Entering Link 1 = C:\G09W\l1.exe PID= 1716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\InputFiles\CBr2_Triplet_Geo_Opt.chk ------------------------------------- # opt rob3lyp/6-31g geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4/5=5,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C -0.52703 -2.37838 0. Br 1.2458 -1.6676 0. Br -2.02899 -1.19846 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.91 estimate D2E/DX2 ! ! R2 R(1,3) 1.91 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527027 -2.378378 0.000000 2 35 0 1.245795 -1.667604 0.000000 3 35 0 -2.028987 -1.198457 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.910000 0.000000 3 Br 1.910000 3.308217 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.879605 2 35 0 0.000000 -1.654109 -0.075395 3 35 0 0.000000 1.654109 -0.075395 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6881431 1.1702571 1.1433294 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 312.3126527040 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 3-B1. 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -5181.08581250 A.U. after 16 cycles Convg = 0.3945D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -482.80983-482.80972 -61.79383 -61.79189 -56.34091 Alpha occ. eigenvalues -- -56.34082 -56.33707 -56.33692 -56.33681 -56.33672 Alpha occ. eigenvalues -- -10.30257 -8.57152 -8.57028 -6.54145 -6.54144 Alpha occ. eigenvalues -- -6.52696 -6.52695 -6.52613 -6.52613 -2.65768 Alpha occ. eigenvalues -- -2.65762 -2.65353 -2.65345 -2.65287 -2.65271 Alpha occ. eigenvalues -- -2.64126 -2.64126 -2.64126 -2.64125 -0.85290 Alpha occ. eigenvalues -- -0.79757 -0.57014 -0.42803 -0.36525 -0.36062 Alpha occ. eigenvalues -- -0.31831 -0.31061 -0.15301 -0.10132 Alpha virt. eigenvalues -- -0.04435 0.03036 0.40583 0.44755 0.45202 Alpha virt. eigenvalues -- 0.46217 0.48193 0.49568 0.50961 0.56168 Alpha virt. eigenvalues -- 0.58217 0.64418 0.66223 0.86766 6.49813 Alpha virt. eigenvalues -- 6.64426 38.91776 40.37121 Condensed to atoms (all electrons): 1 2 3 1 C 6.101341 0.123674 0.123674 2 Br 0.123674 34.761801 -0.059819 3 Br 0.123674 -0.059819 34.761801 Mulliken atomic charges: 1 1 C -0.348689 2 Br 0.174344 3 Br 0.174344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.348689 2 Br 0.174344 3 Br 0.174344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.873323 -0.162001 -0.162001 2 Br -0.162001 0.375135 0.012206 3 Br -0.162001 0.012206 0.375135 Mulliken atomic spin densities: 1 1 C 1.549321 2 Br 0.225340 3 Br 0.225340 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 794.8073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5753 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7910 YY= -40.1625 ZZ= -41.9458 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1579 YY= 1.4706 ZZ= -0.3127 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.6630 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8731 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7666 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0809 YYYY= -598.8714 ZZZZ= -74.6623 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.6977 XXZZ= -20.8430 YYZZ= -113.9390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.123126527040D+02 E-N=-1.946264525958D+04 KE= 7.738080609630D+03 Symmetry A1 KE= 3.325844454615D+03 Symmetry A2 KE= 5.668854659144D+02 Symmetry B1 KE= 5.673917932822D+02 Symmetry B2 KE= 3.277958895818D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.76567 430.37948 153.57009 143.55914 2 Br(79) 0.11503 64.62985 23.06154 21.55820 3 Br(79) 0.11503 64.62985 23.06154 21.55820 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.910475 -0.875270 -0.035205 2 Atom -0.114286 -0.939259 1.053545 3 Atom -0.114286 -0.939259 1.053545 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 1.163453 3 Atom 0.000000 0.000000 -1.163453 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8753 -117.453 -41.910 -39.178 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0352 -4.724 -1.686 -1.576 0.0000 0.0000 1.0000 Bcc 0.9105 122.177 43.596 40.754 1.0000 0.0000 0.0000 Baa -1.4747 -197.808 -70.583 -65.982 0.0000 0.9084 -0.4180 2 Br(79) Bbb -0.1143 -15.330 -5.470 -5.114 1.0000 0.0000 0.0000 Bcc 1.5890 213.138 76.053 71.095 0.0000 0.4180 0.9084 Baa -1.4747 -197.808 -70.583 -65.982 0.0000 0.9084 0.4180 3 Br(79) Bbb -0.1143 -15.330 -5.470 -5.114 1.0000 0.0000 0.0000 Bcc 1.5890 213.138 76.053 71.095 0.0000 -0.4180 0.9084 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001381198 0.009641163 0.000000000 2 35 0.004657396 -0.005586738 0.000000000 3 35 -0.006038594 -0.004054425 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009641163 RMS 0.004721884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024972076 RMS 0.014533578 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.17771 R2 0.00000 0.17771 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.17771 0.17771 0.25000 RFO step: Lambda=-2.52534771D-03 EMin= 1.77709470D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10638952 RMS(Int)= 0.00350784 Iteration 2 RMS(Cart)= 0.00286446 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.00224 0.00000 0.01245 0.01245 3.62183 R2 3.60938 0.00224 0.00000 0.01245 0.01245 3.62183 A1 2.09440 0.02497 0.00000 0.09889 0.09889 2.19328 Item Value Threshold Converged? Maximum Force 0.024972 0.000450 NO RMS Force 0.014534 0.000300 NO Maximum Displacement 0.102616 0.001800 NO RMS Displacement 0.106159 0.001200 NO Predicted change in Energy=-1.275412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519472 -2.325642 0.000000 2 35 0 1.292542 -1.701210 0.000000 3 35 0 -2.083289 -1.217587 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.916588 0.000000 3 Br 1.916588 3.410298 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.806002 2 35 0 0.000000 1.705149 -0.069086 3 35 0 0.000000 -1.705149 -0.069086 --------------------------------------------------------------------- Rotational constants (GHZ): 59.1775119 1.1012470 1.0811281 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 306.0473153240 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -5181.08730601 A.U. after 16 cycles Convg = 0.2089D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779083 0.005438228 0.000000000 2 35 -0.001993553 -0.002489323 0.000000000 3 35 0.001214469 -0.002948906 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438228 RMS 0.002369324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006171563 RMS 0.004188197 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-03 DEPred=-1.28D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0133D-01 Trust test= 1.17D+00 RLast= 1.00D-01 DXMaxT set to 3.01D-01 The second derivative matrix: R1 R2 A1 R1 0.18806 R2 0.01035 0.18806 A1 0.02497 0.02497 0.18383 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15506 0.17771 0.22718 RFO step: Lambda=-2.00610553D-04 EMin= 1.55059994D-01 Quartic linear search produced a step of 0.32543. Iteration 1 RMS(Cart)= 0.04079616 RMS(Int)= 0.00073051 Iteration 2 RMS(Cart)= 0.00078776 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62183 -0.00270 0.00405 -0.02252 -0.01847 3.60336 R2 3.62183 -0.00270 0.00405 -0.02252 -0.01847 3.60336 A1 2.19328 0.00617 0.03218 0.01183 0.04401 2.23729 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.004188 0.000300 NO Maximum Displacement 0.052378 0.001800 NO RMS Displacement 0.040502 0.001200 NO Predicted change in Energy=-1.660777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515501 -2.297924 0.000000 2 35 0 1.300506 -1.716494 0.000000 3 35 0 -2.095223 -1.230020 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.906815 0.000000 3 Br 1.906815 3.430398 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767317 2 35 0 0.000000 1.715199 -0.065770 3 35 0 0.000000 -1.715199 -0.065770 --------------------------------------------------------------------- Rotational constants (GHZ): 65.2948700 1.0883791 1.0705347 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 305.5278858033 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -5181.08750487 A.U. after 16 cycles Convg = 0.5548D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093620 0.000653493 0.000000000 2 35 -0.000744956 -0.000226730 0.000000000 3 35 0.000651336 -0.000426763 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744956 RMS 0.000427986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000778614 RMS 0.000636164 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-04 DEPred=-1.66D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0678D-01 1.5353D-01 Trust test= 1.20D+00 RLast= 5.12D-02 DXMaxT set to 3.01D-01 The second derivative matrix: R1 R2 A1 R1 0.18480 R2 0.00709 0.18480 A1 0.03697 0.03697 0.17218 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12883 0.17771 0.23523 RFO step: Lambda=-4.63278228D-06 EMin= 1.28833565D-01 Quartic linear search produced a step of 0.07872. Iteration 1 RMS(Cart)= 0.00305547 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60336 -0.00078 -0.00145 -0.00293 -0.00438 3.59898 R2 3.60336 -0.00078 -0.00145 -0.00293 -0.00438 3.59898 A1 2.23729 -0.00004 0.00346 -0.00181 0.00166 2.23895 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.003056 0.001200 NO Predicted change in Energy=-3.372638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515271 -2.296319 0.000000 2 35 0 1.299008 -1.717099 0.000000 3 35 0 -2.093956 -1.231021 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.904496 0.000000 3 Br 1.904496 3.427605 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765076 2 35 0 0.000000 1.713803 -0.065578 3 35 0 0.000000 -1.713803 -0.065578 --------------------------------------------------------------------- Rotational constants (GHZ): 65.6779299 1.0901534 1.0723540 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 305.8237479463 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. SCF Done: E(ROB3LYP) = -5181.08750867 A.U. after 9 cycles Convg = 0.1240D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005835 0.000040728 0.000000000 2 35 -0.000121975 -0.000003308 0.000000000 3 35 0.000116140 -0.000037420 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121975 RMS 0.000059133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122169 RMS 0.000118881 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.80D-06 DEPred=-3.37D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 6.41D-03 DXNew= 5.0678D-01 1.9241D-02 Trust test= 1.13D+00 RLast= 6.41D-03 DXMaxT set to 3.01D-01 The second derivative matrix: R1 R2 A1 R1 0.16879 R2 -0.00892 0.16879 A1 0.02352 0.02352 0.17363 ITU= 1 1 1 0 Eigenvalues --- 0.13278 0.17771 0.20071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.59901143D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13901 -0.13901 Iteration 1 RMS(Cart)= 0.00086122 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.59898 -0.00012 -0.00061 -0.00005 -0.00066 3.59832 R2 3.59898 -0.00012 -0.00061 -0.00005 -0.00066 3.59832 A1 2.23895 -0.00012 0.00023 -0.00076 -0.00053 2.23843 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-1.089865D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.9045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 128.2825 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515271 -2.296319 0.000000 2 35 0 1.299008 -1.717099 0.000000 3 35 0 -2.093956 -1.231021 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.904496 0.000000 3 Br 1.904496 3.427605 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765076 2 35 0 0.000000 1.713803 -0.065578 3 35 0 0.000000 -1.713803 -0.065578 --------------------------------------------------------------------- Rotational constants (GHZ): 65.6779299 1.0901534 1.0723540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -482.81076-482.81067 -61.79457 -61.79306 -56.34198 Alpha occ. eigenvalues -- -56.34179 -56.33811 -56.33798 -56.33782 -56.33775 Alpha occ. eigenvalues -- -10.29820 -8.57225 -8.57130 -6.54233 -6.54232 Alpha occ. eigenvalues -- -6.52797 -6.52795 -6.52702 -6.52701 -2.65855 Alpha occ. eigenvalues -- -2.65855 -2.65447 -2.65440 -2.65375 -2.65358 Alpha occ. eigenvalues -- -2.64221 -2.64221 -2.64221 -2.64221 -0.84948 Alpha occ. eigenvalues -- -0.80097 -0.56878 -0.43181 -0.36287 -0.35960 Alpha occ. eigenvalues -- -0.31980 -0.31578 -0.14431 -0.09960 Alpha virt. eigenvalues -- -0.05288 0.04176 0.40916 0.45001 0.45122 Alpha virt. eigenvalues -- 0.46424 0.48479 0.49317 0.50632 0.56617 Alpha virt. eigenvalues -- 0.58276 0.61545 0.69433 0.85614 6.50706 Alpha virt. eigenvalues -- 6.62093 38.98002 40.16467 Condensed to atoms (all electrons): 1 2 3 1 C 6.123702 0.117825 0.117825 2 Br 0.117825 34.744016 -0.041518 3 Br 0.117825 -0.041518 34.744016 Mulliken atomic charges: 1 1 C -0.359352 2 Br 0.179676 3 Br 0.179676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.359352 2 Br 0.179676 3 Br 0.179676 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.911188 -0.178333 -0.178333 2 Br -0.178333 0.388729 0.012344 3 Br -0.178333 0.012344 0.388729 Mulliken atomic spin densities: 1 1 C 1.554522 2 Br 0.222739 3 Br 0.222739 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 840.3877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6051 Tot= 0.6051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7648 YY= -39.5317 ZZ= -42.2076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2635 YY= 1.9697 ZZ= -0.7063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.5192 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5132 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0247 YYYY= -630.4302 ZZZZ= -68.3973 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -122.7892 XXZZ= -19.6749 YYZZ= -121.1897 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.058237479463D+02 E-N=-1.944306320735D+04 KE= 7.738078631359D+03 Symmetry A1 KE= 3.325935728070D+03 Symmetry A2 KE= 5.668565701625D+02 Symmetry B1 KE= 5.674274640537D+02 Symmetry B2 KE= 3.277858869072D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.75542 424.61680 151.51383 141.63692 2 Br(79) 0.14389 80.84916 28.84899 26.96838 3 Br(79) 0.14389 80.84916 28.84899 26.96838 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.900501 -0.881086 -0.019415 2 Atom -0.098739 -0.734200 0.832938 3 Atom -0.098739 -0.734200 0.832938 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -1.310966 3 Atom 0.000000 0.000000 1.310966 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8811 -118.233 -42.189 -39.438 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0194 -2.605 -0.930 -0.869 0.0000 0.0000 1.0000 Bcc 0.9005 120.839 43.118 40.307 1.0000 0.0000 0.0000 Baa -1.4779 -198.244 -70.738 -66.127 0.0000 0.8698 0.4934 2 Br(79) Bbb -0.0987 -13.245 -4.726 -4.418 1.0000 0.0000 0.0000 Bcc 1.5767 211.489 75.464 70.545 0.0000 -0.4934 0.8698 Baa -1.4779 -198.244 -70.738 -66.127 0.0000 0.8698 -0.4934 3 Br(79) Bbb -0.0987 -13.245 -4.726 -4.418 1.0000 0.0000 0.0000 Bcc 1.5767 211.489 75.464 70.545 0.0000 0.4934 0.8698 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1Br2(3)|BC608|10-Mar-2011|0||# opt rob3lyp/6-31g geom=connectivity||Title Card Required||0,3|C,-0.51 52711206,-2.296318638,0.|Br,1.2990083017,-1.7170987752,0.|Br,-2.093956 1447,-1.2310209959,0.||Version=IA32W-G09RevB.01|State=3-B1|HF=-5181.08 75087|RMSD=1.240e-009|RMSF=5.913e-005|Dipole=0.0337588,0.2356463,0.|Qu adrupole=1.4244233,-0.4850772,-0.9393461,-0.279288,0.,0.|PG=C02V [C2(C 1),SGV(Br2)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 19:53:48 2011.