Entering Link 1 = C:\G09W\l1.exe PID= 3128. 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\CARBENE_B3LYP.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; ----------- Carbene_DFT ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C 0. 0. 0.11381 H 0. 0.96899 -0.34143 H 0. -0.96899 -0.34143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0706 estimate D2E/DX2 ! ! R2 R(1,3) 1.0706 estimate D2E/DX2 ! ! A1 A(2,1,3) 129.6706 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 0.000000 0.000000 0.113811 2 1 0 0.000000 0.968993 -0.341434 3 1 0 0.000000 -0.968993 -0.341434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.070605 0.000000 3 H 1.070605 1.937986 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] 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 0.113811 2 1 0 0.000000 0.968993 -0.341434 3 1 0 0.000000 -0.968993 -0.341434 --------------------------------------------------------------------- Rotational constants (GHZ): 1413.0049653 267.0304439 224.5877325 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 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. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.2043982122 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) 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=906499. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -39.1415366503 A.U. after 12 cycles Convg = 0.1890D-08 -V/T = 2.0040 = 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.19819 -0.62847 -0.43621 -0.11560 -0.09044 Alpha virt. eigenvalues -- 0.12162 0.19000 0.54767 0.55447 0.59334 Alpha virt. eigenvalues -- 0.65890 0.94704 0.96857 Condensed to atoms (all electrons): 1 2 3 1 C 5.585957 0.347867 0.347867 2 H 0.347867 0.550239 -0.038951 3 H 0.347867 -0.038951 0.550239 Mulliken atomic charges: 1 1 C -0.281690 2 H 0.140845 3 H 0.140845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.010979 -0.024287 -0.024287 2 H -0.024287 0.036088 0.006995 3 H -0.024287 0.006995 0.036088 Mulliken atomic spin densities: 1 1 C 1.962406 2 H 0.018797 3 H 0.018797 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 23.4634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6996 Tot= 0.6996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8282 YY= -5.8772 ZZ= -7.3406 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8129 YY= 1.1382 ZZ= -0.3253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8861 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3087 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8050 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.2176 YYYY= -13.0158 ZZZZ= -9.1300 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9083 XXZZ= -2.9047 YYZZ= -3.7586 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.204398212176D+00 E-N=-1.491331472476D+02 KE= 5.726185503455D+01 Symmetry A1 KE= 5.307999366022D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.184370108437D+00 Symmetry B2 KE= 2.997491265889D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.40741 229.00217 81.71367 76.38690 2 H(1) 0.01489 33.27182 11.87221 11.09828 3 H(1) 0.01489 33.27182 11.87221 11.09828 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.687305 -1.058348 0.371043 2 Atom -0.057524 0.098163 -0.040639 3 Atom -0.057524 0.098163 -0.040639 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.085702 3 Atom 0.000000 0.000000 0.085702 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0583 -142.020 -50.676 -47.373 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3710 49.790 17.766 16.608 0.0000 0.0000 1.0000 Bcc 0.6873 92.230 32.910 30.765 1.0000 0.0000 0.0000 Baa -0.0815 -43.494 -15.520 -14.508 0.0000 0.4305 0.9026 2 H(1) Bbb -0.0575 -30.692 -10.952 -10.238 1.0000 0.0000 0.0000 Bcc 0.1390 74.186 26.471 24.746 0.0000 0.9026 -0.4305 Baa -0.0815 -43.494 -15.520 -14.508 0.0000 -0.4305 0.9026 3 H(1) Bbb -0.0575 -30.692 -10.952 -10.238 1.0000 0.0000 0.0000 Bcc 0.1390 74.186 26.471 24.746 0.0000 0.9026 0.4305 --------------------------------------------------------------------------------- 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 0.000000000 0.000000000 0.002885199 2 1 0.000000000 0.010523369 -0.001442599 3 1 0.000000000 -0.010523369 -0.001442599 ------------------------------------------------------------------- Cartesian Forces: Max 0.010523369 RMS 0.005098683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010138011 RMS 0.009067642 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 0.37154 R2 0.00000 0.37154 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.37154 0.37154 RFO step: Lambda=-8.07690901D-04 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03608030 RMS(Int)= 0.00044713 Iteration 2 RMS(Cart)= 0.00033211 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.25D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02315 0.01014 0.00000 0.02723 0.02723 2.05038 R2 2.02315 0.01014 0.00000 0.02723 0.02723 2.05038 A1 2.26318 0.00641 0.00000 0.03987 0.03987 2.30305 Item Value Threshold Converged? Maximum Force 0.010138 0.000450 NO RMS Force 0.009068 0.000300 NO Maximum Displacement 0.041654 0.001800 NO RMS Displacement 0.036086 0.001200 NO Predicted change in Energy=-4.050900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.104784 2 1 0 0.000000 0.991036 -0.336920 3 1 0 0.000000 -0.991036 -0.336920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.085013 0.000000 3 H 1.085013 1.982071 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] 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 0.110426 2 1 0 0.000000 0.991036 -0.331278 3 1 0 0.000000 -0.991036 -0.331278 --------------------------------------------------------------------- Rotational constants (GHZ): 1500.9677318 255.2839878 218.1765996 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 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. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1195611773 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=906499. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -39.1419436733 A.U. after 11 cycles Convg = 0.5650D-08 -V/T = 2.0051 = 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 0.000000000 0.000000000 -0.002159087 2 1 0.000000000 -0.000481051 0.001079544 3 1 0.000000000 0.000481051 0.001079544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159087 RMS 0.000910147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001620221 RMS 0.001178970 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= -4.07D-04 DEPred=-4.05D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 5.0454D-01 1.6629D-01 Trust test= 1.00D+00 RLast= 5.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.39790 R2 0.02636 0.39790 A1 -0.01341 -0.01341 0.13848 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13723 0.37154 0.42551 RFO step: Lambda=-2.12084820D-05 EMin= 1.37230944D-01 Quartic linear search produced a step of 0.02205. Iteration 1 RMS(Cart)= 0.00598323 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05038 -0.00088 0.00060 -0.00230 -0.00170 2.04868 R2 2.05038 -0.00088 0.00060 -0.00230 -0.00170 2.04868 A1 2.30305 0.00162 0.00088 0.01056 0.01144 2.31448 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.007602 0.001800 NO RMS Displacement 0.005973 0.001200 NO Predicted change in Energy=-1.071390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.100761 2 1 0 0.000000 0.992723 -0.334909 3 1 0 0.000000 -0.992723 -0.334909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.084116 0.000000 3 H 1.084116 1.985447 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] 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 0.108917 2 1 0 0.000000 0.992723 -0.326752 3 1 0 0.000000 -0.992723 -0.326752 --------------------------------------------------------------------- Rotational constants (GHZ): 1542.8328360 254.4167136 218.4017572 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 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. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1239507360 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (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=906499. SCF Done: E(ROB3LYP) = -39.1419587329 A.U. after 8 cycles Convg = 0.8363D-09 -V/T = 2.0050 = 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 0.000000000 0.000000000 -0.000920822 2 1 0.000000000 -0.000293486 0.000460411 3 1 0.000000000 0.000293486 0.000460411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920822 RMS 0.000400574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000622093 RMS 0.000516014 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= -1.51D-05 DEPred=-1.07D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.0454D-01 3.5052D-02 Trust test= 1.41D+00 RLast= 1.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.38057 R2 0.00903 0.38057 A1 0.02059 0.02059 0.09339 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09056 0.37154 0.39244 RFO step: Lambda=-1.50153895D-07 EMin= 9.05558706D-02 Quartic linear search produced a step of 0.68403. Iteration 1 RMS(Cart)= 0.00384505 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04868 -0.00045 -0.00116 -0.00040 -0.00156 2.04712 R2 2.04868 -0.00045 -0.00116 -0.00040 -0.00156 2.04712 A1 2.31448 0.00062 0.00782 -0.00034 0.00748 2.32196 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.005095 0.001800 NO RMS Displacement 0.003841 0.001200 NO Predicted change in Energy=-2.988789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.098065 2 1 0 0.000000 0.993586 -0.333561 3 1 0 0.000000 -0.993586 -0.333561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.083288 0.000000 3 H 1.083288 1.987172 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] 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 0.107906 2 1 0 0.000000 0.993586 -0.323719 3 1 0 0.000000 -0.993586 -0.323719 --------------------------------------------------------------------- Rotational constants (GHZ): 1571.8812857 253.9751411 218.6474060 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 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. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1281954587 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (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=906499. SCF Done: E(ROB3LYP) = -39.1419617626 A.U. after 7 cycles Convg = 0.4180D-08 -V/T = 2.0050 = 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 0.000000000 0.000000000 -0.000002701 2 1 0.000000000 -0.000006788 0.000001351 3 1 0.000000000 0.000006788 0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000003384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006764 RMS 0.000005788 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= -3.03D-06 DEPred=-2.99D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 7.80D-03 DXNew= 5.0454D-01 2.3393D-02 Trust test= 1.01D+00 RLast= 7.80D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.37456 R2 0.00302 0.37456 A1 0.01921 0.01921 0.09164 ITU= 1 1 1 0 Eigenvalues --- 0.08908 0.37154 0.38014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99979 0.00021 Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04712 -0.00001 0.00000 -0.00002 -0.00002 2.04710 R2 2.04712 -0.00001 0.00000 -0.00002 -0.00002 2.04710 A1 2.32196 0.00000 0.00000 -0.00002 -0.00003 2.32194 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.509628D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 133.0386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.098065 2 1 0 0.000000 0.993586 -0.333561 3 1 0 0.000000 -0.993586 -0.333561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.083288 0.000000 3 H 1.083288 1.987172 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] 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 0.107906 2 1 0 0.000000 0.993586 -0.323719 3 1 0 0.000000 -0.993586 -0.323719 --------------------------------------------------------------------- Rotational constants (GHZ): 1571.8812857 253.9751411 218.6474060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.19954 -0.62383 -0.43690 -0.11279 -0.09018 Alpha virt. eigenvalues -- 0.11349 0.18833 0.54803 0.55444 0.61075 Alpha virt. eigenvalues -- 0.64848 0.93390 0.95999 Condensed to atoms (all electrons): 1 2 3 1 C 5.594282 0.345797 0.345797 2 H 0.345797 0.546871 -0.035605 3 H 0.345797 -0.035605 0.546871 Mulliken atomic charges: 1 1 C -0.285875 2 H 0.142938 3 H 0.142938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.010882 -0.023999 -0.023999 2 H -0.023999 0.035940 0.006616 3 H -0.023999 0.006616 0.035940 Mulliken atomic spin densities: 1 1 C 1.962885 2 H 0.018558 3 H 0.018558 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 23.7053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6843 Tot= 0.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8634 YY= -5.7725 ZZ= -7.4227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8439 YY= 1.2470 ZZ= -0.4031 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8344 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.2703 YYYY= -13.1931 ZZZZ= -9.1039 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9968 XXZZ= -2.9067 YYZZ= -3.8475 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.128195458658D+00 E-N=-1.488885009264D+02 KE= 5.721005025242D+01 Symmetry A1 KE= 5.306227533695D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.183690797681D+00 Symmetry B2 KE= 2.964084117782D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.37925 213.17703 76.06686 71.10820 2 H(1) 0.01410 31.51773 11.24631 10.51318 3 H(1) 0.01410 31.51773 11.24631 10.51318 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.681179 -1.063242 0.382062 2 Atom -0.057866 0.101555 -0.043689 3 Atom -0.057866 0.101555 -0.043689 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.080249 3 Atom 0.000000 0.000000 0.080249 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0632 -142.677 -50.911 -47.592 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3821 51.269 18.294 17.102 0.0000 0.0000 1.0000 Bcc 0.6812 91.408 32.617 30.490 1.0000 0.0000 0.0000 Baa -0.0793 -42.310 -15.097 -14.113 0.0000 0.4056 0.9141 2 H(1) Bbb -0.0579 -30.874 -11.017 -10.299 1.0000 0.0000 0.0000 Bcc 0.1372 73.184 26.114 24.412 0.0000 0.9141 -0.4056 Baa -0.0793 -42.310 -15.097 -14.113 0.0000 -0.4056 0.9141 3 H(1) Bbb -0.0579 -30.874 -11.017 -10.299 1.0000 0.0000 0.0000 Bcc 0.1372 73.184 26.114 24.412 0.0000 0.9141 0.4056 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1H2(3)|BC608|10-Mar-2011|0||# opt rob3lyp/6-31g geom=connectivity||Carbene_DFT||0,3|C,0.,0.,0.098064 708|H,0.,0.9935859083,-0.333560854|H,0.,-0.9935859083,-0.333560854||Ve rsion=IA32W-G09RevB.01|State=3-B1|HF=-39.1419618|RMSD=4.180e-009|RMSF= 3.384e-006|Dipole=0.,0.,-0.2692124|Quadrupole=-0.627396,0.9271153,-0.2 997193,0.,0.,0.|PG=C02V [C2(C1),SGV(H2)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 15:01:25 2011.