9 1 0 -2.192750 -0.256852 0.283906 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6093705 9.2985652 8.0857143 Leave Link 202 at Mon Mar 16 10:12:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7391220332 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 Mon Mar 16 10:12:08 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 Mon Mar 16 10:12:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:12:11 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.841468616673 Leave Link 401 at Mon Mar 16 10:12:12 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.764656503062 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764656503062 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.12D-04 MaxDP=4.65D-03 OVMax= 9.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.764921758982 Delta-E= -0.000265255921 Rises=F Damp=T DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764921758982 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=2.73D-03 DE=-2.65D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.765199790372 Delta-E= -0.000278031390 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.765199790372 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.608D+00 0.113D+01 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.113D+01 0.475D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.66D-03 DE=-2.78D-04 OVMax= 7.30D-03 Cycle 4 Pass 0 IDiag 1: E= -117.765178519062 Delta-E= 0.000021271311 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.765199790372 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 7.86D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.69D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.487D+00 0.902D+00 0.444D+00 0.140D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.128D+00 0.237D+00 0.613D+00 0.278D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.76D-03 DE= 2.13D-05 OVMax= 8.19D-03 Cycle 5 Pass 0 IDiag 1: E= -117.765201075814 Delta-E= -0.000022556752 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765201075814 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 4.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.311D-01 0.547D-01 0.264D+00 0.301D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.317D+00 0.519D+00 Coeff: -0.310D-01 0.545D-01 0.264D+00 0.301D+00 0.411D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.12D-03 DE=-2.26D-05 OVMax= 2.82D-03 Cycle 6 Pass 0 IDiag 1: E= -117.765213940914 Delta-E= -0.000012865100 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765213940914 IErMin= 6 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Coeff: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-1.29D-05 OVMax= 1.82D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.765249977030 Delta-E= -0.000036036116 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765249977030 IErMin= 1 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-3.60D-05 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.765249983176 Delta-E= -0.000000006146 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765249983176 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.44D-05 DE=-6.15D-09 OVMax= 7.03D-05 Cycle 9 Pass 1 IDiag 1: E= -117.765249979133 Delta-E= 0.000000004043 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.765249983176 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01 0.713D+00 0.234D+00 Coeff: 0.529D-01 0.713D+00 0.234D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.45D-05 DE= 4.04D-09 OVMax= 1.11D-04 Cycle 10 Pass 1 IDiag 1: E= -117.765249980562 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.765249983176 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Coeff: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.70D-05 DE=-1.43D-09 OVMax= 5.18D-05 Cycle 11 Pass 1 IDiag 1: E= -117.765249983856 Delta-E= -0.000000003295 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765249983856 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Coeff: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=5.23D-07 DE=-3.29D-09 OVMax= 1.39D-06 Cycle 12 Pass 1 IDiag 1: E= -117.765249983859 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765249983859 IErMin= 6 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.100D-01 0.952D-02 0.110D-01 0.126D+00 0.845D+00 Coeff: -0.121D-02 0.100D-01 0.952D-02 0.110D-01 0.126D+00 0.845D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=6.71D-07 DE=-2.96D-12 OVMax= 2.23D-06 Cycle 13 Pass 1 IDiag 1: E= -117.765249983862 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.765249983862 IErMin= 6 ErrMin= 4.98D-08 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 7.47D-13 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.997D-02 0.100D-01 0.121D-01 0.159D+00 0.120D+01 Coeff-Com: -0.390D+00 Coeff: -0.141D-02 0.997D-02 0.100D-01 0.121D-01 0.159D+00 0.120D+01 Coeff: -0.390D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=6.29D-07 DE=-2.59D-12 OVMax= 2.11D-06 Cycle 14 Pass 1 IDiag 1: E= -117.765249983859 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.765249983862 IErMin= 6 ErrMin= 4.98D-08 ErrMax= 5.04D-08 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04-0.419D-02-0.284D-02-0.146D-02 0.484D-01 0.748D+00 Coeff-Com: -0.870D+00 0.108D+01 Coeff: -0.391D-04-0.419D-02-0.284D-02-0.146D-02 0.484D-01 0.748D+00 Coeff: -0.870D+00 0.108D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=5.78D-07 DE= 2.70D-12 OVMax= 1.89D-06 Cycle 15 Pass 1 IDiag 1: E= -117.765249983859 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.20D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.765249983862 IErMin= 9 ErrMin= 3.20D-09 ErrMax= 3.20D-09 EMaxC= 1.00D-01 BMatC= 4.19D-15 BMatP= 2.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.528D-03 0.127D+00 Coeff-Com: -0.260D+00 0.373D+00 0.765D+00 Coeff: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.528D-03 0.127D+00 Coeff: -0.260D+00 0.373D+00 0.765D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.74D-09 MaxDP=3.58D-08 DE= 3.69D-13 OVMax= 1.12D-07 SCF Done: E(UB+HF-LYP) = -117.765249984 A.U. after 15 cycles Convg = 0.1737D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167536989946D+02 PE=-4.114924267969D+02 EE= 1.072343557853D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:12:34 2009, MaxMem= 157286400 cpu: 20.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:12:35 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 Mon Mar 16 10:12:36 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 Mon Mar 16 10:12:42 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.63590057D-03-3.69286217D-01 1.36061820D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009842473 0.015399692 -0.001030573 2 6 -0.005390311 -0.007270670 0.008401341 3 6 -0.005120403 -0.006301006 -0.007291930 4 1 -0.001554281 -0.002549057 0.000858730 5 1 -0.001479625 -0.002286737 -0.000637573 6 1 0.001956061 0.000371467 -0.002654321 7 1 0.000444277 0.001371496 -0.002807681 8 1 0.000259915 0.001137823 0.002315235 9 1 0.001041893 0.000126991 0.002846771 ------------------------------------------------------------------- Cartesian Forces: Max 0.015399692 RMS 0.004948087 Leave Link 716 at Mon Mar 16 10:12:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010948963 RMS 0.002771861 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03055772 RMS(Int)= 0.00043752 Iteration 2 RMS(Cart)= 0.00058885 RMS(Int)= 0.00005641 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75981 -0.00271 0.00000 -0.01238 -0.01238 2.74743 R2 2.75921 -0.00249 0.00000 -0.01137 -0.01137 2.74784 R3 2.10951 0.00117 0.00000 0.00533 0.00533 2.11483 R4 2.10946 0.00121 0.00000 0.00551 0.00551 2.11497 R5 2.06242 0.00039 0.00000 0.00177 0.00177 2.06419 R6 2.05995 -0.00016 0.00000 -0.00075 -0.00075 2.05920 R7 2.06295 0.00035 0.00000 0.00161 0.00161 2.06456 R8 2.06079 -0.00023 0.00000 -0.00104 -0.00104 2.05975 A1 2.12591 0.01095 0.00000 0.05000 0.04998 2.17589 A2 1.88217 -0.00273 0.00000 -0.01246 -0.01253 1.86964 A3 1.87410 -0.00309 0.00000 -0.01413 -0.01416 1.85994 A4 1.87473 -0.00294 0.00000 -0.01345 -0.01353 1.86120 A5 1.87966 -0.00298 0.00000 -0.01362 -0.01366 1.86600 A6 1.80110 -0.00090 0.00000 -0.00410 -0.00434 1.79675 A7 2.09960 0.00245 0.00000 0.01120 0.01116 2.11075 A8 2.09749 -0.00060 0.00000 -0.00274 -0.00277 2.09472 A9 2.08353 -0.00162 0.00000 -0.00738 -0.00742 2.07611 A10 2.11071 0.00135 0.00000 0.00614 0.00611 2.11682 A11 2.10129 -0.00099 0.00000 -0.00452 -0.00455 2.09674 A12 2.07051 -0.00025 0.00000 -0.00112 -0.00115 2.06935 D1 0.41170 -0.00177 0.00000 -0.00809 -0.00810 0.40360 D2 -2.80728 0.00172 0.00000 0.00784 0.00783 -2.79945 D3 2.58845 0.00033 0.00000 0.00150 0.00146 2.58990 D4 -0.63054 0.00382 0.00000 0.01743 0.01739 -0.61314 D5 -1.76424 -0.00337 0.00000 -0.01539 -0.01534 -1.77958 D6 1.29996 0.00012 0.00000 0.00054 0.00060 1.30056 D7 0.37750 -0.00126 0.00000 -0.00575 -0.00575 0.37175 D8 -2.80442 0.00197 0.00000 0.00901 0.00901 -2.79541 D9 -1.80264 -0.00341 0.00000 -0.01557 -0.01552 -1.81816 D10 1.29863 -0.00018 0.00000 -0.00081 -0.00076 1.29787 D11 2.55090 0.00032 0.00000 0.00148 0.00143 2.55232 D12 -0.63102 0.00356 0.00000 0.01624 0.01619 -0.61483 Item Value Threshold Converged? Maximum Force 0.010949 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.073324 0.001800 NO RMS Displacement 0.030356 0.001200 NO Predicted change in Energy=-3.670844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:12:44 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 0.039178 0.068042 0.000792 2 6 0 1.489551 -0.028131 0.031132 3 6 0 -0.706810 1.316048 -0.018329 4 1 0 -0.312295 -0.528883 -0.878174 5 1 0 -0.338177 -0.523549 0.872699 6 1 0 2.099176 0.795550 0.409388 7 1 0 1.981105 -0.951998 -0.272597 8 1 0 -0.244371 2.248396 -0.350706 9 1 0 -1.755096 1.331569 0.279829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453875 0.000000 3 C 1.454092 2.575513 0.000000 4 H 1.119122 2.079481 2.073342 0.000000 5 H 1.119195 2.072260 2.077002 1.751073 0.000000 6 H 2.222568 1.092323 2.885727 3.037619 2.809869 7 H 2.210498 1.089681 3.526127 2.409446 2.621896 8 H 2.226633 2.887017 1.092519 2.827740 3.031369 9 H 2.212190 3.526808 1.089974 2.623724 2.408447 6 7 8 9 6 H 0.000000 7 H 1.879619 0.000000 8 H 2.860195 3.898893 0.000000 9 H 3.893523 4.413508 1.876283 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000601 -0.433319 0.000901 2 6 0 1.287580 0.242902 0.013665 3 6 0 -1.287720 0.240624 -0.019424 4 1 0 0.007322 -1.138088 -0.868404 5 1 0 -0.006419 -1.122701 0.882547 6 1 0 1.379269 1.268902 0.377106 7 1 0 2.187538 -0.292129 -0.288367 8 1 0 -1.382814 1.272477 -0.365595 9 1 0 -2.187663 -0.289703 0.291861 --------------------------------------------------------------------- Rotational constants (GHZ): 43.3692323 9.1416633 8.0295847 Leave Link 202 at Mon Mar 16 10:12:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7701294281 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 Mon Mar 16 10:12:47 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 Mon Mar 16 10:12:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:12:49 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.843837556854 Leave Link 401 at Mon Mar 16 10:12:51 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.765488227220 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765488227220 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.09D-04 MaxDP=5.12D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.765750884927 Delta-E= -0.000262657707 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765750884927 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.95D-03 DE=-2.63D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766028798069 Delta-E= -0.000277913142 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766028798069 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.692D+00 0.129D+01 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.690D+00 0.129D+01 0.403D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.63D-03 DE=-2.78D-04 OVMax= 7.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766006307616 Delta-E= 0.000022490453 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766028798069 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 3.74D-05 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.485D+00 0.899D+00 0.418D+00 0.167D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.135D+00 0.251D+00 0.602D+00 0.283D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=2.06D-03 DE= 2.25D-05 OVMax= 5.90D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766038305988 Delta-E= -0.000031998372 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766038305988 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.389D-01 0.701D-01 0.302D+00 0.191D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.114D+00 0.767D+00 Coeff: -0.388D-01 0.700D-01 0.301D+00 0.191D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.17D-04 DE=-3.20D-05 OVMax= 7.10D-04 Cycle 6 Pass 0 IDiag 1: E= -117.766040644326 Delta-E= -0.000002338338 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766040644326 IErMin= 6 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Coeff: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-2.34D-06 OVMax= 1.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.766049612191 Delta-E= -0.000008967865 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766049612191 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-8.97D-06 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.766049616670 Delta-E= -0.000000004479 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766049616670 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.876D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.06D-05 DE=-4.48D-09 OVMax= 9.05D-05 Cycle 9 Pass 1 IDiag 1: E= -117.766049609639 Delta-E= 0.000000007031 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766049616670 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 9.86D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01 0.780D+00 0.175D+00 Coeff: 0.444D-01 0.780D+00 0.175D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.15D-05 DE= 7.03D-09 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766049616302 Delta-E= -0.000000006663 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.766049616670 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Coeff: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=8.99D-06 DE=-6.66D-09 OVMax= 2.54D-05 Cycle 11 Pass 1 IDiag 1: E= -117.766049617184 Delta-E= -0.000000000883 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766049617184 IErMin= 5 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.109D+00 0.571D-01 0.128D+00 0.712D+00 Coeff: -0.701D-02 0.109D+00 0.571D-01 0.128D+00 0.712D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.54D-07 DE=-8.83D-10 OVMax= 9.37D-07 Cycle 12 Pass 1 IDiag 1: E= -117.766049617186 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766049617186 IErMin= 6 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.120D-01 0.665D-02 0.178D-01 0.221D+00 0.743D+00 Coeff: -0.109D-02 0.120D-01 0.665D-02 0.178D-01 0.221D+00 0.743D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=4.05D-07 DE=-1.31D-12 OVMax= 1.33D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766049617186 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.766049617186 IErMin= 6 ErrMin= 3.29D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 2.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.129D-01 0.713D-02 0.191D-01 0.239D+00 0.809D+00 Coeff-Com: -0.861D-01 Coeff: -0.117D-02 0.129D-01 0.713D-02 0.191D-01 0.239D+00 0.809D+00 Coeff: -0.861D-01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=8.67D-08 DE=-6.25D-13 OVMax= 2.88D-07 SCF Done: E(UB+HF-LYP) = -117.766049617 A.U. after 13 cycles Convg = 0.4227D-08 -V/T = 2.0086 S**2 = 0.0000 KE= 1.167634999587D+02 PE=-4.115538960813D+02 EE= 1.072542170773D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:13:09 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 Mon Mar 16 10:13:10 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 Mon Mar 16 10:13:11 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 Mon Mar 16 10:13:16 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.49766790D-03-3.66462927D-01 1.36882393D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004790861 0.007533134 -0.000960016 2 6 -0.001787074 -0.002848482 0.007748886 3 6 -0.002185952 -0.001768219 -0.006710162 4 1 -0.001656204 -0.002656436 0.002036034 5 1 -0.001490803 -0.002451772 -0.001809296 6 1 0.001376747 0.000577296 -0.003339256 7 1 0.000128486 0.000691703 -0.002104816 8 1 0.000259403 0.001021707 0.003118993 9 1 0.000564536 -0.000098931 0.002019635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007748886 RMS 0.003126409 Leave Link 716 at Mon Mar 16 10:13:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367855 RMS 0.001523522 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 1 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03543181 RMS(Int)= 0.00097755 Iteration 2 RMS(Cart)= 0.00101114 RMS(Int)= 0.00018409 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00018408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74743 -0.00013 0.00000 -0.00191 -0.00191 2.74551 R2 2.74784 -0.00001 0.00000 -0.00009 -0.00009 2.74775 R3 2.11483 0.00034 0.00000 0.00502 0.00502 2.11985 R4 2.11497 0.00039 0.00000 0.00578 0.00578 2.12075 R5 2.06419 0.00005 0.00000 0.00070 0.00070 2.06489 R6 2.05920 0.00006 0.00000 0.00087 0.00087 2.06006 R7 2.06456 0.00003 0.00000 0.00049 0.00049 2.06505 R8 2.05975 0.00001 0.00000 0.00012 0.00012 2.05987 A1 2.17589 0.00302 0.00000 0.04477 0.04447 2.22036 A2 1.86964 -0.00062 0.00000 -0.00922 -0.00957 1.86006 A3 1.85994 -0.00026 0.00000 -0.00384 -0.00400 1.85594 A4 1.86120 -0.00010 0.00000 -0.00148 -0.00177 1.85943 A5 1.86600 -0.00081 0.00000 -0.01197 -0.01218 1.85382 A6 1.79675 -0.00223 0.00000 -0.03312 -0.03329 1.76346 A7 2.11075 0.00204 0.00000 0.03034 0.02998 2.14074 A8 2.09472 -0.00092 0.00000 -0.01369 -0.01405 2.08067 A9 2.07611 -0.00095 0.00000 -0.01404 -0.01439 2.06172 A10 2.11682 0.00145 0.00000 0.02150 0.02120 2.13802 A11 2.09674 -0.00117 0.00000 -0.01741 -0.01771 2.07903 A12 2.06935 -0.00021 0.00000 -0.00309 -0.00339 2.06596 D1 0.40360 -0.00224 0.00000 -0.03319 -0.03315 0.37046 D2 -2.79945 0.00110 0.00000 0.01630 0.01635 -2.78310 D3 2.58990 -0.00043 0.00000 -0.00642 -0.00644 2.58346 D4 -0.61314 0.00290 0.00000 0.04308 0.04305 -0.57009 D5 -1.77958 -0.00333 0.00000 -0.04942 -0.04944 -1.82902 D6 1.30056 0.00000 0.00000 0.00007 0.00005 1.30061 D7 0.37175 -0.00180 0.00000 -0.02680 -0.02670 0.34505 D8 -2.79541 0.00129 0.00000 0.01917 0.01926 -2.77614 D9 -1.81816 -0.00337 0.00000 -0.05000 -0.05005 -1.86821 D10 1.29787 -0.00027 0.00000 -0.00404 -0.00409 1.29378 D11 2.55232 -0.00046 0.00000 -0.00690 -0.00695 2.54538 D12 -0.61483 0.00263 0.00000 0.03906 0.03901 -0.57582 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.099684 0.001800 NO RMS Displacement 0.035405 0.001200 NO Predicted change in Energy=-3.570930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 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 0.053196 0.092501 -0.000130 2 6 0 1.499644 -0.035697 0.046416 3 6 0 -0.720023 1.323488 -0.032531 4 1 0 -0.295110 -0.526299 -0.868550 5 1 0 -0.344599 -0.504851 0.862645 6 1 0 2.151926 0.768634 0.395069 7 1 0 1.961139 -0.972300 -0.266954 8 1 0 -0.288383 2.280128 -0.336982 9 1 0 -1.765530 1.301442 0.275051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452864 0.000000 3 C 1.454044 2.603946 0.000000 4 H 1.121777 2.073401 2.073931 0.000000 5 H 1.122252 2.070644 2.070049 1.732035 0.000000 6 H 2.240091 1.092694 2.956145 3.043283 2.841307 7 H 2.201191 1.090139 3.537545 2.377287 2.609776 8 H 2.239612 2.950776 1.092778 2.856334 3.032882 9 H 2.201143 3.535757 1.090036 2.609713 2.372132 6 7 8 9 6 H 0.000000 7 H 1.872305 0.000000 8 H 2.962368 3.955192 0.000000 9 H 3.955345 4.399061 1.874666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000273 -0.410665 -0.000054 2 6 0 1.301241 0.235804 0.019229 3 6 0 -1.302343 0.234979 -0.024143 4 1 0 0.014561 -1.132955 -0.858236 5 1 0 -0.015187 -1.115079 0.873451 6 1 0 1.442164 1.267371 0.350876 7 1 0 2.179593 -0.326602 -0.297947 8 1 0 -1.438025 1.271659 -0.342027 9 1 0 -2.178132 -0.325107 0.303694 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7049964 8.9655835 7.9233126 Leave Link 202 at Mon Mar 16 10:13:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6290649448 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 Mon Mar 16 10:13:21 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 Mon Mar 16 10:13:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:13:23 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.845173765581 Leave Link 401 at Mon Mar 16 10:13:25 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766072581349 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766072581349 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.08D-04 MaxDP=6.31D-03 OVMax= 1.05D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766441509283 Delta-E= -0.000368927935 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766441509283 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=3.56D-03 DE=-3.69D-04 OVMax= 6.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766805780815 Delta-E= -0.000364271532 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766805780815 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.837D+00 0.157D+01 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.832D+00 0.156D+01 0.271D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.65D-03 DE=-3.64D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: E= -117.766802487670 Delta-E= 0.000003293145 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766805780815 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: -0.493D+00 0.919D+00 0.331D+00 0.243D+00 Coeff-En: 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.490D+00 0.913D+00 0.332D+00 0.245D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.06D-05 MaxDP=2.00D-03 DE= 3.29D-06 OVMax= 6.03D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766847511231 Delta-E= -0.000045023561 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766847511231 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Coeff: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=7.51D-05 DE=-4.50D-05 OVMax= 1.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766826063178 Delta-E= 0.000021448053 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766826063178 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 8.34D-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= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=7.51D-05 DE= 2.14D-05 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: E= -117.766826015739 Delta-E= 0.000000047438 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.766826063178 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D+00 0.224D+00 Coeff: 0.776D+00 0.224D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=1.24D-04 DE= 4.74D-08 OVMax= 4.02D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766826042857 Delta-E= -0.000000027118 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.766826063178 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00 0.363D+00 0.448D+00 Coeff: 0.190D+00 0.363D+00 0.448D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=7.79D-05 DE=-2.71D-08 OVMax= 2.52D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766826080515 Delta-E= -0.000000037658 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766826080515 IErMin= 4 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-01 0.207D+00 0.267D+00 0.462D+00 Coeff: 0.642D-01 0.207D+00 0.267D+00 0.462D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.71D-05 DE=-3.77D-08 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766826091306 Delta-E= -0.000000010791 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766826091306 IErMin= 4 ErrMin= 4.11D-06 ErrMax= 6.37D-06 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-01 0.279D+00 0.382D+00 0.118D+01-0.870D+00 Coeff: 0.333D-01 0.279D+00 0.382D+00 0.118D+01-0.870D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=7.68D-05 DE=-1.08D-08 OVMax= 2.58D-04 Cycle 11 Pass 1 IDiag 1: E= -117.766826074432 Delta-E= 0.000000016875 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.766826091306 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.869D-01 0.116D+00 0.599D+00-0.629D+00 0.840D+00 Coeff: -0.124D-01 0.869D-01 0.116D+00 0.599D+00-0.629D+00 0.840D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.19D-05 DE= 1.69D-08 OVMax= 7.35D-05 Cycle 12 Pass 1 IDiag 1: E= -117.766826073624 Delta-E= 0.000000000808 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.766826091306 IErMin= 7 ErrMin= 8.65D-08 ErrMax= 8.65D-08 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.212D-01 0.270D-01 0.153D+00-0.168D+00 0.246D+00 Coeff-Com: 0.726D+00 Coeff: -0.464D-02 0.212D-01 0.270D-01 0.153D+00-0.168D+00 0.246D+00 Coeff: 0.726D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.17D-07 DE= 8.08D-10 OVMax= 1.07D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766826073625 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.766826091306 IErMin= 8 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.138D-02 0.798D-03 0.917D-02-0.132D-01 0.263D-01 Coeff-Com: 0.316D+00 0.660D+00 Coeff: -0.688D-03 0.138D-02 0.798D-03 0.917D-02-0.132D-01 0.263D-01 Coeff: 0.316D+00 0.660D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=9.74D-08 DE=-4.55D-13 OVMax= 1.31D-07 SCF Done: E(UB+HF-LYP) = -117.766826074 A.U. after 13 cycles Convg = 0.4895D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167507759625D+02 PE=-4.112545226855D+02 EE= 1.071078557046D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:13:44 2009, MaxMem= 157286400 cpu: 17.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:13:45 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 Mon Mar 16 10:13:46 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 Mon Mar 16 10:13:51 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45029301D-03-3.64220506D-01 1.35955960D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002148498 0.003869484 -0.000582366 2 6 -0.001079348 -0.001928899 0.005687217 3 6 -0.000454219 -0.001956906 -0.005088042 4 1 -0.001055200 -0.001149500 0.002168803 5 1 -0.000374198 -0.001251249 -0.001967870 6 1 -0.000405482 0.001497568 -0.003270229 7 1 -0.000030667 0.000326448 -0.001236289 8 1 0.001103249 0.000336700 0.003306391 9 1 0.000147367 0.000256353 0.000982385 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687217 RMS 0.002176061 Leave Link 716 at Mon Mar 16 10:13:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711985 RMS 0.001230211 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 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03920574 RMS(Int)= 0.00064457 Iteration 2 RMS(Cart)= 0.00068621 RMS(Int)= 0.00016366 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74551 -0.00146 0.00000 -0.02695 -0.02695 2.71857 R2 2.74775 -0.00156 0.00000 -0.02877 -0.02877 2.71898 R3 2.11985 -0.00072 0.00000 -0.01322 -0.01322 2.10663 R4 2.12075 -0.00071 0.00000 -0.01317 -0.01317 2.10758 R5 2.06489 -0.00018 0.00000 -0.00337 -0.00337 2.06153 R6 2.06006 0.00006 0.00000 0.00113 0.00113 2.06120 R7 2.06505 -0.00019 0.00000 -0.00351 -0.00351 2.06155 R8 2.05987 0.00013 0.00000 0.00240 0.00240 2.06227 A1 2.22036 -0.00181 0.00000 -0.03341 -0.03324 2.18712 A2 1.86006 0.00068 0.00000 0.01247 0.01262 1.87268 A3 1.85594 0.00102 0.00000 0.01883 0.01892 1.87486 A4 1.85943 0.00117 0.00000 0.02159 0.02171 1.88113 A5 1.85382 0.00059 0.00000 0.01091 0.01103 1.86485 A6 1.76346 -0.00183 0.00000 -0.03376 -0.03381 1.72965 A7 2.14074 -0.00078 0.00000 -0.01432 -0.01470 2.12604 A8 2.08067 0.00025 0.00000 0.00463 0.00425 2.08492 A9 2.06172 0.00055 0.00000 0.01021 0.00984 2.07155 A10 2.13802 -0.00050 0.00000 -0.00929 -0.00962 2.12840 A11 2.07903 0.00029 0.00000 0.00540 0.00507 2.08410 A12 2.06596 0.00017 0.00000 0.00306 0.00273 2.06869 D1 0.37046 -0.00222 0.00000 -0.04094 -0.04096 0.32950 D2 -2.78310 0.00059 0.00000 0.01096 0.01093 -2.77216 D3 2.58346 -0.00129 0.00000 -0.02387 -0.02389 2.55957 D4 -0.57009 0.00152 0.00000 0.02803 0.02800 -0.54209 D5 -1.82902 -0.00266 0.00000 -0.04903 -0.04898 -1.87800 D6 1.30061 0.00016 0.00000 0.00287 0.00291 1.30352 D7 0.34505 -0.00198 0.00000 -0.03655 -0.03658 0.30847 D8 -2.77614 0.00065 0.00000 0.01193 0.01189 -2.76426 D9 -1.86821 -0.00271 0.00000 -0.05000 -0.04994 -1.91815 D10 1.29378 -0.00008 0.00000 -0.00152 -0.00147 1.29231 D11 2.54538 -0.00137 0.00000 -0.02525 -0.02526 2.52012 D12 -0.57582 0.00126 0.00000 0.02323 0.02321 -0.55261 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.106063 0.001800 NO RMS Displacement 0.039168 0.001200 NO Predicted change in Energy=-3.407830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:13:54 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 0.045567 0.079512 -0.001229 2 6 0 1.479418 -0.024309 0.052357 3 6 0 -0.698369 1.310530 -0.038142 4 1 0 -0.301044 -0.553333 -0.850995 5 1 0 -0.364531 -0.520773 0.844545 6 1 0 2.105070 0.811354 0.369087 7 1 0 1.962529 -0.948993 -0.265876 8 1 0 -0.232258 2.258785 -0.309559 9 1 0 -1.744121 1.314271 0.273845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438603 0.000000 3 C 1.438822 2.555923 0.000000 4 H 1.114780 2.065419 2.071855 0.000000 5 H 1.115283 2.067410 2.060159 1.697041 0.000000 6 H 2.216817 1.090913 2.876505 3.023302 2.845970 7 H 2.191485 1.090737 3.498240 2.371219 2.613736 8 H 2.218441 2.876340 1.090923 2.864593 3.012539 9 H 2.191638 3.497436 1.091306 2.614514 2.365661 6 7 8 9 6 H 0.000000 7 H 1.876783 0.000000 8 H 2.831734 3.887008 0.000000 9 H 3.883075 4.376405 1.875686 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000272 -0.422477 -0.000428 2 6 0 1.277503 0.238983 0.026582 3 6 0 -1.277762 0.237734 -0.031387 4 1 0 0.024746 -1.156347 -0.839219 5 1 0 -0.024810 -1.135289 0.856967 6 1 0 1.378109 1.283226 0.325791 7 1 0 2.168570 -0.301887 -0.294614 8 1 0 -1.379489 1.285428 -0.317922 9 1 0 -2.167198 -0.300573 0.300392 --------------------------------------------------------------------- Rotational constants (GHZ): 43.9046267 9.3003290 8.1324536 Leave Link 202 at Mon Mar 16 10:13:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2321980133 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 Mon Mar 16 10:13:56 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 Mon Mar 16 10:13:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:13:58 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849409173438 Leave Link 401 at Mon Mar 16 10:14:00 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766316559809 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766316559809 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.81D-04 MaxDP=5.21D-03 OVMax= 1.06D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766636054802 Delta-E= -0.000319494994 Rises=F Damp=T DIIS: error= 8.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766636054802 IErMin= 2 ErrMin= 8.72D-04 ErrMax= 8.72D-04 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.938D+00 0.194D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=2.93D-03 DE=-3.19D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766964069640 Delta-E= -0.000328014837 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766964069640 IErMin= 3 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: -0.581D+00 0.109D+01 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.108D+01 0.495D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.32D-03 DE=-3.28D-04 OVMax= 6.68D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766960164583 Delta-E= 0.000003905057 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766964069640 IErMin= 4 ErrMin= 5.53D-04 ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 8.57D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.483D+00 0.900D+00 0.438D+00 0.145D+00 Coeff-En: 0.000D+00 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.480D+00 0.895D+00 0.438D+00 0.147D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.88D-05 MaxDP=1.65D-03 DE= 3.91D-06 OVMax= 5.27D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766989225488 Delta-E= -0.000029060905 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766989225488 IErMin= 5 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 8.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.159D-01 0.309D-01 0.839D-01 0.879D+00 Coeff: -0.101D-01 0.159D-01 0.309D-01 0.839D-01 0.879D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=1.33D-04 DE=-2.91D-05 OVMax= 4.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766975543112 Delta-E= 0.000013682376 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766975543112 IErMin= 1 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=1.33D-04 DE= 1.37D-05 OVMax= 5.23D-05 Cycle 7 Pass 1 IDiag 1: E= -117.766975546739 Delta-E= -0.000000003627 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766975546739 IErMin= 2 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=6.57D-05 DE=-3.63D-09 OVMax= 1.84D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766975526227 Delta-E= 0.000000020512 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766975546739 IErMin= 2 ErrMin= 5.23D-06 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D+00 0.566D+00 0.196D+00 Coeff: 0.238D+00 0.566D+00 0.196D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=5.73D-05 DE= 2.05D-08 OVMax= 1.82D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766975549193 Delta-E= -0.000000022966 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766975549193 IErMin= 4 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03 0.253D+00 0.221D+00 0.527D+00 Coeff: -0.695D-03 0.253D+00 0.221D+00 0.527D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.48D-05 DE=-2.30D-08 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: E= -117.766975551492 Delta-E= -0.000000002299 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766975551492 IErMin= 5 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 7.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.584D-01 0.551D-01 0.139D+00 0.754D+00 Coeff: -0.612D-02 0.584D-01 0.551D-01 0.139D+00 0.754D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.52D-07 DE=-2.30D-09 OVMax= 6.52D-07 Cycle 11 Pass 1 IDiag 1: E= -117.766975551494 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766975551494 IErMin= 6 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 8.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.156D-01 0.145D-01 0.384D-01 0.269D+00 0.665D+00 Coeff: -0.225D-02 0.156D-01 0.145D-01 0.384D-01 0.269D+00 0.665D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.11D-09 MaxDP=2.04D-07 DE=-2.05D-12 OVMax= 5.26D-07 SCF Done: E(UB+HF-LYP) = -117.766975551 A.U. after 11 cycles Convg = 0.9114D-08 -V/T = 2.0080 S**2 = 0.0000 KE= 1.168340319342D+02 PE=-4.125278394127D+02 EE= 1.076946339138D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:14:15 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 Mon Mar 16 10:14:17 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 Mon Mar 16 10:14:18 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 Mon Mar 16 10:14:23 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.97377557D-03-3.83204977D-01 1.38318050D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001841190 0.002435044 -0.000607150 2 6 0.008023452 -0.007236376 0.004893516 3 6 -0.010618508 0.004463034 -0.004265993 4 1 -0.001691369 -0.002128261 -0.002238013 5 1 -0.001022406 -0.002310698 0.002494198 6 1 0.001196848 0.001242268 -0.001975215 7 1 0.000696035 0.001087759 -0.001130475 8 1 0.000733214 0.001538736 0.001991084 9 1 0.000841546 0.000908493 0.000838047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010618508 RMS 0.003575527 Leave Link 716 at Mon Mar 16 10:14:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010625272 RMS 0.003184404 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 4 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03088853 RMS(Int)= 0.00018448 Iteration 2 RMS(Cart)= 0.00022798 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71857 0.01030 0.00000 0.04849 0.04849 2.76705 R2 2.71898 0.01063 0.00000 0.05000 0.05000 2.76898 R3 2.10663 0.00344 0.00000 0.01619 0.01619 2.12282 R4 2.10758 0.00351 0.00000 0.01652 0.01652 2.12410 R5 2.06153 0.00106 0.00000 0.00501 0.00501 2.06654 R6 2.06120 -0.00028 0.00000 -0.00134 -0.00134 2.05986 R7 2.06155 0.00116 0.00000 0.00544 0.00544 2.06698 R8 2.06227 -0.00056 0.00000 -0.00265 -0.00265 2.05962 A1 2.18712 0.00643 0.00000 0.03027 0.03028 2.21740 A2 1.87268 -0.00174 0.00000 -0.00819 -0.00820 1.86448 A3 1.87486 -0.00224 0.00000 -0.01056 -0.01056 1.86430 A4 1.88113 -0.00219 0.00000 -0.01031 -0.01032 1.87081 A5 1.86485 -0.00177 0.00000 -0.00834 -0.00834 1.85651 A6 1.72965 0.00025 0.00000 0.00115 0.00107 1.73072 A7 2.12604 0.00017 0.00000 0.00080 0.00079 2.12683 A8 2.08492 0.00072 0.00000 0.00339 0.00338 2.08830 A9 2.07155 -0.00097 0.00000 -0.00455 -0.00456 2.06699 A10 2.12840 -0.00007 0.00000 -0.00031 -0.00032 2.12808 A11 2.08410 0.00068 0.00000 0.00321 0.00320 2.08730 A12 2.06869 -0.00073 0.00000 -0.00346 -0.00347 2.06522 D1 0.32950 -0.00136 0.00000 -0.00640 -0.00641 0.32308 D2 -2.77216 0.00087 0.00000 0.00408 0.00406 -2.76810 D3 2.55957 -0.00066 0.00000 -0.00311 -0.00313 2.55645 D4 -0.54209 0.00156 0.00000 0.00736 0.00734 -0.53474 D5 -1.87800 -0.00203 0.00000 -0.00956 -0.00953 -1.88753 D6 1.30352 0.00020 0.00000 0.00092 0.00095 1.30447 D7 0.30847 -0.00119 0.00000 -0.00559 -0.00560 0.30287 D8 -2.76426 0.00086 0.00000 0.00406 0.00405 -2.76021 D9 -1.91815 -0.00210 0.00000 -0.00988 -0.00985 -1.92800 D10 1.29231 -0.00005 0.00000 -0.00023 -0.00020 1.29210 D11 2.52012 -0.00075 0.00000 -0.00351 -0.00353 2.51659 D12 -0.55261 0.00130 0.00000 0.00614 0.00612 -0.54649 Item Value Threshold Converged? Maximum Force 0.010625 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.080011 0.001800 NO RMS Displacement 0.030954 0.001200 NO Predicted change in Energy=-3.123829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:14:25 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 0.049688 0.086056 -0.001270 2 6 0 1.507242 -0.041587 0.056222 3 6 0 -0.726815 1.328009 -0.041820 4 1 0 -0.299060 -0.551643 -0.857788 5 1 0 -0.363560 -0.518239 0.851659 6 1 0 2.147410 0.787970 0.369114 7 1 0 1.980274 -0.970115 -0.263533 8 1 0 -0.272044 2.286121 -0.309411 9 1 0 -1.770874 1.320473 0.270860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464262 0.000000 3 C 1.465281 2.622292 0.000000 4 H 1.123346 2.087653 2.093291 0.000000 5 H 1.124026 2.088018 2.083000 1.710989 0.000000 6 H 2.242834 1.093564 2.953248 3.047141 2.871237 7 H 2.216177 1.090030 3.557929 2.392409 2.634654 8 H 2.244716 2.952587 1.093801 2.890389 3.036593 9 H 2.216367 3.556308 1.089901 2.635318 2.387200 6 7 8 9 6 H 0.000000 7 H 1.875911 0.000000 8 H 2.925510 3.959560 0.000000 9 H 3.955523 4.427582 1.875015 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000515 -0.416325 -0.000526 2 6 0 1.310466 0.237404 0.026481 3 6 0 -1.311191 0.236003 -0.031184 4 1 0 0.023432 -1.155699 -0.845931 5 1 0 -0.022684 -1.133942 0.864299 6 1 0 1.427274 1.284029 0.321125 7 1 0 2.194119 -0.312004 -0.298285 8 1 0 -1.428546 1.286175 -0.313615 9 1 0 -2.192336 -0.311050 0.303781 --------------------------------------------------------------------- Rotational constants (GHZ): 44.0827216 8.8779793 7.8186943 Leave Link 202 at Mon Mar 16 10:14:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2743059332 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 Mon Mar 16 10:14:28 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 Mon Mar 16 10:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:14:30 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.842945436390 Leave Link 401 at Mon Mar 16 10:14:32 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766794870925 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766794870925 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.31D-04 MaxDP=5.17D-03 OVMax= 6.31D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767005214267 Delta-E= -0.000210343342 Rises=F Damp=T DIIS: error= 9.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767005214267 IErMin= 2 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: -0.657D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.165D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.22D-03 DE=-2.10D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767207080901 Delta-E= -0.000201866634 Rises=F Damp=F DIIS: error= 6.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767207080901 IErMin= 3 ErrMin= 6.95D-04 ErrMax= 6.95D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03 Coeff-Com: -0.474D+00 0.894D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.470D+00 0.888D+00 0.582D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=1.21D-03 DE=-2.02D-04 OVMax= 1.38D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767232905068 Delta-E= -0.000025824167 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767232905068 IErMin= 4 ErrMin= 7.12D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D+00 0.434D+00 0.299D+00 0.499D+00 Coeff: -0.231D+00 0.434D+00 0.299D+00 0.499D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=7.49D-04 DE=-2.58D-05 OVMax= 2.34D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767229622914 Delta-E= 0.000003282154 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767232905068 IErMin= 4 ErrMin= 7.12D-05 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.50D-06 IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01 Coeff-Com: -0.507D-01 0.923D-01 0.838D-01 0.655D+00 0.220D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.774D+00 0.226D+00 Coeff: -0.208D-01 0.379D-01 0.344D-01 0.725D+00 0.223D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.74D-04 DE= 3.28D-06 OVMax= 1.49D-03 Cycle 6 Pass 0 IDiag 1: E= -117.767233309901 Delta-E= -0.000003686987 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767233309901 IErMin= 6 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.834D-02 0.756D-02 0.395D+00 0.538D-01 0.541D+00 Coeff: -0.525D-02 0.834D-02 0.756D-02 0.395D+00 0.538D-01 0.541D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=9.85D-05 DE=-3.69D-06 OVMax= 2.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767213912070 Delta-E= 0.000019397831 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767213912070 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=9.85D-05 DE= 1.94D-05 OVMax= 7.23D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767213918327 Delta-E= -0.000000006257 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767213918327 IErMin= 2 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D+00 0.840D+00 Coeff: 0.160D+00 0.840D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=7.82D-05 DE=-6.26D-09 OVMax= 2.52D-04 Cycle 9 Pass 1 IDiag 1: E= -117.767213892082 Delta-E= 0.000000026245 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767213918327 IErMin= 2 ErrMin= 4.67D-06 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01 0.840D+00 0.148D+00 Coeff: 0.115D-01 0.840D+00 0.148D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=5.85D-05 DE= 2.62D-08 OVMax= 1.89D-04 Cycle 10 Pass 1 IDiag 1: E= -117.767213923652 Delta-E= -0.000000031571 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767213923652 IErMin= 4 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.868D+00 0.154D+00-0.339D-01 Coeff: 0.118D-01 0.868D+00 0.154D+00-0.339D-01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.22D-06 DE=-3.16D-08 OVMax= 7.31D-06 Cycle 11 Pass 1 IDiag 1: E= -117.767213923245 Delta-E= 0.000000000407 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.767213923652 IErMin= 5 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 5 BigCof= 15.69 CofMax= 10.00 Det=-1.72D-12 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 19.34 CofMax= 10.00 Det=-1.81D-12 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 19.31 CofMax= 10.00 Det=-1.89D-12 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 19.66 CofMax= 10.00 Det=-2.32D-12 Coeff-Com: -0.187D+02 0.197D+02 Coeff: -0.187D+02 0.197D+02 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=3.64D-05 DE= 4.07D-10 OVMax= 1.17D-04 Cycle 12 Pass 1 IDiag 1: E= -117.767213918600 Delta-E= 0.000000004645 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 6 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.767213923652 IErMin= 2 ErrMin= 3.40D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 3 BigCof= 20.03 CofMax= 10.00 Det=-2.31D-12 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.787D+00 0.213D+00 Coeff: 0.787D+00 0.213D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=9.65D-05 DE= 4.65D-09 OVMax= 3.17D-04 Cycle 13 Pass 1 IDiag 1: E= -117.767213934551 Delta-E= -0.000000015952 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767213934551 IErMin= 1 ErrMin= 3.40D-06 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D+00 0.140D+00-0.610D-01 Coeff: 0.921D+00 0.140D+00-0.610D-01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.06D-06 DE=-1.60D-08 OVMax= 9.75D-06 Cycle 14 Pass 1 IDiag 1: E= -117.767213933514 Delta-E= 0.000000001038 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 8 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.767213934551 IErMin= 1 ErrMin= 3.40D-06 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D+01-0.235D+00-0.924D+01 0.849D+01 Coeff: 0.198D+01-0.235D+00-0.924D+01 0.849D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=1.03D-04 DE= 1.04D-09 OVMax= 3.41D-04 Cycle 15 Pass 1 IDiag 1: E= -117.767213918603 Delta-E= 0.000000014911 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 9 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.767213934551 IErMin= 5 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D+00-0.467D-01-0.412D+01 0.380D+01 0.636D+00 Coeff: 0.734D+00-0.467D-01-0.412D+01 0.380D+01 0.636D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=7.15D-06 DE= 1.49D-08 OVMax= 2.33D-05 Cycle 16 Pass 1 IDiag 1: E= -117.767213918547 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 10 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -117.767213934551 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00-0.124D-01-0.120D+01 0.111D+01 0.204D+00 0.693D+00 Coeff: 0.209D+00-0.124D-01-0.120D+01 0.111D+01 0.204D+00 0.693D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=1.04D-07 DE= 5.57D-11 OVMax= 2.63D-07 SCF Done: E(UB+HF-LYP) = -117.767213919 A.U. after 16 cycles Convg = 0.5768D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.167001250520D+02 PE=-4.105072499885D+02 EE= 1.067656050847D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:14:54 2009, MaxMem= 157286400 cpu: 21.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:14:56 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 Mon Mar 16 10:14:57 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 Mon Mar 16 10:15:02 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.87178509D-03-3.63417601D-01 1.38292515D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003405026 0.005700336 -0.000388854 2 6 -0.009067544 0.000525211 0.004997659 3 6 0.004876658 -0.007553934 -0.004700277 4 1 0.000058774 0.000946021 0.001785135 5 1 0.000909711 0.000698333 -0.001541567 6 1 -0.000230787 0.000316072 -0.002665239 7 1 -0.000494340 0.000170488 -0.001303888 8 1 0.000411861 -0.000272943 0.002701006 9 1 0.000130641 -0.000529585 0.001116025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067544 RMS 0.003224547 Leave Link 716 at Mon Mar 16 10:15:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009930018 RMS 0.002638599 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 5 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02181530 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76705 -0.00980 0.00000 -0.04932 -0.04932 2.71773 R2 2.76898 -0.00993 0.00000 -0.05000 -0.05000 2.71898 R3 2.12282 -0.00192 0.00000 -0.00965 -0.00965 2.11317 R4 2.12410 -0.00188 0.00000 -0.00946 -0.00946 2.11464 R5 2.06654 -0.00066 0.00000 -0.00331 -0.00331 2.06323 R6 2.05986 0.00002 0.00000 0.00011 0.00011 2.05997 R7 2.06698 -0.00073 0.00000 -0.00367 -0.00367 2.06332 R8 2.05962 0.00020 0.00000 0.00100 0.00100 2.06061 A1 2.21740 -0.00041 0.00000 -0.00205 -0.00205 2.21535 A2 1.86448 0.00028 0.00000 0.00141 0.00141 1.86589 A3 1.86430 0.00009 0.00000 0.00047 0.00047 1.86477 A4 1.87081 0.00015 0.00000 0.00075 0.00075 1.87157 A5 1.85651 0.00017 0.00000 0.00087 0.00087 1.85738 A6 1.73072 -0.00029 0.00000 -0.00144 -0.00144 1.72928 A7 2.12683 0.00039 0.00000 0.00198 0.00196 2.12879 A8 2.08830 -0.00092 0.00000 -0.00463 -0.00465 2.08365 A9 2.06699 0.00043 0.00000 0.00216 0.00214 2.06913 A10 2.12808 0.00024 0.00000 0.00118 0.00117 2.12924 A11 2.08730 -0.00096 0.00000 -0.00481 -0.00483 2.08247 A12 2.06522 0.00058 0.00000 0.00291 0.00289 2.06811 D1 0.32308 -0.00159 0.00000 -0.00802 -0.00802 0.31506 D2 -2.76810 0.00069 0.00000 0.00345 0.00345 -2.76465 D3 2.55645 -0.00142 0.00000 -0.00714 -0.00714 2.54931 D4 -0.53474 0.00086 0.00000 0.00434 0.00434 -0.53040 D5 -1.88753 -0.00159 0.00000 -0.00800 -0.00800 -1.89553 D6 1.30447 0.00069 0.00000 0.00347 0.00347 1.30794 D7 0.30287 -0.00147 0.00000 -0.00740 -0.00740 0.29547 D8 -2.76021 0.00068 0.00000 0.00342 0.00342 -2.75679 D9 -1.92800 -0.00170 0.00000 -0.00854 -0.00854 -1.93654 D10 1.29210 0.00045 0.00000 0.00228 0.00228 1.29439 D11 2.51659 -0.00150 0.00000 -0.00757 -0.00757 2.50902 D12 -0.54649 0.00065 0.00000 0.00325 0.00325 -0.54324 Item Value Threshold Converged? Maximum Force 0.009930 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.047697 0.001800 NO RMS Displacement 0.021819 0.001200 NO Predicted change in Energy=-3.464049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:15:05 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 0.053127 0.091938 -0.001348 2 6 0 1.484694 -0.031974 0.058382 3 6 0 -0.707960 1.312240 -0.043986 4 1 0 -0.293127 -0.544391 -0.853203 5 1 0 -0.360037 -0.509058 0.847357 6 1 0 2.124560 0.798224 0.363993 7 1 0 1.955034 -0.961188 -0.263547 8 1 0 -0.252066 2.269627 -0.304236 9 1 0 -1.751964 1.301627 0.270621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438161 0.000000 3 C 1.438822 2.573931 0.000000 4 H 1.118240 2.062573 2.067364 0.000000 5 H 1.119018 2.062310 2.057345 1.702242 0.000000 6 H 2.218817 1.091812 2.907546 3.021487 2.848832 7 H 2.189765 1.090090 3.508306 2.361279 2.607313 8 H 2.219733 2.906062 1.091861 2.867359 3.009803 9 H 2.189902 3.507064 1.090429 2.607483 2.355561 6 7 8 9 6 H 0.000000 7 H 1.875653 0.000000 8 H 2.874005 3.912941 0.000000 9 H 3.910188 4.375785 1.875415 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 -0.409439 -0.000620 2 6 0 1.286326 0.233717 0.028359 3 6 0 -1.286874 0.232665 -0.033007 4 1 0 0.024143 -1.146425 -0.841302 5 1 0 -0.024261 -1.124106 0.860105 6 1 0 1.402758 1.280647 0.315473 7 1 0 2.167742 -0.317924 -0.298891 8 1 0 -1.402750 1.282892 -0.308247 9 1 0 -2.166246 -0.316743 0.304469 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7892439 9.1850540 8.0742121 Leave Link 202 at Mon Mar 16 10:15:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1458472886 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 Mon Mar 16 10:15:07 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 Mon Mar 16 10:15:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:15:09 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.849623845328 Leave Link 401 at Mon Mar 16 10:15:11 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.767041641827 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767041641827 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 7.54D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.81D-04 MaxDP=4.70D-03 OVMax= 5.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767193815178 Delta-E= -0.000152173351 Rises=F Damp=T DIIS: error= 6.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767193815178 IErMin= 2 ErrMin= 6.93D-04 ErrMax= 6.93D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 7.54D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 Coeff-Com: -0.589D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.159D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=2.71D-03 DE=-1.52D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767338690452 Delta-E= -0.000144875274 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767338690452 IErMin= 3 ErrMin= 5.48D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.436D+00 0.831D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.434D+00 0.827D+00 0.607D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=1.26D-03 DE=-1.45D-04 OVMax= 3.12D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767350217290 Delta-E= -0.000011526838 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767350217290 IErMin= 4 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: -0.354D+00 0.670D+00 0.504D+00 0.180D+00 Coeff-En: 0.000D+00 0.000D+00 0.220D+00 0.780D+00 Coeff: -0.353D+00 0.668D+00 0.503D+00 0.182D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.01D-03 DE=-1.15D-05 OVMax= 3.22D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767356335764 Delta-E= -0.000006118474 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767356335764 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.447D-01 0.820D-01 0.899D-01 0.248D+00 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.228D+00 0.772D+00 Coeff: -0.446D-01 0.819D-01 0.898D-01 0.248D+00 0.625D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.69D-04 DE=-6.12D-06 OVMax= 8.60D-04 Cycle 6 Pass 0 IDiag 1: E= -117.767357273959 Delta-E= -0.000000938195 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767357273959 IErMin= 6 ErrMin= 8.10D-06 ErrMax= 8.10D-06 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.800D-02 0.194D-01 0.104D+00 0.279D+00 0.595D+00 Coeff: -0.508D-02 0.800D-02 0.194D-01 0.104D+00 0.279D+00 0.595D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.33D-05 DE=-9.38D-07 OVMax= 2.81D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767331621803 Delta-E= 0.000025652155 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767331621803 IErMin= 1 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.33D-05 DE= 2.57D-05 OVMax= 2.82D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767331628055 Delta-E= -0.000000006251 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767331628055 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00 0.809D+00 Coeff: 0.191D+00 0.809D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.94D-05 DE=-6.25D-09 OVMax= 3.83D-05 Cycle 9 Pass 1 IDiag 1: E= -117.767331627347 Delta-E= 0.000000000708 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767331628055 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-01 0.560D+00 0.394D+00 Coeff: 0.463D-01 0.560D+00 0.394D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.93D-05 DE= 7.08D-10 OVMax= 8.70D-05 Cycle 10 Pass 1 IDiag 1: E= -117.767331624869 Delta-E= 0.000000002477 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.767331628055 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.360D+00 0.450D+00 0.204D+00 Coeff: -0.139D-01 0.360D+00 0.450D+00 0.204D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=1.92D-05 DE= 2.48D-09 OVMax= 5.74D-05 Cycle 11 Pass 1 IDiag 1: E= -117.767331628892 Delta-E= -0.000000004023 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767331628892 IErMin= 5 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.653D-01 0.976D-01 0.522D-01 0.789D+00 Coeff: -0.449D-02 0.653D-01 0.976D-01 0.522D-01 0.789D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=7.69D-07 DE=-4.02D-09 OVMax= 2.33D-06 Cycle 12 Pass 1 IDiag 1: E= -117.767331628895 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767331628895 IErMin= 6 ErrMin= 6.74D-08 ErrMax= 6.74D-08 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 4.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.176D-01 0.287D-01 0.166D-01 0.323D+00 0.615D+00 Coeff: -0.150D-02 0.176D-01 0.287D-01 0.166D-01 0.323D+00 0.615D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=8.24D-07 DE=-2.90D-12 OVMax= 2.72D-06 Cycle 13 Pass 1 IDiag 1: E= -117.767331628900 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.767331628900 IErMin= 6 ErrMin= 6.74D-08 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 7.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.125D-01 0.240D-01 0.153D-01 0.393D+00 0.133D+01 Coeff-Com: -0.774D+00 Coeff: -0.149D-02 0.125D-01 0.240D-01 0.153D-01 0.393D+00 0.133D+01 Coeff: -0.774D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=1.40D-06 DE=-4.95D-12 OVMax= 4.66D-06 Cycle 14 Pass 1 IDiag 1: E= -117.767331628894 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.767331628900 IErMin= 8 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 7.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03-0.100D-02 0.202D-02 0.290D-02 0.148D+00 0.823D+00 Coeff-Com: -0.758D+00 0.784D+00 Coeff: -0.359D-03-0.100D-02 0.202D-02 0.290D-02 0.148D+00 0.823D+00 Coeff: -0.758D+00 0.784D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=5.72D-07 DE= 6.76D-12 OVMax= 1.89D-06 Cycle 15 Pass 1 IDiag 1: E= -117.767331628893 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.74D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.767331628900 IErMin= 9 ErrMin= 3.74D-09 ErrMax= 3.74D-09 EMaxC= 1.00D-01 BMatC= 5.24D-15 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.158D-02-0.172D-02-0.416D-03 0.120D-01 0.145D+00 Coeff-Com: -0.173D+00 0.253D+00 0.767D+00 Coeff: 0.407D-04-0.158D-02-0.172D-02-0.416D-03 0.120D-01 0.145D+00 Coeff: -0.173D+00 0.253D+00 0.767D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.34D-09 MaxDP=2.74D-08 DE= 7.39D-13 OVMax= 9.05D-08 SCF Done: E(UB+HF-LYP) = -117.767331629 A.U. after 15 cycles Convg = 0.1338D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.168232385759D+02 PE=-4.123428646719D+02 EE= 1.076064471785D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:15:32 2009, MaxMem= 157286400 cpu: 19.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:15:33 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 Mon Mar 16 10:15:34 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 Mon Mar 16 10:15:40 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.79031244D-03-3.78331122D-01 1.39983272D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986386 -0.001723236 -0.000567184 2 6 0.007883989 -0.003873716 0.004378438 3 6 -0.007110565 0.005530448 -0.003808417 4 1 -0.001304157 -0.001585092 -0.000554650 5 1 -0.000666388 -0.001648550 0.000759915 6 1 0.000927065 0.000975894 -0.002215457 7 1 0.000616202 0.000445774 -0.000773486 8 1 0.000454617 0.001230003 0.002286758 9 1 0.000185622 0.000648473 0.000494084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007883989 RMS 0.002854839 Leave Link 716 at Mon Mar 16 10:15:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009736865 RMS 0.002605771 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 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 37 2 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99962. Iteration 1 RMS(Cart)= 0.10403607 RMS(Int)= 0.00759591 Iteration 2 RMS(Cart)= 0.01050991 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71773 0.00965 0.09997 0.00000 0.09997 2.81770 R2 2.71898 0.00974 0.09878 0.00000 0.09878 2.81776 R3 2.11317 0.00173 -0.00607 0.00000 -0.00607 2.10710 R4 2.11464 0.00171 -0.00785 0.00000 -0.00785 2.10678 R5 2.06323 0.00067 0.00097 0.00000 0.00097 2.06420 R6 2.05997 0.00011 0.00477 0.00000 0.00477 2.06475 R7 2.06332 0.00072 0.00187 0.00000 0.00187 2.06519 R8 2.06061 -0.00004 0.00294 0.00000 0.00294 2.06356 A1 2.21535 0.00199 -0.18958 0.00000 -0.18958 2.02577 A2 1.86589 -0.00051 0.04217 0.00000 0.04217 1.90806 A3 1.86477 -0.00052 0.04270 0.00000 0.04270 1.90747 A4 1.87157 -0.00044 0.03611 0.00000 0.03611 1.90768 A5 1.85738 -0.00056 0.04982 0.00000 0.04982 1.90720 A6 1.72928 -0.00054 0.06403 0.00000 0.06403 1.79331 A7 2.12879 0.00022 -0.03773 0.00000 -0.03773 2.09105 A8 2.08365 0.00041 0.01299 0.00000 0.01299 2.09665 A9 2.06913 -0.00074 0.02259 0.00000 0.02259 2.09172 A10 2.12924 0.00017 -0.01967 0.00000 -0.01966 2.10958 A11 2.08247 0.00039 0.02034 0.00000 0.02034 2.10281 A12 2.06811 -0.00069 0.00140 0.00000 0.00140 2.06951 D1 0.31506 -0.00151 0.10060 0.00000 0.10060 0.41566 D2 -2.76465 0.00045 -0.05457 0.00000 -0.05457 -2.81922 D3 2.54931 -0.00087 0.03334 0.00000 0.03334 2.58265 D4 -0.53040 0.00109 -0.12183 0.00000 -0.12183 -0.65223 D5 -1.89553 -0.00189 0.14533 0.00000 0.14533 -1.75020 D6 1.30794 0.00007 -0.00983 0.00000 -0.00984 1.29811 D7 0.29547 -0.00136 0.08347 0.00000 0.08347 0.37894 D8 -2.75679 0.00045 -0.06099 0.00000 -0.06099 -2.81777 D9 -1.93654 -0.00198 0.14829 0.00000 0.14829 -1.78825 D10 1.29439 -0.00017 0.00384 0.00000 0.00384 1.29823 D11 2.50902 -0.00098 0.03591 0.00000 0.03591 2.54493 D12 -0.54324 0.00084 -0.10854 0.00000 -0.10854 -0.65178 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.222239 0.001800 NO RMS Displacement 0.107117 0.001200 NO Predicted change in Energy=-3.596197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:15:42 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 -0.007447 -0.010434 0.001055 2 6 0 1.483479 0.002631 0.016423 3 6 0 -0.674388 1.323181 -0.004353 4 1 0 -0.362234 -0.603502 -0.873978 5 1 0 -0.379503 -0.604456 0.868022 6 1 0 2.014879 0.874033 0.405586 7 1 0 2.042812 -0.888522 -0.278203 8 1 0 -0.142223 2.214883 -0.344921 9 1 0 -1.723115 1.419230 0.284403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491063 0.000000 3 C 1.491096 2.529955 0.000000 4 H 1.115027 2.137023 2.136772 0.000000 5 H 1.114863 2.136463 2.136300 1.742085 0.000000 6 H 2.244043 1.092325 2.757161 3.077508 2.851814 7 H 2.247795 1.092616 3.514228 2.494078 2.694835 8 H 2.256081 2.769032 1.092849 2.876039 3.078344 9 H 2.251165 3.515795 1.091986 2.699128 2.498241 6 7 8 9 6 H 0.000000 7 H 1.890753 0.000000 8 H 2.648439 3.796044 0.000000 9 H 3.779487 4.452466 1.878385 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001727 -0.515165 0.001696 2 6 0 1.264974 0.276885 0.013189 3 6 0 -1.264763 0.271548 -0.019625 4 1 0 0.014213 -1.217107 -0.864564 5 1 0 -0.008334 -1.205146 0.877335 6 1 0 1.259528 1.302323 0.389517 7 1 0 2.209535 -0.193027 -0.271059 8 1 0 -1.276696 1.305539 -0.373232 9 1 0 -2.209879 -0.192186 0.270442 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6508501 9.4537364 8.0308470 Leave Link 202 at Mon Mar 16 10:15:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0906100973 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 Mon Mar 16 10:15:45 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 Mon Mar 16 10:15:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:15:47 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.831045210675 Leave Link 401 at Mon Mar 16 10:15:49 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.750993109294 DIIS: error= 9.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.750993109294 IErMin= 1 ErrMin= 9.16D-03 ErrMax= 9.16D-03 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.80D-03 MaxDP=1.77D-02 OVMax= 4.18D-02 Cycle 2 Pass 0 IDiag 1: E= -117.755710010889 Delta-E= -0.004716901596 Rises=F Damp=T DIIS: error= 5.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.755710010889 IErMin= 2 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-02 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+01 0.201D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.04D-02 DE=-4.72D-03 OVMax= 2.76D-02 Cycle 3 Pass 0 IDiag 1: E= -117.760073391731 Delta-E= -0.004363380842 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.760073391731 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: -0.777D+00 0.147D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.747D+00 0.142D+01 0.332D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.31D-02 DE=-4.36D-03 OVMax= 7.16D-02 Cycle 4 Pass 0 IDiag 1: E= -117.758261083589 Delta-E= 0.001812308142 Rises=F Damp=F DIIS: error= 7.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.760073391731 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 7.62D-03 EMaxC= 1.00D-01 BMatC= 7.67D-03 BMatP= 2.54D-03 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.494D+00 0.917D+00 0.401D+00 0.177D+00 Coeff-En: 0.000D+00 0.000D+00 0.668D+00 0.332D+00 Coeff: -0.508D-01 0.942D-01 0.641D+00 0.316D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.68D-04 MaxDP=1.57D-02 DE= 1.81D-03 OVMax= 4.46D-02 Cycle 5 Pass 0 IDiag 1: E= -117.760802839944 Delta-E= -0.002541756356 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760802839944 IErMin= 5 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.929D-02 0.130D-01 0.356D+00 0.152D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.153D+00 0.000D+00 0.847D+00 Coeff: -0.919D-02 0.129D-01 0.354D+00 0.150D+00 0.493D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.43D-03 DE=-2.54D-03 OVMax= 3.68D-03 Cycle 6 Pass 0 IDiag 1: E= -117.760921137380 Delta-E= -0.000118297436 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760921137380 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 4.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.354D-01 0.472D-01 0.184D-01 0.948D-01 0.856D+00 Coeff: 0.185D-01-0.354D-01 0.472D-01 0.184D-01 0.948D-01 0.856D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.38D-05 DE=-1.18D-04 OVMax= 1.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.760980807915 Delta-E= -0.000059670535 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.760980807915 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.38D-05 DE=-5.97D-05 OVMax= 6.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.760980811761 Delta-E= -0.000000003846 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.760980811761 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.81D-06 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D+00 0.524D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.32D-05 DE=-3.85D-09 OVMax= 2.60D-04 Cycle 9 Pass 1 IDiag 1: E= -117.760980770702 Delta-E= 0.000000041059 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.760980811761 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.526D+00 0.161D+00 Coeff: 0.313D+00 0.526D+00 0.161D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=7.83D-05 DE= 4.11D-08 OVMax= 2.57D-04 Cycle 10 Pass 1 IDiag 1: E= -117.760980816266 Delta-E= -0.000000045564 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.760980816266 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 8.43D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.206D+00 0.208D+00 0.602D+00 Coeff: -0.163D-01 0.206D+00 0.208D+00 0.602D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=1.81D-05 DE=-4.56D-08 OVMax= 5.52D-05 Cycle 11 Pass 1 IDiag 1: E= -117.760980819909 Delta-E= -0.000000003643 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.760980819909 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.452D-01 0.522D-01 0.165D+00 0.747D+00 Coeff: -0.941D-02 0.452D-01 0.522D-01 0.165D+00 0.747D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.54D-08 MaxDP=1.80D-06 DE=-3.64D-09 OVMax= 5.99D-06 Cycle 12 Pass 1 IDiag 1: E= -117.760980819927 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.760980819927 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02 0.304D-01 0.353D-01 0.113D+00 0.543D+00 0.285D+00 Coeff: -0.647D-02 0.304D-01 0.353D-01 0.113D+00 0.543D+00 0.285D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=1.44D-06 DE=-1.86D-11 OVMax= 4.78D-06 Cycle 13 Pass 1 IDiag 1: E= -117.760980819950 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.760980819950 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.104D-01 0.132D-01 0.467D-01 0.400D+00 0.187D+01 Coeff-Com: -0.134D+01 Coeff: -0.322D-02 0.104D-01 0.132D-01 0.467D-01 0.400D+00 0.187D+01 Coeff: -0.134D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.79D-06 DE=-2.26D-11 OVMax= 1.26D-05 Cycle 14 Pass 1 IDiag 1: E= -117.760980819910 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.760980819950 IErMin= 8 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 5.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03-0.286D-02-0.263D-02-0.533D-02 0.784D-01 0.986D+00 Coeff-Com: -0.789D+00 0.736D+00 Coeff: -0.173D-03-0.286D-02-0.263D-02-0.533D-02 0.784D-01 0.986D+00 Coeff: -0.789D+00 0.736D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=6.32D-07 DE= 4.00D-11 OVMax= 2.00D-06 Cycle 15 Pass 1 IDiag 1: E= -117.760980819909 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.21D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.760980819950 IErMin= 9 ErrMin= 7.21D-09 ErrMax= 7.21D-09 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 5.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.158D-02-0.180D-02-0.508D-02-0.790D-02 0.153D+00 Coeff-Com: -0.137D+00 0.237D+00 0.762D+00 Coeff: 0.212D-03-0.158D-02-0.180D-02-0.508D-02-0.790D-02 0.153D+00 Coeff: -0.137D+00 0.237D+00 0.762D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.45D-09 MaxDP=3.38D-08 DE= 9.95D-13 OVMax= 6.99D-08 SCF Done: E(UB+HF-LYP) = -117.760980820 A.U. after 15 cycles Convg = 0.1453D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.166506097871D+02 PE=-4.101301737638D+02 EE= 1.066279730595D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:16:10 2009, MaxMem= 157286400 cpu: 19.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:16:11 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 Mon Mar 16 10:16:12 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 Mon Mar 16 10:16:17 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.62338900D-03-3.65748328D-01 1.33579441D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022830581 0.037010820 -0.001025701 2 6 -0.019299337 -0.016803963 0.009582762 3 6 -0.007023671 -0.022622404 -0.008778575 4 1 0.000133538 0.000303411 -0.000129940 5 1 0.000136342 0.000573391 0.000422301 6 1 0.000922019 -0.001193880 -0.001553484 7 1 0.000193845 0.003437748 -0.004052329 8 1 -0.000013791 -0.001074775 0.000994580 9 1 0.002120475 0.000369651 0.004540385 ------------------------------------------------------------------- Cartesian Forces: Max 0.037010820 RMS 0.011118777 Leave Link 716 at Mon Mar 16 10:16:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027314270 RMS 0.007575781 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 7 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 37 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02925825 RMS(Int)= 0.00035499 Iteration 2 RMS(Cart)= 0.00059739 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81770 -0.01827 0.00000 -0.03344 -0.03344 2.78426 R2 2.81776 -0.01865 0.00000 -0.03415 -0.03415 2.78362 R3 2.10710 -0.00010 0.00000 -0.00019 -0.00019 2.10691 R4 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10674 R5 2.06420 -0.00106 0.00000 -0.00193 -0.00193 2.06226 R6 2.06475 -0.00161 0.00000 -0.00295 -0.00295 2.06179 R7 2.06519 -0.00119 0.00000 -0.00219 -0.00219 2.06300 R8 2.06356 -0.00080 0.00000 -0.00147 -0.00147 2.06208 A1 2.02577 0.02731 0.00000 0.05000 0.05008 2.07586 A2 1.90806 -0.00713 0.00000 -0.01306 -0.01304 1.89502 A3 1.90747 -0.00940 0.00000 -0.01720 -0.01719 1.89028 A4 1.90768 -0.00931 0.00000 -0.01704 -0.01706 1.89062 A5 1.90720 -0.00757 0.00000 -0.01386 -0.01382 1.89338 A6 1.79331 0.00315 0.00000 0.00576 0.00552 1.79883 A7 2.09105 0.00157 0.00000 0.00287 0.00286 2.09391 A8 2.09665 0.00056 0.00000 0.00102 0.00101 2.09766 A9 2.09172 -0.00182 0.00000 -0.00333 -0.00334 2.08838 A10 2.10958 -0.00032 0.00000 -0.00059 -0.00060 2.10899 A11 2.10281 -0.00003 0.00000 -0.00006 -0.00007 2.10275 A12 2.06951 0.00051 0.00000 0.00094 0.00093 2.07044 D1 0.41566 -0.00047 0.00000 -0.00085 -0.00089 0.41477 D2 -2.81922 0.00313 0.00000 0.00573 0.00570 -2.81352 D3 2.58265 0.00173 0.00000 0.00317 0.00313 2.58577 D4 -0.65223 0.00533 0.00000 0.00976 0.00971 -0.64252 D5 -1.75020 -0.00310 0.00000 -0.00568 -0.00560 -1.75580 D6 1.29811 0.00050 0.00000 0.00091 0.00099 1.29910 D7 0.37894 0.00011 0.00000 0.00020 0.00017 0.37911 D8 -2.81777 0.00347 0.00000 0.00635 0.00632 -2.81145 D9 -1.78825 -0.00321 0.00000 -0.00587 -0.00579 -1.79404 D10 1.29823 0.00015 0.00000 0.00028 0.00036 1.29859 D11 2.54493 0.00180 0.00000 0.00329 0.00324 2.54817 D12 -0.65178 0.00516 0.00000 0.00944 0.00939 -0.64239 Item Value Threshold Converged? Maximum Force 0.027314 0.000450 NO RMS Force 0.007576 0.000300 NO Maximum Displacement 0.058220 0.001800 NO RMS Displacement 0.029089 0.001200 NO Predicted change in Energy=-3.944001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:16:20 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 0.008780 0.016849 0.001030 2 6 0 1.481823 -0.007175 0.020458 3 6 0 -0.682782 1.317412 -0.008271 4 1 0 -0.344561 -0.574319 -0.875745 5 1 0 -0.362544 -0.574676 0.869987 6 1 0 2.035982 0.849075 0.408640 7 1 0 2.019757 -0.908841 -0.276233 8 1 0 -0.172134 2.220297 -0.348608 9 1 0 -1.732060 1.388422 0.282774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473367 0.000000 3 C 1.473027 2.537887 0.000000 4 H 1.114928 2.111993 2.108448 0.000000 5 H 1.114841 2.108423 2.110423 1.745824 0.000000 6 H 2.228966 1.091302 2.790131 3.056580 2.827160 7 H 2.231099 1.091054 3.511655 2.461975 2.664741 8 H 2.238339 2.798824 1.091692 2.849120 3.055013 9 H 2.234081 3.513623 1.091208 2.668271 2.464578 6 7 8 9 6 H 0.000000 7 H 1.886686 0.000000 8 H 2.707295 3.821142 0.000000 9 H 3.808527 4.434640 1.877240 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001189 -0.486179 0.001510 2 6 0 1.269054 0.264287 0.012872 3 6 0 -1.268627 0.260110 -0.019174 4 1 0 0.010548 -1.186179 -0.866233 5 1 0 -0.006907 -1.173212 0.879456 6 1 0 1.292783 1.288885 0.387806 7 1 0 2.199644 -0.226449 -0.276234 8 1 0 -1.305412 1.292219 -0.372998 9 1 0 -2.200358 -0.224575 0.276957 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6778488 9.3963146 8.0798577 Leave Link 202 at Mon Mar 16 10:16:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4929042511 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 Mon Mar 16 10:16:22 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 Mon Mar 16 10:16:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:16:25 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.837176776541 Leave Link 401 at Mon Mar 16 10:16:26 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.763080497062 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763080497062 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.25D-04 MaxDP=4.40D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -117.763362901531 Delta-E= -0.000282404469 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763362901531 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.987D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.61D-03 DE=-2.82D-04 OVMax= 2.30D-03 Cycle 3 Pass 0 IDiag 1: E= -117.763655401044 Delta-E= -0.000292499513 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.763655401044 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.569D+00 0.106D+01 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.106D+01 0.512D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.81D-05 MaxDP=2.31D-03 DE=-2.92D-04 OVMax= 5.92D-03 Cycle 4 Pass 0 IDiag 1: E= -117.763649089105 Delta-E= 0.000006311939 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.763655401044 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 7.03D-04 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.479D+00 0.888D+00 0.458D+00 0.134D+00 Coeff-En: 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.131D+00 0.243D+00 0.539D+00 0.349D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.62D-03 DE= 6.31D-06 OVMax= 1.12D-02 Cycle 5 Pass 0 IDiag 1: E= -117.763617065125 Delta-E= 0.000032023981 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -117.763655401044 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 6.23D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.300D-01 0.525D-01 0.184D+00 0.494D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.769D-01 0.581D+00 0.342D+00 Coeff: -0.712D-02 0.124D-01 0.102D+00 0.560D+00 0.332D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=1.88D-03 DE= 3.20D-05 OVMax= 5.24D-03 Cycle 6 Pass 0 IDiag 1: E= -117.763670882871 Delta-E= -0.000053817746 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763670882871 IErMin= 6 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.512D-02-0.102D-01-0.279D-01 0.299D+00 0.646D-01 0.670D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.000D+00 0.791D+00 Coeff: 0.511D-02-0.102D-01-0.279D-01 0.299D+00 0.645D-01 0.670D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.83D-04 DE=-5.38D-05 OVMax= 1.44D-03 Cycle 7 Pass 0 IDiag 1: E= -117.763673456863 Delta-E= -0.000002573992 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763673456863 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff-Com: 0.614D+00 Coeff: 0.419D-02-0.790D-02-0.203D-01 0.107D+00 0.150D-01 0.288D+00 Coeff: 0.614D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-2.57D-06 OVMax= 8.03D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.763727601388 Delta-E= -0.000054144525 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.763727601388 IErMin= 1 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.35D-06 DE=-5.41D-05 OVMax= 3.50D-05 Cycle 9 Pass 1 IDiag 1: E= -117.763727609879 Delta-E= -0.000000008491 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.763727609879 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01 0.982D+00 Coeff: 0.179D-01 0.982D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.99D-05 DE=-8.49D-09 OVMax= 9.61D-05 Cycle 10 Pass 1 IDiag 1: E= -117.763727601667 Delta-E= 0.000000008212 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.763727609879 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.869D+00 0.143D+00 Coeff: -0.120D-01 0.869D+00 0.143D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.09D-05 DE= 8.21D-09 OVMax= 1.01D-04 Cycle 11 Pass 1 IDiag 1: E= -117.763727609823 Delta-E= -0.000000008156 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.763727609879 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.412D+00 0.147D+00 0.461D+00 Coeff: -0.200D-01 0.412D+00 0.147D+00 0.461D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=6.11D-06 DE=-8.16D-09 OVMax= 1.80D-05 Cycle 12 Pass 1 IDiag 1: E= -117.763727610219 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.763727610219 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-02 0.118D+00 0.525D-01 0.197D+00 0.641D+00 Coeff: -0.819D-02 0.118D+00 0.525D-01 0.197D+00 0.641D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=9.14D-07 DE=-3.96D-10 OVMax= 2.49D-06 Cycle 13 Pass 1 IDiag 1: E= -117.763727610224 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.763727610224 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.276D-01 0.136D-01 0.547D-01 0.246D+00 0.661D+00 Coeff: -0.227D-02 0.276D-01 0.136D-01 0.547D-01 0.246D+00 0.661D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.28D-06 DE=-5.60D-12 OVMax= 4.31D-06 Cycle 14 Pass 1 IDiag 1: E= -117.763727610234 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.763727610234 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.113D-01 0.806D-02 0.385D-01 0.270D+00 0.140D+01 Coeff-Com: -0.730D+00 Coeff: -0.159D-02 0.113D-01 0.806D-02 0.385D-01 0.270D+00 0.140D+01 Coeff: -0.730D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.26D-06 DE=-9.89D-12 OVMax= 7.66D-06 Cycle 15 Pass 1 IDiag 1: E= -117.763727610221 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.763727610234 IErMin= 8 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 6.46D-14 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.470D-02-0.122D-02-0.247D-02 0.415D-01 0.407D+00 Coeff-Com: -0.300D+00 0.860D+00 Coeff: 0.121D-03-0.470D-02-0.122D-02-0.247D-02 0.415D-01 0.407D+00 Coeff: -0.300D+00 0.860D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.70D-07 DE= 1.31D-11 OVMax= 8.70D-07 Cycle 16 Pass 1 IDiag 1: E= -117.763727610221 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.50D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.763727610234 IErMin= 9 ErrMin= 3.50D-09 ErrMax= 3.50D-09 EMaxC= 1.00D-01 BMatC= 4.77D-15 BMatP= 6.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-04-0.220D-02-0.710D-03-0.215D-02 0.924D-02 0.117D+00 Coeff-Com: -0.101D+00 0.379D+00 0.601D+00 Coeff: 0.822D-04-0.220D-02-0.710D-03-0.215D-02 0.924D-02 0.117D+00 Coeff: -0.101D+00 0.379D+00 0.601D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.14D-10 MaxDP=1.28D-08 DE= 2.27D-13 OVMax= 2.87D-08 SCF Done: E(UB+HF-LYP) = -117.763727610 A.U. after 16 cycles Convg = 0.7145D-09 -V/T = 2.0090 S**2 = 0.0000 KE= 1.167131984951D+02 PE=-4.109764894527D+02 EE= 1.070066590963D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:16:48 2009, MaxMem= 157286400 cpu: 20.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:16:49 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 Mon Mar 16 10:16:50 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 Mon Mar 16 10:16:55 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.89660838D-03-3.68888375D-01 1.34786744D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016092667 0.025674718 -0.001034857 2 6 -0.011798141 -0.012005760 0.008942235 3 6 -0.006515564 -0.013839003 -0.007931489 4 1 -0.000924846 -0.001482706 0.000106114 5 1 -0.000882774 -0.001211456 0.000135490 6 1 0.001747177 -0.000140266 -0.002011555 7 1 0.000477434 0.002278866 -0.003466210 8 1 0.000246265 0.000430029 0.001570262 9 1 0.001557782 0.000295577 0.003690010 ------------------------------------------------------------------- Cartesian Forces: Max 0.025674718 RMS 0.007765401 Leave Link 716 at Mon Mar 16 10:16:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019150665 RMS 0.004875606 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 8 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 37 39 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02910035 RMS(Int)= 0.00036788 Iteration 2 RMS(Cart)= 0.00056932 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78426 -0.00936 0.00000 -0.02445 -0.02445 2.75981 R2 2.78362 -0.00935 0.00000 -0.02441 -0.02441 2.75921 R3 2.10691 0.00100 0.00000 0.00260 0.00260 2.10951 R4 2.10674 0.00104 0.00000 0.00272 0.00272 2.10946 R5 2.06226 0.00006 0.00000 0.00016 0.00016 2.06242 R6 2.06179 -0.00071 0.00000 -0.00184 -0.00184 2.05995 R7 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R8 2.06208 -0.00049 0.00000 -0.00129 -0.00129 2.06079 A1 2.07586 0.01915 0.00000 0.05000 0.05005 2.12591 A2 1.89502 -0.00492 0.00000 -0.01284 -0.01285 1.88217 A3 1.89028 -0.00619 0.00000 -0.01617 -0.01617 1.87410 A4 1.89062 -0.00607 0.00000 -0.01585 -0.01589 1.87473 A5 1.89338 -0.00526 0.00000 -0.01373 -0.01372 1.87966 A6 1.79883 0.00096 0.00000 0.00251 0.00227 1.80110 A7 2.09391 0.00218 0.00000 0.00570 0.00569 2.09960 A8 2.09766 -0.00006 0.00000 -0.00015 -0.00016 2.09749 A9 2.08838 -0.00185 0.00000 -0.00483 -0.00485 2.08353 A10 2.10899 0.00066 0.00000 0.00173 0.00172 2.11071 A11 2.10275 -0.00055 0.00000 -0.00145 -0.00146 2.10129 A12 2.07044 0.00003 0.00000 0.00007 0.00006 2.07051 D1 0.41477 -0.00116 0.00000 -0.00304 -0.00307 0.41170 D2 -2.81352 0.00240 0.00000 0.00627 0.00624 -2.80728 D3 2.58577 0.00104 0.00000 0.00271 0.00267 2.58845 D4 -0.64252 0.00460 0.00000 0.01202 0.01198 -0.63054 D5 -1.75580 -0.00326 0.00000 -0.00851 -0.00844 -1.76424 D6 1.29910 0.00030 0.00000 0.00079 0.00087 1.29996 D7 0.37911 -0.00061 0.00000 -0.00159 -0.00161 0.37750 D8 -2.81145 0.00270 0.00000 0.00705 0.00703 -2.80442 D9 -1.79404 -0.00332 0.00000 -0.00868 -0.00860 -1.80264 D10 1.29859 -0.00001 0.00000 -0.00003 0.00004 1.29863 D11 2.54817 0.00107 0.00000 0.00279 0.00273 2.55090 D12 -0.64239 0.00438 0.00000 0.01143 0.01137 -0.63102 Item Value Threshold Converged? Maximum Force 0.019151 0.000450 NO RMS Force 0.004876 0.000300 NO Maximum Displacement 0.062588 0.001800 NO RMS Displacement 0.028921 0.001200 NO Predicted change in Energy=-3.673761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:16:58 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 0.024304 0.042964 0.000963 2 6 0 1.483283 -0.017351 0.025307 3 6 0 -0.693194 1.314548 -0.012894 4 1 0 -0.327846 -0.548928 -0.877552 5 1 0 -0.348377 -0.547466 0.871931 6 1 0 2.062754 0.823323 0.410804 7 1 0 1.999058 -0.929862 -0.273980 8 1 0 -0.205254 2.230562 -0.351372 9 1 0 -1.742467 1.359256 0.280826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460429 0.000000 3 C 1.460110 2.551953 0.000000 4 H 1.116304 2.092347 2.086542 0.000000 5 H 1.116281 2.086330 2.090194 1.749604 0.000000 6 H 2.220858 1.091387 2.831266 3.042680 2.811628 7 H 2.218477 1.090080 3.514792 2.433904 2.640037 8 H 2.227650 2.836575 1.091666 2.831512 3.038815 9 H 2.220907 3.516504 1.090525 2.642757 2.434847 6 7 8 9 6 H 0.000000 7 H 1.883254 0.000000 8 H 2.775805 3.853993 0.000000 9 H 3.844974 4.421186 1.876666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000819 -0.458843 0.001269 2 6 0 1.276043 0.252860 0.012851 3 6 0 -1.275710 0.249667 -0.018950 4 1 0 0.007956 -1.159276 -0.867913 5 1 0 -0.005949 -1.145204 0.881579 6 1 0 1.331358 1.277547 0.384445 7 1 0 2.192088 -0.259280 -0.281851 8 1 0 -1.339615 1.280966 -0.371190 9 1 0 -2.192750 -0.256852 0.283906 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6093710 9.2985654 8.0857144 Leave Link 202 at Mon Mar 16 10:16:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7391224707 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 Mon Mar 16 10:17:00 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 Mon Mar 16 10:17:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:17:03 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.841468620373 Leave Link 401 at Mon Mar 16 10:17:04 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.764656502844 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.764656502844 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.12D-04 MaxDP=4.65D-03 OVMax= 9.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.764921758911 Delta-E= -0.000265256066 Rises=F Damp=T DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.764921758911 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=2.73D-03 DE=-2.65D-04 OVMax= 2.55D-03 Cycle 3 Pass 0 IDiag 1: E= -117.765199790785 Delta-E= -0.000278031874 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.765199790785 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.608D+00 0.113D+01 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.113D+01 0.475D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.66D-03 DE=-2.78D-04 OVMax= 7.30D-03 Cycle 4 Pass 0 IDiag 1: E= -117.765178523295 Delta-E= 0.000021267490 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.765199790785 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 7.85D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.69D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.487D+00 0.902D+00 0.444D+00 0.140D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.128D+00 0.237D+00 0.613D+00 0.278D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.76D-03 DE= 2.13D-05 OVMax= 8.19D-03 Cycle 5 Pass 0 IDiag 1: E= -117.765201073161 Delta-E= -0.000022549866 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765201073161 IErMin= 3 ErrMin= 3.25D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 4.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.311D-01 0.547D-01 0.264D+00 0.301D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.317D+00 0.519D+00 Coeff: -0.310D-01 0.545D-01 0.264D+00 0.301D+00 0.411D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.12D-03 DE=-2.25D-05 OVMax= 2.82D-03 Cycle 6 Pass 0 IDiag 1: E= -117.765213941007 Delta-E= -0.000012867846 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765213941007 IErMin= 6 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Coeff: 0.118D-01-0.230D-01 0.538D-01 0.746D-01 0.110D+00 0.773D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-1.29D-05 OVMax= 1.82D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.765249977125 Delta-E= -0.000036036119 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765249977125 IErMin= 1 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=7.03D-06 DE=-3.60D-05 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -117.765249983271 Delta-E= -0.000000006145 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765249983271 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.44D-05 DE=-6.15D-09 OVMax= 7.03D-05 Cycle 9 Pass 1 IDiag 1: E= -117.765249979228 Delta-E= 0.000000004043 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.765249983271 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01 0.713D+00 0.234D+00 Coeff: 0.529D-01 0.713D+00 0.234D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.45D-05 DE= 4.04D-09 OVMax= 1.11D-04 Cycle 10 Pass 1 IDiag 1: E= -117.765249980657 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.765249983271 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Coeff: -0.219D-01 0.407D+00 0.318D+00 0.296D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.69D-05 DE=-1.43D-09 OVMax= 5.17D-05 Cycle 11 Pass 1 IDiag 1: E= -117.765249983951 Delta-E= -0.000000003294 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765249983951 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Coeff: -0.102D-01 0.133D+00 0.113D+00 0.113D+00 0.651D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=4.57D-07 DE=-3.29D-09 OVMax= 1.18D-06 Cycle 12 Pass 1 IDiag 1: E= -117.765249983954 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765249983954 IErMin= 6 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-03 0.689D-02 0.691D-02 0.842D-02 0.114D+00 0.865D+00 Coeff: -0.987D-03 0.689D-02 0.691D-02 0.842D-02 0.114D+00 0.865D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=5.19D-07 DE=-2.67D-12 OVMax= 1.72D-06 Cycle 13 Pass 1 IDiag 1: E= -117.765249983956 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.765249983956 IErMin= 6 ErrMin= 3.82D-08 ErrMax= 7.66D-08 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.776D-02 0.793D-02 0.975D-02 0.136D+00 0.105D+01 Coeff-Com: -0.212D+00 Coeff: -0.116D-02 0.776D-02 0.793D-02 0.975D-02 0.136D+00 0.105D+01 Coeff: -0.212D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.67D-07 DE=-1.85D-12 OVMax= 8.92D-07 Cycle 14 Pass 1 IDiag 1: E= -117.765249983954 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.765249983956 IErMin= 6 ErrMin= 3.82D-08 ErrMax= 5.55D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04-0.417D-02-0.283D-02-0.146D-02 0.481D-01 0.736D+00 Coeff-Com: -0.169D+01 0.192D+01 Coeff: -0.384D-04-0.417D-02-0.283D-02-0.146D-02 0.481D-01 0.736D+00 Coeff: -0.169D+01 0.192D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.28D-07 DE= 1.28D-12 OVMax= 2.08D-06 Cycle 15 Pass 1 IDiag 1: E= -117.765249983953 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.07D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.765249983956 IErMin= 9 ErrMin= 4.07D-09 ErrMax= 4.07D-09 EMaxC= 1.00D-01 BMatC= 4.56D-15 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.529D-03 0.125D+00 Coeff-Com: -0.588D+00 0.694D+00 0.774D+00 Coeff: 0.126D-03-0.234D-02-0.206D-02-0.178D-02 0.529D-03 0.125D+00 Coeff: -0.588D+00 0.694D+00 0.774D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.22D-09 MaxDP=4.64D-08 DE= 1.14D-12 OVMax= 1.48D-07 SCF Done: E(UB+HF-LYP) = -117.765249984 A.U. after 15 cycles Convg = 0.2224D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167536990694D+02 PE=-4.114924277247D+02 EE= 1.072343562007D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:17:25 2009, MaxMem= 157286400 cpu: 19.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:17:26 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 Mon Mar 16 10:17:27 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 Mon Mar 16 10:17:33 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.63589867D-03-3.69286221D-01 1.36061806D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009843824 0.015398913 -0.001029249 2 6 -0.005396148 -0.007267627 0.008400225 3 6 -0.005115890 -0.006303216 -0.007293188 4 1 -0.001554958 -0.002548703 0.000858559 5 1 -0.001479307 -0.002286886 -0.000637780 6 1 0.001957824 0.000370497 -0.002653157 7 1 0.000446185 0.001370536 -0.002807848 8 1 0.000258444 0.001138588 0.002315024 9 1 0.001040025 0.000127897 0.002847413 ------------------------------------------------------------------- Cartesian Forces: Max 0.015398913 RMS 0.004948086 Leave Link 716 at Mon Mar 16 10:17:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010948963 RMS 0.002771860 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 9 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 37 39 40 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03055772 RMS(Int)= 0.00043752 Iteration 2 RMS(Cart)= 0.00058885 RMS(Int)= 0.00005641 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75981 -0.00271 0.00000 -0.01238 -0.01238 2.74743 R2 2.75921 -0.00249 0.00000 -0.01137 -0.01137 2.74784 R3 2.10951 0.00117 0.00000 0.00533 0.00533 2.11483 R4 2.10946 0.00121 0.00000 0.00551 0.00551 2.11497 R5 2.06242 0.00039 0.00000 0.00177 0.00177 2.06419 R6 2.05995 -0.00016 0.00000 -0.00075 -0.00075 2.05920 R7 2.06295 0.00035 0.00000 0.00161 0.00161 2.06456 R8 2.06079 -0.00023 0.00000 -0.00104 -0.00104 2.05975 A1 2.12591 0.01095 0.00000 0.05000 0.04998 2.17589 A2 1.88217 -0.00273 0.00000 -0.01246 -0.01253 1.86964 A3 1.87410 -0.00309 0.00000 -0.01413 -0.01416 1.85994 A4 1.87473 -0.00294 0.00000 -0.01345 -0.01353 1.86120 A5 1.87966 -0.00298 0.00000 -0.01362 -0.01366 1.86600 A6 1.80110 -0.00090 0.00000 -0.00410 -0.00434 1.79675 A7 2.09960 0.00245 0.00000 0.01120 0.01116 2.11075 A8 2.09749 -0.00060 0.00000 -0.00274 -0.00277 2.09472 A9 2.08353 -0.00162 0.00000 -0.00738 -0.00742 2.07611 A10 2.11071 0.00135 0.00000 0.00614 0.00611 2.11682 A11 2.10129 -0.00099 0.00000 -0.00452 -0.00455 2.09674 A12 2.07051 -0.00025 0.00000 -0.00112 -0.00115 2.06935 D1 0.41170 -0.00177 0.00000 -0.00809 -0.00810 0.40360 D2 -2.80728 0.00172 0.00000 0.00784 0.00783 -2.79945 D3 2.58845 0.00033 0.00000 0.00150 0.00146 2.58990 D4 -0.63054 0.00382 0.00000 0.01743 0.01739 -0.61314 D5 -1.76424 -0.00337 0.00000 -0.01539 -0.01534 -1.77958 D6 1.29996 0.00012 0.00000 0.00054 0.00060 1.30056 D7 0.37750 -0.00126 0.00000 -0.00575 -0.00575 0.37175 D8 -2.80442 0.00197 0.00000 0.00901 0.00901 -2.79541 D9 -1.80264 -0.00341 0.00000 -0.01557 -0.01552 -1.81816 D10 1.29863 -0.00018 0.00000 -0.00081 -0.00076 1.29787 D11 2.55090 0.00032 0.00000 0.00148 0.00143 2.55232 D12 -0.63102 0.00356 0.00000 0.01624 0.01619 -0.61483 Item Value Threshold Converged? Maximum Force 0.010949 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.073323 0.001800 NO RMS Displacement 0.030356 0.001200 NO Predicted change in Energy=-3.670849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:17:35 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 0.039168 0.068049 0.000769 2 6 0 1.489517 -0.028178 0.032094 3 6 0 -0.706753 1.316081 -0.019260 4 1 0 -0.311753 -0.529154 -0.878229 5 1 0 -0.338786 -0.523234 0.872625 6 1 0 2.098929 0.795603 0.410476 7 1 0 1.981229 -0.952167 -0.271003 8 1 0 -0.244054 2.248298 -0.351644 9 1 0 -1.755234 1.331748 0.278204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453875 0.000000 3 C 1.454092 2.575513 0.000000 4 H 1.119122 2.079481 2.073342 0.000000 5 H 1.119195 2.072260 2.077002 1.751073 0.000000 6 H 2.222568 1.092323 2.885727 3.037619 2.809869 7 H 2.210498 1.089681 3.526127 2.409446 2.621896 8 H 2.226633 2.887017 1.092519 2.827740 3.031369 9 H 2.212190 3.526808 1.089974 2.623724 2.408447 6 7 8 9 6 H 0.000000 7 H 1.879619 0.000000 8 H 2.860195 3.898893 0.000000 9 H 3.893523 4.413508 1.876283 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000601 -0.433319 0.000901 2 6 0 1.287580 0.242902 0.013665 3 6 0 -1.287720 0.240624 -0.019424 4 1 0 0.007322 -1.138088 -0.868404 5 1 0 -0.006419 -1.122701 0.882547 6 1 0 1.379269 1.268902 0.377106 7 1 0 2.187538 -0.292129 -0.288367 8 1 0 -1.382814 1.272477 -0.365595 9 1 0 -2.187663 -0.289703 0.291861 --------------------------------------------------------------------- Rotational constants (GHZ): 43.3692319 9.1416632 8.0295846 Leave Link 202 at Mon Mar 16 10:17:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7701290988 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 Mon Mar 16 10:17:37 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 Mon Mar 16 10:17:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:17:40 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.843837553908 Leave Link 401 at Mon Mar 16 10:17:41 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.765488227337 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765488227337 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.09D-04 MaxDP=5.12D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.765750884982 Delta-E= -0.000262657645 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765750884982 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.95D-03 DE=-2.63D-04 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766028797988 Delta-E= -0.000277913006 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766028797988 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.692D+00 0.129D+01 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.690D+00 0.129D+01 0.403D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.63D-03 DE=-2.78D-04 OVMax= 7.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.766006307474 Delta-E= 0.000022490514 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766028797988 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 3.74D-05 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.485D+00 0.899D+00 0.418D+00 0.167D+00 Coeff-En: 0.000D+00 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.135D+00 0.251D+00 0.602D+00 0.283D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=2.06D-03 DE= 2.25D-05 OVMax= 5.90D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766038305996 Delta-E= -0.000031998522 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766038305996 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.389D-01 0.701D-01 0.302D+00 0.191D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.114D+00 0.767D+00 Coeff: -0.388D-01 0.700D-01 0.301D+00 0.191D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.17D-04 DE=-3.20D-05 OVMax= 7.10D-04 Cycle 6 Pass 0 IDiag 1: E= -117.766040644313 Delta-E= -0.000002338317 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766040644313 IErMin= 6 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Coeff: 0.123D-01-0.236D-01 0.709D-01 0.471D-01 0.140D+00 0.754D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-2.34D-06 OVMax= 1.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.766049612180 Delta-E= -0.000008967867 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766049612180 IErMin= 1 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.06D-05 DE=-8.97D-06 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.766049616659 Delta-E= -0.000000004479 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766049616659 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.876D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.06D-05 DE=-4.48D-09 OVMax= 9.06D-05 Cycle 9 Pass 1 IDiag 1: E= -117.766049609627 Delta-E= 0.000000007032 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.766049616659 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 9.86D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01 0.780D+00 0.175D+00 Coeff: 0.444D-01 0.780D+00 0.175D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.15D-05 DE= 7.03D-09 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -117.766049616291 Delta-E= -0.000000006664 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.766049616659 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Coeff: -0.188D-01 0.412D+00 0.200D+00 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=9.02D-06 DE=-6.66D-09 OVMax= 2.55D-05 Cycle 11 Pass 1 IDiag 1: E= -117.766049617174 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766049617174 IErMin= 5 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.712D+00 Coeff: -0.701D-02 0.109D+00 0.572D-01 0.128D+00 0.712D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=4.11D-07 DE=-8.82D-10 OVMax= 1.15D-06 Cycle 12 Pass 1 IDiag 1: E= -117.766049617175 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766049617175 IErMin= 6 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.154D-01 0.839D-02 0.216D-01 0.236D+00 0.720D+00 Coeff: -0.129D-02 0.154D-01 0.839D-02 0.216D-01 0.236D+00 0.720D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=5.18D-07 DE=-1.51D-12 OVMax= 1.71D-06 Cycle 13 Pass 1 IDiag 1: E= -117.766049617177 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.766049617177 IErMin= 6 ErrMin= 4.28D-08 ErrMax= 7.78D-08 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 3.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.169D-01 0.934D-02 0.244D-01 0.289D+00 0.949D+00 Coeff-Com: -0.287D+00 Coeff: -0.147D-02 0.169D-01 0.934D-02 0.244D-01 0.289D+00 0.949D+00 Coeff: -0.287D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=3.66D-07 DE=-1.73D-12 OVMax= 1.22D-06 Cycle 14 Pass 1 IDiag 1: E= -117.766049617176 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.766049617177 IErMin= 6 ErrMin= 4.28D-08 ErrMax= 5.18D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 3.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03-0.611D-03-0.111D-04 0.303D-02 0.137D+00 0.738D+00 Coeff-Com: -0.140D+01 0.153D+01 Coeff: -0.326D-03-0.611D-03-0.111D-04 0.303D-02 0.137D+00 0.738D+00 Coeff: -0.140D+01 0.153D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=6.64D-07 DE= 1.22D-12 OVMax= 2.19D-06 Cycle 15 Pass 1 IDiag 1: E= -117.766049617175 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.88D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.766049617177 IErMin= 9 ErrMin= 3.88D-09 ErrMax= 3.88D-09 EMaxC= 1.00D-01 BMatC= 2.27D-15 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-04-0.181D-02-0.104D-02-0.176D-02-0.128D-02 0.734D-01 Coeff-Com: -0.278D+00 0.325D+00 0.885D+00 Coeff: 0.856D-04-0.181D-02-0.104D-02-0.176D-02-0.128D-02 0.734D-01 Coeff: -0.278D+00 0.325D+00 0.885D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.72D-09 MaxDP=3.75D-08 DE= 9.95D-13 OVMax= 1.19D-07 SCF Done: E(UB+HF-LYP) = -117.766049617 A.U. after 15 cycles Convg = 0.1718D-08 -V/T = 2.0086 S**2 = 0.0000 KE= 1.167635000622D+02 PE=-4.115538957821D+02 EE= 1.072542170039D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:18:02 2009, MaxMem= 157286400 cpu: 19.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 10:18:03 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 Mon Mar 16 10:18:05 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 Mon Mar 16 10:18:10 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.49779246D-03-3.66463064D-01 1.36882130D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004791820 0.007532608 -0.000959387 2 6 -0.001792311 -0.002845815 0.007748659 3 6 -0.002181610 -0.001770384 -0.006711004 4 1 -0.001657657 -0.002655678 0.002035840 5 1 -0.001489719 -0.002452309 -0.001809463 6 1 0.001378972 0.000576125 -0.003338540 7 1 0.000129903 0.000690989 -0.002104963 8 1 0.000257399 0.001022744 0.003118820 9 1 0.000563203 -0.000098281 0.002020038 ------------------------------------------------------------------- Cartesian Forces: Max 0.007748659 RMS 0.003126409 Leave Link 716 at Mon Mar 16 10:18:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367856 RMS 0.001523522 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 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 37 39 40 41 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03543179 RMS(Int)= 0.00097755 Iteration 2 RMS(Cart)= 0.00101114 RMS(Int)= 0.00018409 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00018408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74743 -0.00013 0.00000 -0.00191 -0.00191 2.74551 R2 2.74784 -0.00001 0.00000 -0.00009 -0.00009 2.74775 R3 2.11483 0.00034 0.00000 0.00502 0.00502 2.11985 R4 2.11497 0.00039 0.00000 0.00578 0.00578 2.12075 R5 2.06419 0.00005 0.00000 0.00070 0.00070 2.06489 R6 2.05920 0.00006 0.00000 0.00087 0.00087 2.06006 R7 2.06456 0.00003 0.00000 0.00049 0.00049 2.06505 R8 2.05975 0.00001 0.00000 0.00012 0.00012 2.05987 A1 2.17589 0.00302 0.00000 0.04477 0.04447 2.22036 A2 1.86964 -0.00062 0.00000 -0.00922 -0.00957 1.86006 A3 1.85994 -0.00026 0.00000 -0.00384 -0.00400 1.85594 A4 1.86120 -0.00010 0.00000 -0.00148 -0.00177 1.85943 A5 1.86600 -0.00081 0.00000 -0.01197 -0.01218 1.85382 A6 1.79675 -0.00223 0.00000 -0.03312 -0.03329 1.76346 A7 2.11075 0.00204 0.00000 0.03034 0.02998 2.14074 A8 2.09472 -0.00092 0.00000 -0.01369 -0.01405 2.08067 A9 2.07611 -0.00095 0.00000 -0.01404 -0.01439 2.06172 A10 2.11682 0.00145 0.00000 0.02150 0.02120 2.13802 A11 2.09674 -0.00117 0.00000 -0.01741 -0.01771 2.07903 A12 2.06935 -0.00021 0.00000 -0.00309 -0.00339 2.06596 D1 0.40360 -0.00224 0.00000 -0.03319 -0.03315 0.37046 D2 -2.79945 0.00110 0.00000 0.01630 0.01635 -2.78310 D3 2.58990 -0.00043 0.00000 -0.00642 -0.00644 2.58346 D4 -0.61314 0.00290 0.00000 0.04308 0.04305 -0.57009 D5 -1.77958 -0.00333 0.00000 -0.04942 -0.04944 -1.82902 D6 1.30056 0.00000 0.00000 0.00007 0.00005 1.30061 D7 0.37175 -0.00180 0.00000 -0.02680 -0.02670 0.34505 D8 -2.79541 0.00129 0.00000 0.01917 0.01926 -2.77614 D9 -1.81816 -0.00337 0.00000 -0.05000 -0.05005 -1.86821 D10 1.29787 -0.00027 0.00000 -0.00404 -0.00409 1.29378 D11 2.55232 -0.00046 0.00000 -0.00690 -0.00695 2.54538 D12 -0.61483 0.00263 0.00000 0.03906 0.03901 -0.57582 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.099699 0.001800 NO RMS Displacement 0.035405 0.001200 NO Predicted change in Energy=-3.571003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 10:18:12 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 0.053187 0.092506 -0.000152 2 6 0 1.499599 -0.035739 0.047387 3 6 0 -0.719955 1.323516 -0.033473 4 1 0 -0.294575 -0.526568 -0.868594 5 1 0 -0.345200 -0.504539 0.862560 6 1 0 2.151687 0.768680 0.396201 7 1 0 1.961259 -0.972467 -0.265366 8 1 0 -0.288074 2.280036 -0.337960 9 1 0 -1.765666 1.301620 0.273429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452864 0.000000 3 C 1.454044 2.603946 0.000000 4 H 1.121777 2.073401 2.073931 0.000000 5 H 1.122252 2.070643 2.070049 1.732035 0.000000 6 H 2.240091 1.092694 2.956145 3.043283 2.841307 7 H 2.201191 1.090139 3.537545 2.377287 2.609776 8 H 2.239611 2.950776 1.092778 2.856334 3.032882 9 H 2.201143 3.535757 1.090036 2.609712 2.372132 6 7 8 9 6 H 0.000000 7 H 1.872305 0.000000 8 H 2.962368 3.955192 0.000000 9 H 3.955345 4.399061 1.874666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000273 -0.410665 -0.000054 2 6 0 1.301241 0.235804 0.019229 3 6 0 -1.302343 0.234979 -0.024143 4 1 0 0.014561 -1.132955 -0.858236 5 1 0 -0.015187 -1.115079 0.873451 6 1 0 1.442164 1.267371 0.350876 7 1 0 2.179593 -0.326602 -0.297947 8 1 0 -1.438025 1.271659 -0.342027 9 1 0 -2.178132 -0.325107 0.303694 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7049982 8.9655845 7.9233134 Leave Link 202 at Mon Mar 16 10:18:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6290675171 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 Mon Mar 16 10:18:15 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= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 10:18:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 10:18:17 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.845173778688 Leave Link 401 at Mon Mar 16 10:18:18 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.766072582529 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766072582529 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.08D-04 MaxDP=6.31D-03 OVMax= 1.05D-02 Cycle 2 Pass 0 IDiag 1: E= -117.766441510144 Delta-E= -0.000368927615 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.766441510144 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=3.56D-03 DE=-3.69D-04 OVMax= 6.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.766805770546 Delta-E= -0.000364260402 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.766805770546 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.837D+00 0.157D+01 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.832D+00 0.156D+01 0.271D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.65D-03 DE=-3.64D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: E= -117.766802496909 Delta-E= 0.000003273637 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.766805770546 IErMin= 3 ErrMin= 6.45D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: -0.493D+00 0.919D+00 0.331D+00 0.243D+00 Coeff-En: 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.490D+00 0.913D+00 0.332D+00 0.245D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.05D-05 MaxDP=2.00D-03 DE= 3.27D-06 OVMax= 6.02D-03 Cycle 5 Pass 0 IDiag 1: E= -117.766847511744 Delta-E= -0.000045014835 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766847511744 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Coeff: -0.459D-01 0.845D-01 0.734D-01 0.736D-01 0.814D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=6.87D-05 DE=-4.50D-05 OVMax= 1.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.766826063440 Delta-E= 0.000021448305 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.766826063440 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 8.34D-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= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=6.87D-05 DE= 2.14D-05 OVMax= 2.49D-04 Cycle 7 Pass 1 IDiag 1: E= -117.766826014851 Delta-E= 0.000000048589 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.766826063440 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D+00 0.225D+00 Coeff: 0.775D+00 0.225D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.17D-04 DE= 4.86D-08 OVMax= 3.78D-04 Cycle 8 Pass 1 IDiag 1: E= -117.766826040817 Delta-E= -0.000000025966 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.766826063440 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00 0.366D+00 0.452D+00 Coeff: 0.183D+00 0.366D+00 0.452D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=5.17D-05 DE=-2.60D-08 OVMax= 1.64D-04 Cycle 9 Pass 1 IDiag 1: E= -117.766826073914 Delta-E= -0.000000033097 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.766826073914 IErMin= 4 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-02 0.157D+00 0.214D+00 0.622D+00 Coeff: 0.678D-02 0.157D+00 0.214D+00 0.622D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=4.14D-06 DE=-3.31D-08 OVMax= 5.00D-06 Cycle 10 Pass 1 IDiag 1: E= -117.766826074179 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.766826074179 IErMin= 5 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.449D-01 0.590D-01 0.254D+00 0.649D+00 Coeff: -0.732D-02 0.449D-01 0.590D-01 0.254D+00 0.649D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=6.11D-07 DE=-2.64D-10 OVMax= 1.56D-06 Cycle 11 Pass 1 IDiag 1: E= -117.766826074193 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.766826074193 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.811D-02 0.980D-02 0.474D-01 0.156D+00 0.781D+00 Coeff: -0.204D-02 0.811D-02 0.980D-02 0.474D-01 0.156D+00 0.781D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=1.66D-07 DE=-1.42D-11 OVMax= 4.53D-07 SCF Done: E(UB+HF-LYP) = -117.766826074 A.U. after 11 cycles Convg = 0.9103D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167507768875D+02 PE=-4.112545270428D+02 EE= 1.071078565641D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 10:18:34 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 Mon Mar 16 10:18:35 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 Mon Mar 16 10:18:36 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 Mon Mar 16 10:18:41 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45036547D-03-3.64220948D-01 1.35956776D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002149070 0.003869167 -0.000582234 2 6 -0.001083102 -0.001926947 0.005687145 3 6 -0.000450996 -0.001958509 -0.005087681 4 1 -0.001056689 -0.001148755 0.002168471 5 1 -0.000372966 -0.001251907 -0.001967687 6 1 -0.000403281 0.001496470 -0.003271002 7 1 -0.000029844 0.000326050 -0.001236410 8 1 0.001101084 0.000337753 0.003307002 9 1 0.000146724 0.000256678 0.000982395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687145 RMS 0.002176055 Leave Link 716 at Mon Mar 16 10:18:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711986 RMS 0.001230205 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 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 34 35 36 37 39 40 41 42 2 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03920545 RMS(Int)= 0.00064457 Iteration 2 RMS(Cart)= 0.00068620 RMS(Int)= 0.00016366 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74551 -0.00146 0.00000 -0.02695 -0.02695 2.71857 R2 2.74775 -0.00156 0.00000 -0.02877 -0.02877 2.71898 R3 2.11985 -0.00072 0.00000 -0.01322 -0.01322 2.10663 R4 2.12075 -0.00071 0.00000 -0.01317 -0.01317 2.10758 R5 2.06489 -0.00018 0.00000 -0.00337 -0.00337 2.06153 R6 2.06006 0.00006 0.00000 0.00113 0.00113 2.06119 R7 2.06505 -0.00019 0.00000 -0.00351 -0.00351 2.06155 R8 2.05987 0.00013 0.00000 0.00240 0.00240 2.06227 A1 2.22036 -0.00181 0.00000 -0.03341 -0.03324 2.18712 A2 1.86006 0.00068 0.00000 0.01247 0.01262 1.87268 A3 1.85594 0.00102 0.00000 0.01883 0.01892 1.87486 A4 1.85943 0.00117 0.00000 0.02159 0.02171 1.88113 A5 1.85382 0.00059 0.00000 0.01092 0.01103 1.86485 A6 1.76346 -0.00183 0.00000 -0.03376 -0.03381 1.72965 A7 2.14074 -0.00078 0.00000 -0.01432 -0.01470 2.12604 A8 2.08067 0.00025 0.00000 0.00463 0.00425 2.08492 A9 2.06172 0.00055 0.00000 0.01021 0.00984 2.07155 A10 2.13802 -0.00050 0.00000 -0.00929 -0.00962 2.12840 A11 2.07903 0.00029 0.00000 0.00540 0.00507 2.08410 A12 2.06596 0.00017 0.00000 0.00306 0.00273 2.06869 D1 0.37046 -0.00222 0.00000 -0.04094 -0.04096 0.32950 D2 -2.78310 0.00059 0.00000 0.01096 0.01093 -2.77216 D3 2.58346 -0.00129 0.00000 -0.02387 -0.02389 2.55958 D4 -0.57009 0.00152 0.00000 0.02803 0.02800 -0.54209 D5 -1.82902 -0.00266 0.00000 -0.04903 -0.04898 -1.87800 D6 1.30061 0.00016 0.00000 0.00287 0.00291 1.30352 D7 0.34505 -0.00198 0.00000 -0.03655 -0.03658 0.30847 D8 -2.77614 0.00065 0.00000 0.01193 0.01189 -2.76426 D9 -1.86821 -0.00271 0.00000 -0.05000 -0.04994 -1.91815 D10 1.29378 -0.00008 0.00000 -0.00152 -0.00147 1.29231 D11 2.54538 -0.00137 0.00000 -0.02525 -0.02526 2.52012 D12 -0.57582 0.00126 0.00000 0.02323 0.02321 -0.55261 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.106026 0.001800 NO RMS Displacement 0.039167 0.001200 NO Predicted change in Energy=-3.407889D-02 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) 1.4386 -DE/DX = -0.0015 ! ! R2 R(1,3) 1.4388 -DE/DX = -0.0016 ! ! R3 R(1,4) 1.1148 -DE/DX = -0.0007 ! ! R4 R(1,5) 1.1153 -DE/DX = -0.0007 ! ! R5 R(2,6) 1.0909 -DE/DX = -0.0002 ! ! R6 R(2,7) 1.0907 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0909 -DE/DX = -0.0002 ! ! R8 R(3,9) 1.0913 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 125.3127 -DE/DX = -0.0018 ! ! A2 A(2,1,4) 107.2968 -DE/DX = 0.0007 ! ! A3 A(2,1,5) 107.4216 -DE/DX = 0.001 ! ! A4 A(3,1,4) 107.781 -DE/DX = 0.0012 ! ! A5 A(3,1,5) 106.848 -DE/DX = 0.0006 ! ! A6 A(4,1,5) 99.1019 -DE/DX = -0.0018 ! ! A7 A(1,2,6) 121.8131 -DE/DX = -0.0008 ! ! A8 A(1,2,7) 119.4572 -DE/DX = 0.0003 ! ! A9 A(6,2,7) 118.6912 -DE/DX = 0.0006 ! ! A10 A(1,3,8) 121.9482 -DE/DX = -0.0005 ! ! A11 A(1,3,9) 119.4104 -DE/DX = 0.0003 ! ! A12 A(8,3,9) 118.5272 -DE/DX = 0.0002 ! ! D1 D(3,1,2,6) 18.8787 -DE/DX = -0.0022 ! ! D2 D(3,1,2,7) -158.8333 -DE/DX = 0.0006 ! ! D3 D(4,1,2,6) 146.6528 -DE/DX = -0.0013 ! ! D4 D(4,1,2,7) -31.0592 -DE/DX = 0.0015 ! ! D5 D(5,1,2,6) -107.6016 -DE/DX = -0.0027 ! ! D6 D(5,1,2,7) 74.6864 -DE/DX = 0.0002 ! ! D7 D(2,1,3,8) 17.674 -DE/DX = -0.002 ! ! D8 D(2,1,3,9) -158.3804 -DE/DX = 0.0006 ! ! D9 D(4,1,3,8) -109.9019 -DE/DX = -0.0027 ! ! D10 D(4,1,3,9) 74.0437 -DE/DX = -0.0001 ! ! D11 D(5,1,3,8) 144.3924 -DE/DX = -0.0014 ! ! D12 D(5,1,3,9) -31.662 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 6 0.148 Angstoms. Leave Link 103 at Mon Mar 16 10:18:44 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 0.053187 0.092506 -0.000152 2 6 0 1.499599 -0.035739 0.047387 3 6 0 -0.719955 1.323516 -0.033473 4 1 0 -0.294575 -0.526568 -0.868594 5 1 0 -0.345200 -0.504539 0.862560 6 1 0 2.151687 0.768680 0.396201 7 1 0 1.961259 -0.972467 -0.265366 8 1 0 -0.288074 2.280036 -0.337960 9 1 0 -1.765666 1.301620 0.273429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452864 0.000000 3 C 1.454044 2.603946 0.000000 4 H 1.121777 2.073401 2.073931 0.000000 5 H 1.122252 2.070643 2.070049 1.732035 0.000000 6 H 2.240091 1.092694 2.956145 3.043283 2.841307 7 H 2.201191 1.090139 3.537545 2.377287 2.609776 8 H 2.239611 2.950776 1.092778 2.856334 3.032882 9 H 2.201143 3.535757 1.090036 2.609712 2.372132 6 7 8 9 6 H 0.000000 7 H 1.872305 0.000000 8 H 2.962368 3.955192 0.000000 9 H 3.955345 4.399061 1.874666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000273 -0.410665 -0.000054 2 6 0 1.301241 0.235804 0.019229 3 6 0 -1.302343 0.234979 -0.024143 4 1 0 0.014561 -1.132955 -0.858236 5 1 0 -0.015187 -1.115079 0.873451 6 1 0 1.442164 1.267371 0.350876 7 1 0 2.179593 -0.326602 -0.297947 8 1 0 -1.438025 1.271659 -0.342027 9 1 0 -2.178132 -0.325107 0.303694 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7049982 8.9655845 7.9233134 Leave Link 202 at Mon Mar 16 10:18:45 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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20942 -10.18347 -10.18333 -0.79321 -0.65936 Alpha occ. eigenvalues -- -0.56753 -0.45142 -0.44558 -0.41555 -0.36844 Alpha occ. eigenvalues -- -0.35243 -0.15823 Alpha virt. eigenvalues -- -0.09118 0.06178 0.10441 0.10548 0.11584 Alpha virt. eigenvalues -- 0.14617 0.16344 0.23520 0.30678 0.39963 Alpha virt. eigenvalues -- 0.42323 0.49212 0.49457 0.51069 0.53623 Alpha virt. eigenvalues -- 0.54564 0.56450 0.63746 0.64221 0.65347 Alpha virt. eigenvalues -- 0.65526 0.68062 0.70342 0.86230 0.87966 Alpha virt. eigenvalues -- 0.90388 0.96875 0.99461 1.00043 1.26412 Alpha virt. eigenvalues -- 1.29838 1.35885 1.40384 1.41692 1.47147 Alpha virt. eigenvalues -- 1.48643 1.52101 1.52463 1.55918 1.62793 Alpha virt. eigenvalues -- 1.66919 1.69742 1.75698 1.76577 1.81134 Alpha virt. eigenvalues -- 1.85199 1.90720 1.94332 2.06837 2.10795 Alpha virt. eigenvalues -- 2.14761 2.19891 2.23846 2.24835 2.38584 Alpha virt. eigenvalues -- 2.39706 2.58204 2.58881 2.61718 2.86224 Beta occ. eigenvalues -- -10.20942 -10.18347 -10.18333 -0.79321 -0.65936 Beta occ. eigenvalues -- -0.56753 -0.45142 -0.44558 -0.41555 -0.36844 Beta occ. eigenvalues -- -0.35243 -0.15823 Beta virt. eigenvalues -- -0.09118 0.06178 0.10441 0.10548 0.11584 Beta virt. eigenvalues -- 0.14617 0.16344 0.23520 0.30678 0.39963 Beta virt. eigenvalues -- 0.42323 0.49212 0.49457 0.51069 0.53623 Beta virt. eigenvalues -- 0.54564 0.56450 0.63746 0.64221 0.65347 Beta virt. eigenvalues -- 0.65526 0.68062 0.70342 0.86230 0.87966 Beta virt. eigenvalues -- 0.90388 0.96875 0.99461 1.00043 1.26412 Beta virt. eigenvalues -- 1.29838 1.35885 1.40384 1.41692 1.47147 Beta virt. eigenvalues -- 1.48643 1.52101 1.52463 1.55918 1.62793 Beta virt. eigenvalues -- 1.66919 1.69742 1.75698 1.76577 1.81134 Beta virt. eigenvalues -- 1.85199 1.90720 1.94332 2.06837 2.10795 Beta virt. eigenvalues -- 2.14761 2.19891 2.23846 2.24835 2.38584 Beta virt. eigenvalues -- 2.39706 2.58204 2.58881 2.61718 2.86224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.476182 0.502290 0.501397 0.326209 0.324687 -0.036052 2 C 0.502290 4.970337 -0.094679 -0.003789 -0.035209 0.396121 3 C 0.501397 -0.094679 4.971786 -0.036056 -0.002602 -0.008307 4 H 0.326209 -0.003789 -0.036056 0.625405 0.002467 0.007764 5 H 0.324687 -0.035209 -0.002602 0.002467 0.622622 0.004796 6 H -0.036052 0.396121 -0.008307 0.007764 0.004796 0.653748 7 H -0.002830 0.369195 0.006211 -0.011542 0.001580 -0.045927 8 H -0.036348 -0.008227 0.395707 0.005006 0.007744 0.002972 9 H -0.002960 0.006209 0.368751 0.001461 -0.011309 0.000271 7 8 9 1 C -0.002830 -0.036348 -0.002960 2 C 0.369195 -0.008227 0.006209 3 C 0.006211 0.395707 0.368751 4 H -0.011542 0.005006 0.001461 5 H 0.001580 0.007744 -0.011309 6 H -0.045927 0.002972 0.000271 7 H 0.663620 0.000265 -0.000348 8 H 0.000265 0.653865 -0.045558 9 H -0.000348 -0.045558 0.663713 Mulliken atomic charges: 1 1 C -0.052576 2 C -0.102248 3 C -0.102209 4 H 0.083075 5 H 0.085225 6 H 0.024615 7 H 0.019776 8 H 0.024573 9 H 0.019770 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.115724 2 C -0.057858 3 C -0.057866 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C -0.000001 3 C 0.000001 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 spin densities= 0.00000 Electronic spatial extent (au): = 201.2057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0037 Y= -0.9258 Z= 0.0346 Tot= 0.9264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2747 YY= -18.7630 ZZ= -21.4362 XY= -0.0048 XZ= -0.4180 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7834 YY= 1.7283 ZZ= -0.9449 XY= -0.0048 XZ= -0.4180 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0527 YYY= -0.9949 ZZZ= 0.0787 XYY= -0.0063 XXY= -1.1631 XXZ= 0.0702 XZZ= 0.0077 YZZ= -1.8466 YYZ= 0.0154 XYZ= 1.6455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.1288 YYYY= -54.1488 ZZZZ= -32.3807 XXXY= -0.0037 XXXZ= -3.4294 YYYX= -0.0231 YYYZ= 0.0373 ZZZX= -0.0852 ZZZY= -0.0311 XXYY= -40.5823 XXZZ= -42.2484 YYZZ= -13.3574 XXYZ= 0.0195 YYXZ= 1.2529 ZZXY= 0.0080 N-N= 6.962906751706D+01 E-N=-4.112545275993D+02 KE= 1.167507768875D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 -0.00003 -0.00001 -0.00001 3 C(13) 0.00000 0.00003 0.00001 0.00001 4 H(1) 0.00000 0.00006 0.00002 0.00002 5 H(1) 0.00000 -0.00006 -0.00002 -0.00002 6 H(1) 0.00000 0.00001 0.00001 0.00000 7 H(1) 0.00000 0.00001 0.00001 0.00000 8 H(1) 0.00000 -0.00002 -0.00001 -0.00001 9 H(1) 0.00000 -0.00001 -0.00001 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000001 0.000001 -0.000001 3 Atom -0.000001 -0.000001 0.000001 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000001 3 Atom 0.000000 0.000000 0.000001 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.6494 0.7055 -0.2838 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3937 0.0074 0.9192 Bcc 0.0000 0.000 0.000 0.000 -0.6505 0.7087 0.2730 Baa 0.0000 0.000 0.000 0.000 0.1216 -0.3170 0.9406 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1917 0.9223 0.3357 Bcc 0.0000 0.000 0.000 0.000 0.9739 0.2211 -0.0514 Baa 0.0000 0.000 0.000 0.000 0.9721 -0.2280 -0.0560 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.1972 0.9224 -0.3322 Bcc 0.0000 0.000 0.000 0.000 0.1274 0.3119 0.9415 Baa 0.0000 0.000 0.000 0.000 0.6839 0.6783 0.2686 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0268 -0.3913 0.9199 Bcc 0.0000 0.000 0.000 0.000 0.7290 -0.6219 -0.2858 Baa 0.0000 0.000 0.000 0.000 0.7296 0.6176 -0.2937 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0307 0.3994 0.9163 Bcc 0.0000 0.000 0.000 0.000 0.6832 -0.6775 0.2724 Baa 0.0000 0.000 0.000 0.000 0.0706 0.9615 0.2657 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1212 -0.2727 0.9544 Bcc 0.0000 0.000 0.000 0.000 0.9901 -0.0352 -0.1358 Baa 0.0000 0.000 0.000 0.000 0.7776 -0.5578 -0.2902 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1119 -0.3315 0.9368 Bcc 0.0000 0.000 0.000 0.000 0.6188 0.7609 0.1953 Baa 0.0000 0.000 0.000 0.000 0.9898 0.0308 -0.1391 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1267 0.2563 0.9583 Bcc 0.0000 0.000 0.000 0.000 -0.0652 0.9661 -0.2498 Baa 0.0000 0.000 0.000 0.000 -0.6196 0.7618 -0.1892 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1254 0.3340 0.9342 Bcc 0.0000 0.000 0.000 0.000 0.7748 0.5551 -0.3025 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 16 10:18:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) Make no judgements where you have no compassion. -- Anne McCaffrey Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g03_e01/g03/l9999.exe at Mon Mar 16 10:18:47 2009. Job cpu time: 0 days 0 hours 26 minutes 3.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1